https://doi.org/10.1016/j.molstruc.2021.131135

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4-oxoquinoline-3-carboxamide acyclonucleoside phosphonates hybrids: Human MCF-7 breast cancer cell death induction by oxidative stress-promoting and in silico ADMET studies. 1276:134542-134554. 2023-01-01
Antileishmanial activities of three chalcone derivatives and their association with plasma membrane rigidity as assessed by EPR spectroscopy. 1292:136123. 2023-01-01
Arylboronic acids as safe and specific human butyrylcholinesterase inhibitors. 1:135932-1. 2023-01-01
Casting light on synthetic, SC-XRD and quantum mechanical studies for 2,1-benzothiazine based bis-adducts. 1272:134193. 2023-01-01
Crystal structure determination and DFT analysis of doxorubicin hydrochloride for controlled-release drug formulations. 1:136412-1. 2023-01-01
Crystal structure, vibrational and chemical properties and phase transitions in Glycyl-DL-Aspartic acid and Glycyl-DL-Aspartic acid monohydrated.. 1286:135651. 2023-01-01
Deep eutectic solvent co-catalyzed synthesis and antimicrobial activity of Morita-Baylis-Hillman adducts from isatin derivatives. 1273:134323-134332. 2023-01-01
Efficient synthesis of nicotinaldehyde-based crystalline organic derivatives: Comparative analysis between experimental and DFT study. 1290:135948. 2023-01-01
Experimental and Quantum Chemical Approaches for Hydrazide-based Crystalline Organic Chromophores: Synthesis, SC-XRD, Spectroscopic and Nonlinear Optical Properties. 1272:134208. 2023-01-01
Exploring pyrrolizidine alkaloids in Crotalaria paulina: Isolation and identification of a promising compound. 1292:136171-136177. 2023-01-01
IR and UV-VIS spectroscopic characterization of norbadione A and study of the electronic properties of other pigments derived from pulvinic acid. 1284:135491. 2023-01-01
Interactions between carbon nanotubes and external structures of SARS-CoV-2 using molecular docking and molecular dynamics. 1286:135604. 2023-01-01
Isoflavones-functionalized single-walled and multi-walled carbon nanotubes: Synthesis and characterization of new nanoarchitetonics for biomedical uses. 1294:136351. 2023-01-01
Magnetic properties of an oxo-bridged dinuclear iron(III) complex resulting from the oxidation of mononuclear iron metallacycles with a flexible ethylenediphenylenebis(oxamate) ligand. 1:136472. 2023-01-01
Molecular Structure of Ru(II)/Diphosphine/4,6-dimethyl-2-pyrimidinethiol Complexes: A Combined Experimental and Density Functional Theory Study. 1282:135234. 2023-01-01
Palladium (II) complexes as inhibitors of cathepsin B and topoisomerase I beta: Synthesis, characterization, and cytotoxicity. 1294:136460. 2023-01-01
Preparation, physicochemical characterization and computational studies of Plectranthus ornatus codd essential oil/β-cyclodextrin inclusion complex. 1285:135476. 2023-01-01
Probing ground and low-lying excited states for indole derived compounds of potential herbicide action. asap:136196. 2023-01-01
Spectroscopic characterization and quantum-chemical analysis of hydrazinyl thiazol-4(5H)-one functionalized materials to predict their key electronic and non-linear optical behavior. 1288:135798. 2023-01-01
Structure and in vitro antimicrobial activity of sulfamethoxazole and sulfadiazine polyiodide salts. 1282:135199. 2023-01-01
Structure-based drug design of multi-targeting inhibitors of human pathogen fungi. 1287:135693. 2023-01-01
Structure-based virtual screening of new antitumor natural berberines: bioactivity against pancreas cancer by HIF1 inhibition effect. x:136508. 2023-01-01
Synthesis and spectroscopic characterization of nicotinaldehyde based derivatives: SC-XRD, linear and non-linear optical studies. 1273:134236. 2023-01-01
Synthesis by microwave irradiation of new pyrazole-imidazoline-pyrimidine analogs: Physicochemical and photophysical properties and their biological activity against Trypanosoma cruzi. 1290:135899. 2023-01-01
Synthesis, Characterization and Computational Studies of New Naphthoquinones Fused Isoxazoles by the Regiospecific Tandem Sonogashira-Cyclization Reaction. 1282:135186-13597. 2023-01-01
Synthesis, characterization and molecular docking study of pyrazolines synthesized from chalcones: antioxidant and acetylcholinesterase activities. 1:135961-135997. 2023-01-01
Synthesis, characterization, DFT study, and antibacterial activity of a coordination complex of Cu(II) with 1,10-phenanthroline and L-methionine ligands. 1:136197-136213. 2023-01-01
Synthesis, crystal structure, structural and spectroscopic analysis of (2E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one. 1294:136410-136419. 2023-01-01
Synthesis, cytotoxicity and QSAR studies of indolic cannabinoid-triazole hybrids. 1290:135889-001. 2023-01-01
Synthesis, structure determination, NBO analysis and vibrational/electronic spectroscopic study of Iron(II) Bis(diethyldithiocarbamate) [Fe(DDTC)2]. 1287:135618. 2023-01-01
The direct synthesis of dimethyl carbonate out of carbon dioxide and methanol is catalyzed by D-metals supported on various matrices. -:136110. 2023-01-01
The free hydralazine anti-hypertensive drug and new salts with improved solubility. 1291:136075. 2023-01-01
Thermal and Oxidative Syntheses, Structure, and Optical Properties of 2,6,8-Trisubstituted 1,2,3-Triazolo[4',5':3,4]pyrazolo[1,5-a]pyrimidin-2-ium-1(3)-ides. 1293:136220. 2023-01-01
Unexpected coordination mode for a phenol/pyridine-containing tripodal ligand towards copper(II) ions: Solid state, solution and DFT Studies. 1288:135827. 2023-01-01
A chiral alkali metal capped Ni4 cubane complex: Synthesis, structure, magnetic and catalytic bromination studies. 1247:134412. 2022-01-01
A comparative structural analysis of arylsulfonamide chalcones with potential as a biofuel additive. 1:134736-1. 2022-01-01
A facile synthesis and structural elucidation for furfural based chromophores: Prediction of linear and nonlinear optical properties. 1249:131543. 2022-01-01
Antiangiogenic potential of small polypeptide sequences: In vivo assays, cytotoxicity, synthetic approaches and influence of C-terminal carboxyamidation. 1265:133493. 2022-01-01
Bentonite catalyzed solvent-free synthesis of N--(2-oxoindolin-3-ylidene) benzohydrazide derivatives under microwave irradiation. 1270:133914. 2022-01-01
Bicyclic thiaspiro[4.n]alkanones: investigating their total stereochemistry achieved by the catalyst-free sulfa-Michael reaction. 1267:133617. 2022-01-01
Biochemical functionalization of graphene oxide for directing stem cell differentiation. 1249:131578. 2022-01-01
COMPUTER-AIDED MOLECULAR DESIGN, SYNTHESIS AND EVALUATION OF ANTIFUNGAL ACTIVITY OF HETEROCYCLIC COMPOUNDS. 1:133573. 2022-01-01
Chemical kinetic properties of HNgF → HF + Ng (Ng = Ar, Kr, Xe, and Rn) reactions: An example of fortuitous cancelling of relevant relativistic effects. 1249:131572. 2022-01-01
Crystal structure of BtrK, a decarboxylase involved in the (S)-4-amino-2-hydroxybutyrate (AHBA) formation during butirosin biosynthesis. 1267:133576. 2022-01-01
Design, synthesis, AChE/BChE inhibitory activity, and molecular docking of spiro[chromeno[4,3-b]thieno[3,2-e]pyridine]-7-amine tacrine hybrids. 1266:133485. 2022-01-01
Design, synthesis, molecular docking and biological evaluation of β-carboline derivatives as cholinesterase inhibitors. 1:134291. 2022-01-01
Development, structural, spectroscopic and in silico investigation of new complexes relevant as anti-toxoplasma metallopharmacs. 1265:133380-x. 2022-01-01
Experimental and theoretical studies of a magnetic mesoporous molecularly imprinted polymer for selective adsorption of estrogens from aqueous solutions. 1264:133221. 2022-01-01
Fluorinated N-Quinoxaline-Based Boron Complexes: Synthesis, Photophysical Properties, and Selective DNA/BSA BioInteraction. 1255:132444. 2022-01-01
Fourier transform infrared and Raman spectra of the complex cation diethyldithiocarbamate Cr(III) Di-hydrate, [Cr(DDTC)2(OH2)2]+. UV-Vis spectrum, DFT:B3LYP/6-311G(d, p) structural determination, vibrational and natural bond orbital analysis. 1256:132555. 2022-01-01
Framework robustness in early d-block metal complexes with tripodal polyalcohol ligands. 1:134360-134360. 2022-01-01
Fullerene C60 spectroscopy in [BMIM][PF6] ionic liquid: Molecular dynamics study using polarization effects. 1250:131887. 2022-01-01
Hydrogen peroxide disproportionation: time-resolved optical measurements of spectra, scattering and imaging combined with correlation analysis and simulations. 1251:131992. 2022-01-01
Hydroxyl group interactions in metal dithiocarbamate complexes containing 2-hydroxyethyl substituents. Crystal structure determination, theoretical and Hirshfeld surface study of tris(2-hydroxyethyl(ethyl)amino-dithiocarbamato)indium(III). Survey of hydroxyl group interactions in metal tris(dithiocarbamato) complexes containing 2-hydroxyethyl substituents.. 1269:133783-133800. 2022-01-01
In vitro studies of a series of synthetic compounds for their anti-acetylcholinesterase activities identified arylpyrano[2,3-f]coumarins as hit compounds.. 1260:132799-132799. 2022-01-01
Inspecting the role of synthons in the electronic transition of N-heterocyclic compounds. 1257:132530. 2022-01-01
Isomeric tetrazole-based organic dyes for dye-sensitized solar cells: Structure-property relationships. 1250:131749. 2022-01-01
Joining a host-guest platform and a light-emission motif: pyrazinamide-calixarene hybrids. 1258:132694-37. 2022-01-01
Mixed-Metal Cu-Mn iminodiacetate coordination polymer as heterogeneous catalyst for Morita-Baylis-Hillman reactions. 1263:133133. 2022-01-01
Molecular docking and dynamic simulations of Cefixime, Etoposide and Nebrodenside A against the pathogenic proteins of SARS-CoV-2. 1247:131296. 2022-01-01
New organic photosensitizers based on triphenylamine and hydantoin as anchoring group onto TiO2 Surface. 1251:132072. 2022-01-01
On the experimental and theoretical calculations of rotameric conformations of a new Schiff base derived from amantadine. 1256:132489. 2022-01-01
Oxorhenium(V) complexes with a benzyldithiocarbazate ligand: synthesis, crystal structure, spectroscopic and DFT analyses. 1250:131875. 2022-01-01
Penta-belt: A new carbon nanobelt. 1263:133055. 2022-01-01
Rationalizing the Activity of a hybrid biocatalyst for ethanol oxidation. 1268:133682. 2022-01-01
Schistosomicidal evaluation of synthesized bromo and nitro chalcone derivatives. 1258:1-10. 2022-01-01
Self-association synthesis with ortho-vanillin to promote mono- and heptanuclear complexes and their evaluation as antioxidant agents. 1256:132480. 2022-01-01
Spectroscopic and theoretical studies of some 2-(2`-ethylsulfanyl)acetyl-5-substituted furans and thiophenes. 00:132895-0. 2022-01-01
Spectroscopic, physicochemical, and pharmacokinetic analysis of α,β-amyrin mixture obtained from Protium heptaphyllum (Aubl.) Marchand resin. 1256:132551. 2022-01-01
Spectroscopic, physicochemical, and pharmacokinetic analysis of ,-amyrin mixture obtained from Protium heptaphyllum (Aubl.) March. 1256:132551-2022. 2022-01-01
Structural and electronic investigation of 3,4-dihydropyrimidin-2(1H)-ones (DHPMs): Correlations between spectroscopic and molecular docking features upon salmon sperm DNA. 1266:133546-133556. 2022-01-01
Structural aspects, solid-state properties, and solubility performance of pharmaceutical sertraline-based organic salts.. 1273:134293. 2022-01-01
Structural elucidation of a novel pyrrolizidine alkaloid isolated from Crotalaria retusa L.. 1254:132394-132401. 2022-01-01
Structural, vibrational and photoluminescence properties of samarium doped cobalt tungstates. 1254:131983. 2022-01-01
Structural, vibrational, thermal, and optical properties of L-threonine crystals containing Ce3+ ions. 1:132316-132322. 2022-01-01
Structure modifications of 2-phenylquinoline by Aspergillus genera produce novel derivatives with potent leishmanicidal and anti-inflammatory properties. 1268:133665. 2022-01-01
Synthesis and Schistosomicidal Evaluation of Bromo and Nitro Chalcones Derivatives. 1258:1-10. 2022-01-01
Synthesis and characterization of Schiff base derivatives and its effect on urinary parameters of Wistar rats: A comparative analysis with different classes of diuretics. 1260:132849. 2022-01-01
Synthesis and in vitro evaluation of antimycobacterial activity of two palladium(II) complexes based on 5-alkyl-1,3,4-oxadiazol-2(3H)-thione derivatives. 1270:1-8. 2022-01-01
Synthesis and magnetic properties of cobalt-coordination polymers based on mixed ligands (1,10-phenanthroline and alkyl dicarboxylates). 1261:132820. 2022-01-01
Synthesis, crystal structure and ATR-FTIR, FT-Raman and UV-Vis spectroscopic analysis of dihydrochalcone (3R)-3-(4-chlorophenyl)-3-hydroxy-1-(2-hydroxyphenyl)propan-1-one. 1266:133516-133525. 2022-01-01
Synthesis, crystal structure and noncovalent study of 1,5-Bis[1-(4-Fluorophenyl)ethylidene]-carbohidrazide. 1265:133347. 2022-01-01
Synthesis, crystal structure, ATR-FTIR, FT-Raman and UV spectra, structural and spectroscopic analysis of (3E)‐ 4‐ [4‐ (dimethylamine)phenyl]but‐ 3‐ en‐ 2‐ one. 1263:133222. 2022-01-01
Synthesis, crystal structure, ATR-FTIR, FT-Raman and UV spectra, structure and spectroscopy analysis of (3E)-4-[4-(dimethylamine)phenyl]but-en-2-one. 1264:133222-133232. 2022-01-01
Synthesis, structural and spectroscopic analysis, and antiproliferative activity of chalcone derivate (E)-1-(4-aminophenyl)-3-(benzo[b]thiophen-2-yl)prop‑2-en-1-one in Trypanosoma cruzi. 1253:1-14. 2022-01-01
Synthesis, structural and spectroscopy analysis, and antiproliferative activity of chacone derivate (E)-1-(4-aminophenyl))-3-(benzo[b]thiophen-2-yl)prop-2-en-1-one in Trypanosoma cruzi. 1253:132197-132210. 2022-01-01
Synthesized thiazole-based hydrazides and their spectral characterization along with biological studies: Promising quantum chemical insights. 1270:133923. 2022-01-01
TiO2/SiO2 dopant-free nanophotocatalysts for highly efficient photocatalytic water splitting: Challenging traditional TiO2-based systems. 1269:133792-17. 2022-01-01
Virtual screening of molecular databases for potential inhibitors of the NSP16/NSP10 methyltransferase from SARS-CoV-2. 1261:132951. 2022-01-01
Zinc(II) and copper(II) complexes constructed from new bis(1H-1,2,3-triazole-4-carboxylate)-based ligands. 1259:132703. 2022-01-01
β-Hydroxy Carbonyl Compounds Via Aldol Reaction: Single Crystal Investigation and Quantum Chemical Exploration for the Unveiling of Supramolecular Behavior. 00:130650. 2021-01-01
A comprehensive study of structural, non-covalent interactions and electronic insights into N-aryl substituted thiosemicarbazones via SC-XRD and first-principles DFT approach. 1230:129852. 2021-01-01
A mathematical model to estimate binding sites for ligands in HSA and BSA based on spectrofluorimetry. 1223:129224-1-15. 2021-01-01
A new monoclinic form of a Ru(II)/Fe(II) heterobimetallic complex: Conformation, Crystal packing and Hirshfeld surface. 1236:130330. 2021-01-01
A new polymorph of six-coordinated bis(5,5′-dimethyl-2,2′-bipyridine) nitratocopper(II) nitrate and its DNA interactions. 1224:129035. 2021-01-01
A novel water-soluble platinum(II) complex with the amino acid deoxyalliin: synthesis, crystal structure, theoretical studies and investigations about its antibacterial activity. 1236:130316. 2021-01-01
A preliminary assessment of pregabalin lactam mutagenicity and remarks on -An investigation of pregabalin lactamization process and effect of various pH on reaction: A computational insight-. 1246:131095. 2021-01-01
A rare 6-O-glucoside flavonoid from Citharexylum myrianthum Cham. exhibit diuretic and potassium-sparing effect in rats. 1239:1. 2021-01-01
A single-step multicomponent synthesis of a quinoline derivative and the characterization of its cyclodextrin inclusion complex. 1237:130391. 2021-01-01
Alkyl 2-(2-(arylidene)alkylhydrazinyl)thiazole-4-carboxylates: Synthesis, Acetyl cholinesterase inhibition and docking studies. 1245:131063. 2021-01-01
An experimental XAS and ab initio approach to describe the electronic and local structure of sodium nitroprussiate single crystals. 1245:131119. 2021-01-01
An experimental and theoretical study of the electronic spectra of tetraethylammonium [tris(1,3-dithiole-2-thione-4,5-dithiolato)M] and tetraethylammonium [tris(1,3-dithiole-2-one-4,5-dithiolato)M], for M = Sn(IV) and Sb(V). 1223:129219-129235. 2021-01-01
An outstanding cyclocondensation of 2-aminopyrazine. 1242:130723-XX. 2021-01-01
Antileishmanial activity of 3,4,5-trisubstituted isoxazoles by interaction with Leishmania amazonensis plasma membrane. 1249:131604. 2021-01-01
Complete 1H and 13C NMR structural assignments for five semi-synthetic eremantholides. 1:131004. 2021-01-01
Computational approach in lignin structural models: Influence of non-covalent intramolecular interactions on βO4 bond properties. 1251:131938. 2021-01-01
Computational search for drug repurposing to identify potential inhibitors against SARS-COV-2 using Molecular Docking, QTAIM and IQA methods in viral Spike protein - Human ACE2 interface. 1232:130076. 2021-01-01
Concentration and Solvent Effects, Photochemical and Photophysical Properties of Methyl and Tert-Butyl Zinc(II) and Aluminum(III) Phthalocyanines. 1246:131103. 2021-01-01
Conformational analysis and electronic interactions of some 2- [2--(4--sustituted-phenylsulfanyl)-acetyl]-5-substituted furans and 2- [2--(phenylselanyl)-acetyl]-5-methylfuran. 1225:129088-129096. 2021-01-01
Conformational analysis and reactivity of naringenin. 1245:131027-131037. 2021-01-01
Conformational analysis for infrared spectroscopy and theoretical calculations of some 2-bromo-2-propyl 2-aryl-acetates, ibuprofen and naproxen analogs. 1233:130027. 2021-01-01
Conformational analysis of halobenzaldehydes: A theoretical and spectroscopic study. 1245:131005. 2021-01-01
Conformational and vibrational spectroscopic investigation of N-n-butyl, S-2-nitro-1-(p-tolyl)ethyl dithiocarbamate - a bio-relevant sulfur molecule. .:130450. 2021-01-01
Crystal structure, Hirshfeld surface analysis and PIXEL calculations of the three isomeric (E)-2-((pyridinylmethylidene)hydrazinyl)benzo[d]thiazoles: Occurrence of stacking interactions. 1230:129907. 2021-01-01
Crystal structures and docking studies in cathepsin S of bioactive 1,3¿diphenyl¿4¿(trichloro¿λ4¿tellanyl)but¿2¿en¿1¿one derivatives. 1244:130935. 2021-01-01
Crystal structures, DFT calculations and Hirshfeld surface analysis of two (E)-3-(aryl)-1-(naphthalen-1-yl)prop-2-en-1-one chalcone derivatives, potential Mycobacterium tuberculosis Enoyl ACP reductase (InhA) inhibitors and optical materials: conformational differences within the prop-2-en-1-one unit. 1246:131091. 2021-01-01
DNA interactions, antitubercular and cytotoxic activity of heteroleptic CuII complexes containing 1,10-phenanthroline. 1235:130234. 2021-01-01
Derivation of an accurate geometry of 2-fluoroaniline from rotational spectroscopy and computational chemistry. 1225:129100. 2021-01-01
Drug design of new sigma-1 antagonists against neuropathic pain: A QSAR study using partial least squares and artificial neural networks. 1223:129156. 2021-01-01
Electronic and thermodynamic study of Indium (III) complex with N-ethyl-sulfonyldithiocarbimate. 1237:130364. 2021-01-01
Environmental effects in nitroquinoline derivatives solutions: Solvatochromism, acid-base effect and ion-sensor investigation. 1235:130260. 2021-01-01
Evaluation of chloroquine and hydroxychloroquine as ACE-2 Inhibitors By In Silico Approaches: Cardiac Arrhythmia Cause?. 1244:130946. 2021-01-01
Experimental Studies and Computational Modeling on Cytochrome C Reduction by Quercetin: the role of oxidability and binding affinity. 1244:130995. 2021-01-01
Experimental and theoretical studies of isonitrosoacetanilides derivatives as corrosion inhibitors for mild steel in 1 mol L −1 HCl. 1245:131256-131269. 2021-01-01
Experimental and theoretical study on spectral features, reactivity, solvation, topoisomerase I inhibition and in vitro cytotoxicity in human HepG2 cells of guadiscine and guadiscidine aporphine alkaloids. 1229:129844. 2021-01-01
Exploration of structural, electronic and third order nonlinear optical properties of crystalline chalcone systems: Monoarylidene and unsymmetrical diarylidene cycloalkanones. 1241:130685. 2021-01-01
Formation of a penta- or hexacoordinated Cu−(II) semicarbazone complex: Revisiting semicarbazone metal complexes. 1231:129942. 2021-01-01
Graphene functionalized hybrid nanomaterials for industrial-scale applications: A systematic review. 1239:130518. 2021-01-01
Identification of molecular scaffolds from Caatinga Brazilian biome with potential against Aedes aegypti by molecular docking and molecular dynamics simulations. 1229:129621. 2021-01-01
In silico studies of semi-synthetic benzo[a]phenazines as inhibitors of dihydrofolate reductase from Plasmodium falciparum. 1237:130404. 2021-01-01
Influence of UV-modified GTR on the properties of interlocking concrete paving units. 1:130110. 2021-01-01
Influence of concrete mixer washing waste water on the chemical and mechanical properties of mortars. 1:130003. 2021-01-01
Insights and modelling on the nonlinear optical response, reactivity, and structure of chalcones and dihydrochalcones. 1246:131182. 2021-01-01
Investigating the electronic excitations in Polyoxoniobates: (Nb6O19)8−, (Nb10O28)6− and (XNb12O40)Y with (X=As, P, Si, Ge) and (Y=15− and 16−). 1246:131156. 2021-01-01
Isostructural coordination chains assembled with aminopyrazine: Decreasing photoluminescence yield by Cd(II) replacement for Mn(II). 1236:130352. 2021-01-01
Mechanochemical synthesis and characterization of a novel AAs-Flucytosine drug-drug cocrystal: a versatile model system for green approaches. 1251:132052. 2021-01-01
Modified polystyrene spheres/graphene oxide decorated with silver nanoparticles as bactericidal material. 1233:130091. 2021-01-01
Molecular and Polymeric Metal(II) Chalcogenolate Clusters: Synthesis and Structural Characterization. 1232:130083-10. 2021-01-01
Molecular dynamics simulation of docking structures of SARS-CoV-2 main protease and HIV protease inhibitors. 1225:129143. 2021-01-01
Molecular grafted of nanoparticles on Sisal fibers - Adhesion with cementitious matrices and novel functionalities. 1:1-1. 2021-01-01
Molecular grafting of nanoparticles onto sisal fibers - adhesion to cementitious matrices and novel functionalities. 1234:130171. 2021-01-01
Molecular interactions and vibrational properties of ricobendazole: Insights from quantum chemical calculation and spectroscopic methods. 1230:129889. 2021-01-01
Molecular modifications on β-nitro-styrene derivatives increase their antioxidant capacities. 1243:130853-7. 2021-01-01
Molecular structure features and fast identification of chemical properties of metal carboxylate complexes by FTIR and partial least square regression. 1237:130405. 2021-01-01
Molecularly Imprinted Polymer (MIP) for Thiamethoxam: A Theoretical and Experimental Study. 1231:129980. 2021-01-01
Non-covalent interactions abetted supramolecular arrangements of N-Substituted benzylidene acetohydrazide to direct its solid-state network. 1230:129827. 2021-01-01
O-4-Acetylamino-benzenesulfonylated pyrimidine derivatives: synthesis, SC-XRD, DFT analysis and electronic behaviour investigation. 1224:129308. 2021-01-01
Palladium-catalyzed synthesis of 5-(arylated) pyrimidines, their characterization, electronic communication, and non-linear optical evaluations. 1237:130408. 2021-01-01
Physical-chemical characterization, controlled release, and toxicological potential of galactomannan-bixin microparticles. 1239:130499. 2021-01-01
Polyaniline and magnetite on curaua fibers for molecular interface improvement with a cement matrix. 1:1. 2021-01-01
Prediction of electronic and vibrational properties of Poly (hexamethylene biguanide) Hydrochloride: A combined theoretical and experimental investigation. 1246:131176. 2021-01-01
Promising Ag(I) complexes with N-acylhydrazones from aromatic aldehydes and isoniazid against multidrug resistance in tuberculosis. 1:130193-1. 2021-01-01
Pyridine and Pyrimidine Functionalized Half-Sandwich Ru(II)-N Heterocyclic Carbene Complexes: Synthesis, Structures, Spectra, Electrochemistry and Biological Studies. 1231:129822. 2021-01-01
Recent trends on bioplastics synthesis and characterizations: Polylactic acid (PLA) incorporated with tapioca starch for packaging applications. 1232:129954. 2021-01-01
Relating the crystal structure and third-order nonlinear susceptibility of a new Neolignan derivative. 1249:131566-131566. 2021-01-01
Removal of methylene blue from aqueous solutions using a solid residue of the apple juice industry: full factorial design, equilibrium, thermodynamics and kinetics aspects. 1224:129296. 2021-01-01
Resonance Raman characterization of poly(benzidine) in different oxidation states. 1:130751. 2021-01-01
Rhodizonate complexes with transition metal ions: A new vision from an old building block. 1238:130407. 2021-01-01
Software-assisted methodology for complete assignment of 1H and 13C NMR data of poorly functionalized molecules: The case of the chemical marker diterpene ent-copalic acid.. 1228:129439. 2021-01-01
Spectroscopic (FT-IR, Raman) analysis and computational study on conformational geometry, AIM and biological activity of cephalexin from DFT and molecular docking approach. 1240:130594. 2021-01-01
Spectroscopic analysis by NMR, FT-Raman, ATR-FTIR, and UV-Vis, evaluation of antimicrobial activity, and in silico studies of chalcones derived from 2-hydroxyacetophenone. 1241:130647-130660. 2021-01-01
Spectroscopic and Crystallographic Studies of the Complex tris(O-propyldithiocarbonate)cobalt(III). 1231:129997-130109. 2021-01-01
Structura and spectroscopic analysis, ADMET study, and anxiolytic-like effect in adult sebrafish (Danio rerio) of 4'-[(1E,2E)-1-(2-(2',4'-dinitrophenyl)hydrazone-3-(4-methoxyphenyl)allyl)aniline. 1251:132063-132081. 2021-01-01
Structural and spectroscopic analysis and evaluation of cytotoxic activity of 2-hydroxychalcones against human cancer cell lines. 120:131135-141. 2021-01-01
Structural and spectroscopic analysis of the Cis-Trans isomers of the captopril in the gaseous and aqueous phases. 1243:130872. 2021-01-01
Structural and spectroscopic analysis, ADMET study, and anxiolytic-like effect in adult zebrafish (Danio rerio) of 4--[(1E,2E)-1-(2-(2-,4--dinitrophenyl)hydrazone-3-(4-methoxyphenyl)allyl)aniline. 1250:132064-18. 2021-01-01
Structural and vibrational characterization of 1-(diaminomethylene)-thiouron-1-ium 4-aminobenzoate. 1234:130181. 2021-01-01
Structural characterization, DFT calculations, ADMET studies, antibiotic potentiating activity, evaluation of efflux pump inhibition and molecular docking of chalcone (E)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one. 1227:129692-129708. 2021-01-01
Study of controlled release of ibuprofen magnetic nanocomposites. 1:130067. 2021-01-01
Succinylated isoniazid potential prodrug: Design of Experiments (DoE) for synthesis optimization and computational study of the reaction mechanism by DFT calculations. 1254:132323. 2021-01-01
Sunlight sterilized, recyclable and super hydrophobic anti-COVID laser-induced graphene mask formulation for indelible usability. 1233:130100. 2021-01-01
Synthesis and X-ray crystal structures of polyfunctionalized 4H-chromene derivatives via tricomponent reaction with Knoevenagel adducts as intermediates in aqueous medium. 1223:129226-129236. 2021-01-01
Synthesis and structural characterization of new benzylidene glycosides, cytotoxicity against cancer cell lines and molecular modeling studies. 1233:130186-11. 2021-01-01
Synthesis of drynaran and analogues. 1250:131673. 2021-01-01
Synthesis, Characterization and Antichagasic Evaluation of Thiosemicarbazones Prepared from Chalcones and Dibenzalacetones. 1232:130014. 2021-01-01
Synthesis, characterization and DFT calculated properties of electron-rich hydrazinylthiazoles: Experimental and computational synergy. 1245:131043. 2021-01-01
Synthesis, characterization, 31P{1H} NMR, X-ray structure and voltammetric study of 2-mercaptothiazolines and phosphines ruthenium(II) complexes. 1246:131262. 2021-01-01
Synthesis, characterization, and antibacterial activity of dibenzildithiocarbamate derivates and Ni(II)-Cu(II) coordination compounds. 1245:131109. 2021-01-01
Synthesis, electrochemical and photochemical properties of neutral Ir(III) complex based on 3-Iodopyridine-2-carboxylate ligand. 1224:129312. 2021-01-01
Synthesis, spectroscopic characterization and antibacterial evaluation by chalcones derived of acetophenone isolated from Croton anisodontus Müll.Arg.. 1226:129403-1. 2021-01-01
Synthesis, spectroscopic characterization and in vitro antibacterial and antiviral activities of novel silver(I) complexes with mafenide and ethyl-mafenide. 000:131261. 2021-01-01
Synthesis, spectroscopic characterization, DFT calculations, and molecular docking studies of new unsymmetric bishydrazone derivatives. 1244:131224-131224. 2021-01-01
Synthesis, structural and spectroscopic characterization, in silico study, and antinociceptive effect in adult zebrafish of 2-(4-isobutylphenyl) -N'-phenylpropanohydrazide. 1241:130860. 2021-01-01
The structure, thermodynamic instability and energetics of NI3, its specific impulse and a strategy for its stabilization. 1232:130075. 2021-01-01
Thermodynamic profile and molecular modeling of the interaction between Grb2 dimer and flavonoids Rutin and Morin. 0022:130164. 2021-01-01
Unexpected synthesis of benzimidazole from Schiff base mediated by lanthanide chloride and citotoxic activities. 1:132140. 2021-01-01
Unravelling the diarsenic hydrides: Reactivity and spectroscopic properties. 1244:130971. 2021-01-01
Unveiling geometrical isomers and tautomers of isatin-hydrazones by NMR spectroscopy. 1250:131633. 2021-01-01
2-Amino-3-methylpyridinium, 2-amino-4-methylbenzothiazolium and 2-amino-5-chloropyridinium salts. Experimental and theoretical findings. 1222:128914. 2020-01-01
2-Benzyloxynaphthalene aminoalkylated chalcone designed as acetylcholinesterase inhibitor: Structural characterisation, in vitro biological activity and molecular docking studies. 1222:128898. 2020-01-01
A new salt of clofazimine to improve leprosy treatment. 1214:1-7. 2020-01-01
A potent synthesis and supramolecular synthon hierarchy percipience of (E)-N--(Napthalen-1-yl-methylene)-benzenesulfonohydrazide and 1-Napthaldehyde: A combined experimental and DFT studies. 1221:128797. 2020-01-01
An analysis of spectroscopic, computational and biological activity studies of L-shaped sulfamoylbenzoic acid derivatives: A third order nonlinear optical material. 1210:128070. 2020-01-01
Applications of charge-density analysis to the rational design of molecular materials: A mini review on how to engineer optical or magnetic crystals. 1203:127431. 2020-01-01
Articaine interaction with phospholipid bilayers. 1222:128854. 2020-01-01
Assignment of the relative stereochemistry of two novel vicinal dibromo compounds using NMR and DFT-GIAO calculations. 1:128157-128163. 2020-01-01
Benzenesulfonyl incorporated chalcones: Synthesis, structural and optical properties. 1208:127845. 2020-01-01
Binuclear isophthaloylbis(N,N-diphenylthioureate) transition metal complexes: Synthesis, spectroscopic, thermal and structural characterization. 1210:127999. 2020-01-01
Calcium molybdate: Toxicity and genotoxicity assay in Drosophila melanogaster by SMART test. 1200:127096. 2020-01-01
Characterization and DFT calculation of poly(m-anisidine) synthesized with different dopant acids. 1201:127182-127182. 2020-01-01
Characterization of the structural, spectroscopic, nonlinear optical, electronic properties and antioxidant activity of the N-{4’-[(E)-3-(Fluorophenyl)-1-(phenyl)-prop-2-en-1-one]}-acetamide. 1220:128765-16. 2020-01-01
Characterization of zinc complex with 4-{[(1E)-(2 Hydroxyphenyl) methylidene]amino}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one by FT-IR and FT-Raman spectroscopies and DFT calculations. 1202:127295-127302. 2020-01-01
Chemically synthesized poly(o-methoxyaniline): Influence of counterions on the structural and electrical properties. 1205:127588. 2020-01-01
Comparative Conformational Study of a New Terpenoid-like Chalcone. 1228:129743. 2020-01-01
Crystal structure and spectroscopy properties of new PtII complexes containing 5-alkyl-1,3,4-oxadiazol-2-thione derivatives. 1226:129250. 2020-01-01
Crystal structure, FT-Raman and FTIR spectra and DFT calculations of chalcone (2E)-1-(4-aminophenyl)-3-(furan-2-yl)prop-2-en-1-one monohydrate. 1212:128141. 2020-01-01
Crystal structures and DFT analysis of Palladium(II) complexes with Schiff bases derived from N,N-dialkyl-p-phenylenediamines. 1204:127549. 2020-01-01
Crystal structures, Hirshfeld surface analysis and PIXEL calculations of four (E)-1-(2-hydroxyphenyl)-3-phenylprop-2-en-1-one derivatives, containing methoxy substituents. The importance of π interactions. 1221:128652. 2020-01-01
Crytal stlructure, FT-Raman and FTIR spectra and DFT calculations of chalcone (2E)-1-(4aminophenyl)-3-(furan-2-yl)prop-2-en-1-one. 1212:128-141. 2020-01-01
Cyclization of chalcones into N-propionyl pyrazolines for their single crystal X-ray, computational and antibacterial studies. 1201:127186. 2020-01-01
Detection of antibiotic residues in Cow's milk: A theoretical and experimental vibrational study. 1215:128221. 2020-01-01
Experimental and computational investigations of new indole derivatives: A combined spectroscopic, SC-XRD, DFT/TD-DFT and QTAIM analysis. 1207:127803. 2020-01-01
Experimental and theoretical spectroscopic characterization, NLO response, and reactivity of the pharmacological agent spilanthol and analogues. 1:129423. 2020-01-01
Facile preparation, characterization, SC-XRD and DFT/DTDFT study of diversely functionalized unsymmetrical bis-aryl-α, β-unsaturated ketone derivatives. 1206:127755. 2020-01-01
Full Spectroscopic Characterization and Cytotoxicity Activity of Synthetic Dibenzalacetone Derivatives.. 1231:129670. 2020-01-01
Ground and excited-state properties of 1,3-benzoselenazole derivatives: A combined theoretical and experimental photophysical investigation. 1207:127817. 2020-01-01
Group 10 metal complexes with a tetradentate thiosemicarbazonate ligand: Synthesis, crystal structures and computational insights into the catalysis for C-C coupling via Mizoroki-Heck reaction. 1199:126997. 2020-01-01
Growth and characterization of a new chlorine substituted chalcone: A third order nonlinear optical material. 1201:127137. 2020-01-01
Highly efficient one pot palladium-catalyzed synthesis of 3,5-bis (arylated) pyridines: Comparative experimental and DFT studies. 1213:128131. 2020-01-01
In silico-driven identification and structural analysis of nitrodihydroquinolinone pesticide candidates with antifungal activity. 1226:129326. 2020-01-01
Insights of Tris(2-pyridylmethyl)amine as anti-tumor agent for osteosarcoma: experimental and in silico studies. 1228:129773-x. 2020-01-01
Investigation of the neutral and cation chloroacetone molecular structures and spectroscopic properties by ab initio and density functional theory methods. 1220:128703-8. 2020-01-01
Kinetic study and structural elucidation of the main ketoconazole metabolite. 1220:128737. 2020-01-01
Low-temperature induced phase transitions in BaWO4:Er3+ microcrystals: A Raman scattering study. 1204:127498-127498. 2020-01-01
Machine learning prediction of the potential pesticide applicability of three dihydroquinoline derivatives: Syntheses, crystal structures and physical properties. 1206:127732. 2020-01-01
Mildness in preparative conditions directly affects the otherwise straightforward syntheses outcome of Schiff-base isoniazid derivatives: aroylhydrazones and their solvolysis-related dihydrazones. 1228:129437-129450. 2020-01-01
Molecular salts of terephthalic acids with 2-aminopyridine and 2-aminothiazole derivatives as potential antioxidant agents; Base-Acid-Base type architectures. 1200:127126. 2020-01-01
Molecular structure and supramolecular assembly of a TGF-β1 mimetic oligopeptide. 1219:128691. 2020-01-01
Molecular structure of 1,4-bis(substituted-carbonyl)benzene: A combined experimental and theoretical approach. 1205:127633. 2020-01-01
Mononuclear coordination compounds containing a pyrazole-based ligand: Syntheses, magnetism and acetylcholinesterase inhibition assays. 1205:127564. 2020-01-01
Multi-step bioconversion of annonalide by Fusarium oxysporum f. sp. tracheiphilum and theoretical investigation of the decarboxylase pathway. 1204:127514-127514. 2020-01-01
N-Phenylbenzamide derivatives as alternative oxidase inhibitors: Synthesis, molecular properties, 1H-STD NMR, and QSAR. 1208:127903-127903. 2020-01-01
Nature of the interactions between Fe and Zr for the methane dehydroaromatization reaction in ZSM-5. 1220:128720. 2020-01-01
New allyldithiocarbimate salts: Synthesis, structure and antifungal activity. 1214:128149. 2020-01-01
New copper(II) complexes with sterically hindered oxamato ligand: Synthesis, crystal structures, spectroscopic properties. 1203:127468. 2020-01-01
Niobium chloride in 1−n−butyl−3−methylimidazolium chloride ionic liquid as a catalyst for biginelli reaction. 1220:128653. 2020-01-01
On the conformation, molecular interactions and electron density of a natural flavonoid derivative. 1220:128632. 2020-01-01
On the potential as nonlinear optical material of a new chalcone derivative and its crystal and topological analysis. 1201:127131. 2020-01-01
Photo-dynamic and fluorescent zinc complex based on spiropyran ligand. 1211:128105. 2020-01-01
Photophysical studies of coordination polymers and composites based on heterometallic lanthanide succinate. 1207:127829. 2020-01-01
Physical, biochemical, densitometric and spectroscopic techniques for characterization collagen from alternative sources: a review based on the sustainable valorization of aquatic by-products. 1:1-28. 2020-01-01
Polyvinyl alcohol (PVA) mixed green-clay and aloe vera based polymeric membrane optimization: Peel-off mask formulation for skin care cosmeceuticals in green nanotechnology. 1229:129592. 2020-01-01
Post-Hartree-Fock methods for Hirshfeld atom refinement: are they necessary? Investigation of a strongly hydrogen-bonded molecular crystal. 1209:127934. 2020-01-01
Prediction of correct intermolecular interactions in host-guest systems involving cyclodextrins. 1205:127517. 2020-01-01
Preparation and characterization of spiro-acridine derivative and 2-hydroxypropyl-β-cyclodextrin inclusion complex. 1222:128945. 2020-01-01
Preparation, structural and spectroscopic characterization of chitosan membranes containing allantoin. 1199:126968-126975. 2020-01-01
Preparation, structural and spectroscopic charactrization of chitosan membranes containing allantoin. 1199:1-8. 2020-01-01
Recovery of acetophenones from acetophenone hydrazones using ultraviolet radiation and chlorinated solvents. An experimental and theoretical investigation. 1201:127209. 2020-01-01
Silver(I) and gold(I) complexes with sulfasalazine: Spectroscopic characterization, theoretical studies and antiproliferative activities over Gram-positive and Gram-negative bacterial strains. 1214:128-158. 2020-01-01
Spectroscopic characterization and efflux pump modulation of a thiophene curcumin derivative. 1215:128291-128298. 2020-01-01
Spectroscopic characterization and efflux pumpmodulation of a trhiophne curcumin derivative. 1215:1-8. 2020-01-01
Structural characterization, electronic properties, and anxiolytic-like effect in adult zebrafish (Danio rerio) of cinnamaldehyde chalcone. 1222:128954-128965. 2020-01-01
Structural characterization, eletronic properties, and anxiolytic-like effect in adult sebrafish (Danio rerio) of cinamaldehyde chalcone. 1222:1-11. 2020-01-01
Structural characterization, morphology, optical and colorimetric properties of NiWO4 crystals synthesized by the co-precipitation and polymeric precursor methods. 1221:128774-128786. 2020-01-01
Structural comparison of five new halogenated dihydroquinoline-4(1H)-ones. 1219:128559. 2020-01-01
Structural, vibrational and electrochemical analysis and antibiotic activity study of chalcone (2E)-1-(3'-methoxy-4'-hidroxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one. 1216:1-10. 2020-01-01
Structural, vibrational and electrochemical analysis and antibiotic activity study of chalcone (2E)-1-(3¿,-methoxy-4¿,-hydroxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one. 1216:128358-128367. 2020-01-01
Study of the harmine in hydrophobic, hydrophilic solvents and micelles using emission spectroscopy at 77 K and DFT calculations. 1229:129584. 2020-01-01
Synthesis and characterization of 1,3,5-triarylpyrazol-4-ols and 3,5-diarylisoxazol-4-ols from chalcones and theoretical studies of the stability of pyrazol-4-ol toward acid dehydration. 1204:127536. 2020-01-01
Synthesis and characterization of new polyoctahedral silsesquioxanes containing zinc coordination compounds on the surface. 1220:128738. 2020-01-01
Synthesis and structural analysis of novel indole derivatives by XRD, spectroscopic and DFT studies. 1203:127438. 2020-01-01
Synthesis, characterization and crystal structure of racemic vanadyl and uranyl salen-type complexes. 1228:129656. 2020-01-01
Synthesis, crystal structure and molecular modeling of a novel Chalcone-Quinolone Hybrid. 1:128355. 2020-01-01
Synthesis, crystal structure, spectroscopic and nonlinear optical properties of organic salt: A combined experimental and theoretical study. 1210:128039. 2020-01-01
Synthesis, spectral characterization and DFT calculations of novel Ag(I) π-coordination polymeric complexes based on N-allylmorpholine-4-carbothioamide. 1208:127866. 2020-01-01
Synthesis, theoretical calculation and anticancer activity of 4,6- diacetylresorcinol-dithiocarbazates and their Copper(II) complexes. 1212:128083. 2020-01-01
Syringic and cinnamic acids antiradical/antioxidant activities as R. ferruginea extract components and membrane physico-chemical influence. 1220:128749-128749. 2020-01-01
The effect of the heteroatom (X=P, As, Si and Ge) on the geometrical and electronic properties of α-Keggin polyoxometalates (M=Mo, W and Nb) - A DFT investigation. 1213:128159. 2020-01-01
Three new orbifloxacin multicomponent crystal forms towards pharmaceutical improvement-. 1217:128371. 2020-01-01
Triphosphines-containing ruthenium-acetato complexes: Synthesis, characterization, DFT, mer/fac isomerization and formic acid dehydrogenation. 1200:127129. 2020-01-01
USY-zeolite catalyzed synthesis of 1,4-dihydropyridines under microwave irradiation: structure and recycling of the catalyst. 1227:129430. 2020-01-01
Vibrational spectroscopy study and ab initio calculation on ZnMoO4 system. 1206:127776-127776. 2020-01-01
nPhysicochemical characterization of antimony(III), copper(II) and silver(I) complexes with 4-nitroimidazole-derived hydrazones. 1222:128874. 2020-01-01
syn and anti polymorphs of 2,6-dimethoxy benzoic acid and its molecular and ionic cocrystals: Structural analysis and energetic perspective. 1221:128721. 2020-01-01

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