Journal of Molecular Structure

Article	Citations
Tautomerism of herbicides metribuzin, diclosulam and clethodim: evaluation of different parameters for structure assignation	287
Chemo- and regioselective controlled synthesis and thermal analysis characterization of trifluoromethyl polypyrazoles	271
Reactions of Ru3(CO)12 with 1,5-bis(diphenylphosphino)pentane: Synthesis, characterization, crystal structure, Hirshfeld surface and QTAIM Analysis of Ru3(CO)10(µ-dpppe)	197
Visible-light-mediated synthesis, NMR analysis and X-ray crystal structure of dihydrocyclobuta[b]naphthalene-3,8-diones	188
Site-differentiated ligand substitutions of the incomplete-cubane type W-Fe-S clusters	179
Preparation of cellulose-based carbon aerogel composite zinc oxide nanomaterials and their photocatalytic properties	176
Cytotoxic, antimicrobial, and angiogenesis inhibition activity of novel Cobalt(II) complexes of substituted benzimidazole: Molecular docking simulation and Inhibition kinetics	139
Green synthesis of benzimidazoles via the palladium catalyzed one-pot reductive coupling of nitroarylamines with nitriles	119
Novel nonsymmetrically benzimidazolium salts and their silver(I)-N-heterocyclic carbene complexes: Synthesis, DFT study and Anticancer activities	118
Isolation and identification of sesquiterpenes from the aerial parts of Chloranthus japonicus and their chemosensitizing activities on U2 OS cells	114
Crystalline aloe-emodin reduce β-amyloid-induced toxicity in Caenorhabditis elegans with visualization of ingestion	112
Facile synthesis of substituted 2-styrylnaphthyridine derivatives via sp3 C-H functionalization under mild conditions and their antimicrobial activity and Electrochemical properties	108
Small molecule N-heteroatomic fluorophores: Bridging chemistry, principles and photophysical properties for biomedical applications	107
Assessment of VO2+ complexes with 6-(azouracil)-1‑hydroxy-3-methylbenzene as anti-cancer, anti-diabetes, and antioxidants, supported by DFT and molecular docking approach	100
Synthetic modifications of therapeutically relevant pre-assembled cucurbitacins: Synthetic strategies and structure-activity relationships	96
Construction of cucurbit[8]uril-based metal supramolecular framework for efficient iodine adsorption	96
Influence of cation size on the self-assembly of gold bis(dithiolate) complexes: From discrete cations to 1D coordination polymers	96
Exploring the electronic and NLO properties of hydrazinylthiazoles based carboxylates: Synthesis, spectroscopic and DFT studies	95
Noncovalent interactions and electron transfer between 1,3,5-trinitro-1,3,5-triazinane and Al3O3−	95
Pyrene aroylhydrazone-based Pd(II) complexes for DNA/protein binding, cellular imaging and in vitro anticancer activity via ROS production	94
Sonochemical replacement of C-3 hydrogen of indole by a pyridine ring: Docking, synthesis and in vitro evaluation of 3-(6-aryl pyridin-2-yl)indoles against SIRT1	94
Investigations on synthesis, growth, crystal structure, thermal, Dielectric and Terahertz Transmission properties of Organic NLO Crystal : (2-(2-hydroxy-3-methoxystyryl)-1-methylquinolinium-4-methylbe	92
Designing isoquinoline-based orange emissive Ir(III) complexes featuring different auxiliary ligands for solution-processed OLEDs	91
Nanostructured hexagonal S-doped CeO2 for effective Rh-B and MB dye degradation	89
The tendency of the charge transfer system, derived from chloranilic acid and 2-amino-2-(hydroxymethyl)-1,3-propanediol towards copper(II) complex-formation: characterization, anion impact, and biolog	88

A novel cocrystal of indole-3-propionic acid and nicotinamide: Structure design, preparation, characterization and preliminary physiochemical properties evaluation	87
Photophysical analysis and Judd–Ofelt calculation of Eu (III) complexes: Influence of various neutral ligands on luminescent properties	86
Room temperature palladium-catalyzed synthesis of novel unsymmetrical diamide scaffolds containing moieties of α-ketoester as potential antibacterial, antifungal and anticancer agents	85
Novel Zinc and Vanadium (V) Hydroquinonate Complexes: Synthesis and Biological Solution Evaluation	85
Exploration of modified β-cyclodextrin compounds as enhanced eco-friendly and easily accessible corrosion inhibitors for carbon steel in hydrochloric acid	85
Investigation on the pharmacological profile for new synthesized bis heterocyclic analogs containing nitrogen atom as anti-cancer therapy target	83
Metal-organic hybrids of tin(IV) with tuneable band gap: Synthesis, single crystal X-ray structural, BVS and Z-scan studies of 1-methylimidazolinium hexahalostannate(IV)	82
Effect of the bifunctionalization of aminomethylphosphonic acid on the structural, electronic, vibrational, thermodynamic and antioxidant activity: Microwave-assisted synthesis, Density Functional The	82
Development of therapeutic deep eutectic solvent with anti-oxidant and anti-microbial properties for potential pharmaceutical applications	82
Novel Schiff base decorated cyclotriphosphazene chemosensors for Fe and Cu ions detection	81
Synthesis, single crystal, in-silico and in-vitro assessment of the thiazolidinones	81
The effect of halo-substituents on physical properties based on 1,3,5-triarylbenzenes: Synthesis, crystal structure and Hirshfeld surface	81
Experimental and theoretical investigation of structure-magnetic properties relationships in a new heteroleptic one-dimensional triple bridged azido/acetato/DMSO copper (II) coordination polymer	79
Homogeneous and heterogeneous ionic liquids catalyze CO2 cycloaddition reaction	76
A water-soluble indole-based dual-channel fluorescence sensor for sulfur dioxide and human serum albumin detection	76
Study on the zinc ions binding to human lactoferrin	76
New naphthoquinones isolated from the Arnebia euchroma (Royle) Johnst. and their anti-proliferative activities in HaCaT cells	75
Novel anti-breast cancer agents of phenylazopyrazole derivatives: Design, synthesis, Topo IIα inhibitors with potential cytotoxic activity, docking, toxicity and ADME studies	75
One-pot synthesis of diverse isoindolobenzoxazinone and isoindoloquinazolinone derivatives through a transition metal-free cascade cyclization	75
The synthesis of quaternary N-alkyl tropinium cationic surfactants and study on their properties: effect of temperature, hydrophobic chain length and anions	75
Novel tetradentate N2O2 water-soluble Schiff Base and its Al(III) complex: Synthesis, structural characterization, and correlations between structure and stability against hydrolysis	75
Two dual-functional Zn-MOFs with fluorescent sensing of biomarker 3-nitrotyrosine and proton conduction	74
A novel triphenylamine-furan hydrazone-based sensing of Cu2+ ions and imaging in cancer cells	74
Corrosion inhibition performance of rapeseed meal refluxed and ultrasonic extracts on cold rolled steel in hydrochloric acid medium: combining experimental with theoretical insights	74
Construction of covalent triazine frameworks (CTFs) based on imine bonds for efficient adsorption of Hg2+ from water	74
A computational study on the second-order nonlinear optical response of a new unsymmetrical oxovanadium complex	74
Experimental and computational studies of organic 4-[[(4-chlorophenyl)imino]methyl]phenol single crystals for optic and biological applications	73
Influence of methyl substituents on the conformational stability of Si3N3(CH3)6: molecules first principles and FT-IR matrix isolation study	73
An insight into the recent developments in anti-infective potential of indole and associated hybrids	73
A facile and green synthesis of pyrano[2,3-d]pyrimidine derivatives using new Fe3O4/NH2-MIL101(Fe)-SO3H magnetic recoverable heterogeneous nanocatalyst: structural, biological and computational invest	73
Discovery of novel dual acetylcholinesterase and butyrylcholinesterase inhibitors using machine learning and structure-based drug design	73
Green synthesis of novel bis structure of (Carbamothioyl) oxalamide derivatives as corrosion inhibitors for copper in 3.5% NaCl; experimental and theoretical investigation	72
Effect of Graphene Content on the Electrochemical and Dielectric Properties of Metallopolymer-Based Composites	72
A carbon quantum dot based on tetramethyl substituted cucurbit[6]uril and 2,7-dihydroxynaphthalene: Selective detection of Fe3+, ClO−and I−	72
T-shaped CH···π and antiparallel π···π interactions of metronidazole benzoate and phenyl supporting paddle-wheel manganese(II) and zinc(II) carboxylate complexes: Structural, spectroscopic, and theore	72
Conformational stability, quantum computational (DFT), vibrational, electronic and non-covalent interactions (QTAIM, RDG and IGM) of antibacterial compound N-(1-naphthyl)ethylenediamine dihydrochlorid	71
One-pot multicomponent synthesis and antimicrobial evaluation of steroidal benzo[4,5]imidazo[1,2-a]pyrimidines with hemolytic assay and molecular docking studies	71
Isatin-semicarbazone linked acetamide 1,2,3-triazole hybrids: Synthesis, antimicrobial evaluation and docking simulations	71
Versatile biological activities of thiosemicarbazones and their metal complexes	71
Novel thiadiazol derivatives; design, synthesis, biological activity, molecular docking and molecular dynamics	71
Facile synthesis, pharmacological and In silico analysis of succinimide derivatives: An approach towards drug discovery	70
Synthesis, characterization of new heterocyclic compound: pyrazolyl hydrazino quinoxaline derivative: 3-[5-(hydroxy1methyl)-1-phenylpyrazol-3-yl]-2-[2, 4, 5-trimethoxybenzylidine] hydrazonyl-quinoxali	70
Experimental proof for σ and π-hole driven dual pnicogen bonding in phosphoryl chloride-nitromethane heterodimers: A combined matrix isolation infrared and ab initio computational studies	69
Two new multifunctional coordination polymers based on N-heterocyclic carboxylic acid ligand: Syntheses, structures and properties	69
Synergistic behaviour of silatrane functionalized perylene diimide dye and carbon quantum dots for enhancing photovoltaic performance	69
Rational design and synthesis of organic-inorganic hexavanadate hybrids with p-halogenated benzoyl ligands	68
Physio-biochemical and molecular effects of copper nanoparticle under salinity stress in Triticum aestivum L	68
RETRACTED: Two new Cd(II) coordination polymers: Luminescent, photocatalytic properties and application values on children bronchopneumonia	68
Raman spectroscopic study of cinnamyl-1 diphenylmethyl-4 piperazine (Cinnarizine) at high pressure	68
Experimental and computational studies on copper(II) Schiff base complex derived from 4-acetyl-3-methyl-1-phenyl-2-pyrazolin-5-one	68

Fused double oxazolidine vs Imine ligands and Zn-complexes formation: Experimental and theoretical calculations	68
Electrochemical, photocatalytic and biological investigation of carbaldehyde derived azo dye ligand and its Co(II), Ni(II), Cu(II) complexes	68
Tautomer distributions of N-acetyl-D-glucosamine in the condition of commonly utilized solvents and catalysts for biorefinery: NMR study	67
Two unique M-MOFs (M:Zn, Mn) based on various metal-oxygen chains for good sensitivity sensing and magnetic properties	67
Inhibitory effects of phenylpropanoids and lignans isolated from the bark of Cinnamomum cassia L. on soluble epoxide hydrolase: Spectroscopic, kinetic, molecular docking, and molecular dynamics studie	67
Matrix infrared spectroscopic and ab initio investigations of methylamine-CO2 and methylamine-CO2-water complexes	67
Spectroscopic and microscopic studies of Co, Ce, and Pd containing gamma-alumina as catalysts for cyclohexene oxidation	67
Synthesis, X-ray crystallographic analysis, DFT studies and biological evaluation of triazolopyrimidines and 2-anilinopyrimidines	66
Synthesis, structural, spectroscopic and thermal studies of a decavanadate complex (C4NH10)4[H2V10O28].2H2O	66
Synthesis, configurational analysis and antiviral activities of novel diphenylacrylic acids with caffeic acid as the lead compound	65
Synthesis, single crystal X-ray analysis and vibrational spectral studies of 3,4-di(1H-indol-3-yl)-1H-pyrrole-2,5‑dione	65
DFT calculations of photophysical properties of ethylen-dioxy-thiophen derivatives oligomers with optoelectronic functionalities	65
Synthesis, physico-chemical characterization and quantum chemical studies of 2, 3-dimethyl quinoxalinium-5-sulphosalicylate crystal	64
Editorial Board	64
Comments on “Investigations on a novel biologically active organic molecule of 5-Chloro-1-(4-piperidyl)-2-benzimidazolinone by spectroscopic, molecular docking, and quantum chemical approach”	64
Probing the Fermi resonance of pyridine surrounded by hydrogen bonding network by density functional theory	64
Synthesis of new pyrazolidines by [3+2] cycloaddition: Anticancer, antioxidant activities, and molecular docking studies	64
Emerging silver-doped strontium titanate nanostructures as photocatalysts for the degradation of organic pollutants under visible light	64
First fluorine doping of In2O3 films and its crucial role in enhancing photocatalytic activity	64
Synthesis of spirobifluorene derivatives via metal catalyzed C N and C C cross couplings: useful substrate for cadmium ion sensing	64
Corrigendum to ‘Synthesis, molecular docking, anti-cancer activity, and in-silico ADME analysis of novel spiroacenaphthylene pyrrolizidine derivatives’	63
Tuning the fluorescence emission of water-stable CsPb(Br/I)3 perovskite nanocrystal probes for naked-eye visual detection of mercury ion	62
Tuning electrochemical behavior and band gap energy of ammonium phosphomolybdate/polymer composite and facilitate reduction of Cr(VI) in contaminated water	62
Evaluation of gradient boosting and deep learning algorithms in dimuon production	62
Spectroscopic properties, crystal structure, Hirshfeld surface analysis and DFT study of a new Cu(II) complex based on quinazolinone O,N,O-donor ligand	62
Preparation and solid-state characterization of two novel berberine chloride cocrystals with benzene derivatives	61
Enhancing photocatalytic dye degradation efficiency through the utilization of shock wave effects on neodymium oxide (Nd2O3)	61
Multiple stoichiometric methods combined with FT-IR spectroscopy for screening new medicinal parts from Dictamnus dasycarpus Turcz with pronounced antioxidant potential	61
Biocatalyst mediated green approach for 1,8-dioxo-octahydroxanthenes: SCXRD, Hirshfeld analysis and DFT studies as inhibitors of HIV reverse transcriptase	61
Synthesis, crystal structure and Near-infrared luminescence of rare earth metal (YIII, ErIII, HoIII) complexes containing semi-rigid tricarboxylic acid ligand	61
Synthesis of novel of Mn(II), Co(II), and Cu(II) Schiff base complexes and their high catalytic effect on bleaching performance with H2O2	61
Synthesis, crystal structure, Hirshfeld surface analysis and theoretical investigation of polynuclear coordination polymers of cobalt and manganese complexes with nitrobenzene and pyrazine	61
Synthesis, spectroscopic characterization, and prevention of carbon steel corrosion in hydrochloric acid of a new bis-isoxazoline-carvone	60
Effect of phase of NiS loaded on two-dimensional CdS nanosheets on photocatalytic hydrogen evolution	60
Synthesis, crystal structure and DFT study of ethyl (3aR,7R,7aR)-2,2-dimethyl-7-((methylsulfonyl)oxy)-3a,6,7,7a-tetrahydrobenzo[d][1,3]dioxole-5-carboxylate	60
Effect of binding pockets on the kinetics and thermodynamics of Diels-alder reaction in cucurbit-Uril family	60
Synthesis, Structure and DNA-binding Property of a 14 Nuclear Silver(I) Ferrocenylacetylide Cluster	60
Regio- and stereoselective synthesis of dispiropyrrolizidines through 1,3-dipolar cycloaddition reaction: Inhibition of KRAS expression	60
2-azidobenzaldehyde: A versatile scaffold for the generation of N‐heterocyclic compounds	60
Stereo and regioselective synthesis, structural elucidation and antibacterial activity of novel spiropyrrolidine embedded with two units of oxindoles	59
Synthesis, crystal structure, spectral properties, molecular docking, and Hirshfeld surface analysis of [Ru(bpy)2(NHC)(AN)]+2	59
Easy obtention of tin(II) complexes by using semicarbazones in their hydrochloride forms	59
Synthesis, bright red-emitting and low thermal quenching behavior of europium(Ⅲ)-activated sodium borophosphate phosphor	59
Comprehensive studies of spiropyrrolidines towards spectroscopic characterization, X-ray diffraction, Hirshfeld surface and DFT computations	59
Highly enantioselective [3+2] annulation of 4-amino-isoxazoles with quinone monoimines to access structurally diverse isoxazoline fused dihydrobenzofurans and antifungal evaluation	58
Combined synthetic and solubility aspects of orotate salt of bilastine	58
Exploring the polymorphism of selective androgen receptor modulator YK11	58
Two new Zn(II) and Cd(II) coordination polymers derived from 1,3,5-tris(3-carbonylphenyloxy)benzene and 4,4′-bis(imidazolyl)biphenyl ligands: Syntheses, structure and luminescent sensing of antibiotic	58
Solid-form screening and absolute structure determination of antithrombotic diastereomers S007–867 and S007–1175	57
Experimental and computational investigation of a novel organic cation hexachlorostannate (IV) material (CHNO)(SnCl)	57
Analysis of boronic acids containing amino ferrocene by DFT approach and in silico studies	57
Doxorubicin-loaded mPEG-pPAd-mPEG triblock polymeric nanoparticles for drug delivery systems: Preparation and in vitro evaluation	57
Analysing and fabricating CoxV1-xSe2 thin film by ultrasonic spray coating method	56
Chemical kinetic properties of HNgF → HF + Ng (Ng = Ar, Kr, Xe, and Rn) reactions: An example of fortuitous cancelling of relevant relativistic effects	56
Synthesis, biological activities and theoretical studies of a new macroacyclic Schiff base ligand and its related Co(II), Ni(II), and Cu(II) complexes: The X-ray crystal structure of the Co(II) comple	56
Editorial Board	56
Synthesis, quantum mechanical calculations, antimicrobial activities and molecular docking studies of five novel 2,5-disubstituted benzoxazole derivatives	56
Influence of buffer layer on optoelectronic properties of B-Mg co-doped ZnO ultrathin film for high-performance transparent conductor application	56
Impact of solvation on plant-derived cyclic octapeptide alkaloid reactivity and drug suitability against target proteins implicated in leukemia: DFT, pharmacokinetics and molecular docking studies	55
Iminomethyl-based copper complexes as precursors for copper oxide nanoparticles and investigations on protein interaction studies	55
Integrated computational and experimental approaches to identify new papain-like protease inhibitors	55
Characterization and light-responsive behavior of anthraquinone azo-dye thin films for optoelectronic device applications	55
Facile One-Pot Synthesis of Novel Indole-Pyrimidine Fusion Compounds as Dual agent for Anticancer and Antibacterial treatment: Insights from Multifaceted Drug Discovery Approaches	55
Structural conformation and coordination architecture investigation in the solvent induced cis Cu(II) complex containing fluorine-substituted β-diketonate ligand	54
Crafting copper complexes of variable nuclearity and coordination geometry through solvent tailoring: Unveiling novel structure, magnetic insight and computational marvels	54
Binaphthanol-derived emitters with aggregation-induced emission, acidochromic and chiral optical properties	54
Synthesis, spectral characterization, DFT-computational analyses on Novel 4-nitrobenzenaminium benzenesulfonate (4NBASA) crystal	54
Keto-enol tautomerism, spectral (infrared, Raman and NMR) studies and Normal coordinate analysis of 4-Methyl-2-hydroxyquinoline using quantum mechanical calculations	54
Synthesis and characterization of new purple and green heterocyclic dyes for dye-sensitized solar cells	54
Synthesis and characterization of aza[7]helicenes	53
Optical properties of transition metals complex films derived from hydrazone oxime for optoelectronic devices	53
Effect of sodium dodecyl sulfate on the dielectric and electrical properties of poly (vinylidene fluoride)-zinc ferrite composites	53
One pot facile synthesis of flavanoidal oxadiazinanones: In vitro antibacterial activity, docking and MD simulation using DNA gyrase	53
New acetophenone scaffolds: Synthesis, antifungal activities, biocompatibility, molecular docking, ADMET analysis and dynamic simulations	53
A novel dual three and five-component reactions between dimedone, aryl aldehydes, and 1-naphthylamine: synthesis and computational studies	53
Temperature-dependent IR and dielectric properties, and DFT calculations (FMOs and ELF), of 2-amino-3-nitropyridinium hydrogen sulfate monohydrate	53
Ratiometric fluorescence sensing of hypochlorite ion by dansyl hydrazine - Spectroscopic and TD-DFT studies	53
Hybrid sulfonyl hydrazone compound containing thiotetrazole: Synthesis, characterization, potential ALS enzyme inhibitor property, and in silico studies	52
Targeting Mycobacterium Tuberculosis with Azotic-Grafted 3D-Spirochromanone Derivatives: Synthesis, Molecular Docking, and DFT Studies	52
Structural and photophysical properties of two-dimensional lead bromide hybrid perovskite (C8H17NH3)2PbBr4	52

X-ray crystallography, molecular structure investigation, quantum chemical studies, and molecular dynamic of rheosmin as inhibitors of hemorrhagic Lassa Virus	52
Exploring 2-Pyrazoline derivatives as potent antidiabetic agents and cholinesterase inhibitors: Their synthesis and molecular docking studies	52
Editorial Board	52
Migration of donor group for ACQ to AIE: The design and characterization of novel Rofecoxib-based AIEgens as multifunctional fluorophores	52
Structures, functionality, and catalytic performance of H2abda-based coordination polymers	52
Conformational polymorphs and solvates of 1-(6-aminopyridin2-yl)-3-phenylthiourea	52
Magnetically recyclable nano-sized Fe3O4@TiO2 heterogeneous photocatalyst for 2-substituted benzimidazoles synthesis under visible light	52
Corrigendum to “Two new 3D cobalt(II) coordination polymers constructed by semi-rigid carboxylic acid ligand: Syntheses, structures and properties” [Journal of Molecular Structure 1319 (2025) 139538]	52
Zn(II) complexes with pyridyl-based 1,3-selen/thiazolyl-hydrazones: A comparative study	52
A green synthesis, DFT calculations, and molecular docking study of some new indeno[2,1-b]quinoxalines containing thiazole moiety	52
A series of dinuclear lanthanide complexes: Structure and zero-field dynamic magnetic behavior	52
Investigation of charge transfer complexes between luteolin and DNA nucleotides using experimental and computational methods	51
Iodides and polyiodides of l-arginine	51
Structural development of curcumin: A natural product arsenal for diverse therapeutic targets- seizing opportunities through serendipity and rational design	51
Molecular conjugates of N-substituted 2,4-dichlorophenoxymethyl and 1,3,4-oxadiazole acetamides as potent 15-LOX inhibitors supported with cytotoxicity, ADME, molecular docking studies and DFT calcula	51
A promising platform for the rapid and sensitive sensing of mercury ion and its applications in biological and environmental system	51
Y-shape pyridine-based D-π-A chromophores for improved nonlinear optical properties and optical limiting in polyurethanes	51
Nano-Pd/SiO2 aerogel catalyst prepared via ambient pressure drying process using perlite powder in hydrogenation and cross-coupling reactions	51
Synthesis and anti-cancer properties of Pd(II) and Pt(II) coordination compounds of heterocyclic Schiff base ligands	51
Alcohol-bridged dinuclear dysprosium single-molecule magnets	50
Exploration of Polyhydroquinoline (PHQ) derivatives for antibacterial effects: Synthesis, biological screening, and in-silico evaluation	50
Syzygium cumini derived carbon dot: Design, synthesis and fluorescent sensing abilities towards selective identification of Fe³⁺ and Cu²⁺ ions	50
Copper and silver nano-schiff base complexes: Efficient catalysts for triazole synthesis and antimicrobial assessment	50
A new zero-dimensional (0D) hybrid bismuth (III) halide: Synthesis, crystal structure, thermal analysis, photophysical properties and DFT calculations	50
Synthesis, crystal structure, and chromotropism properties of Dihalo N-2-ethanolpicolylamine copper(II)	50
Influence of molecular architecture on biphenyl self-assemblies: Mesomorphic behaviour and computational aspects	50
Synthesis, In silico studies and antitumor activity of new 4-bromo-2-(1H-1,2,4-triazol-3-yl)aniline derived schiff bases	50
Synthesis of polysubstituted spiroazepines via [4 + 3] annulation reaction of ninhydrin-derived Morita−Baylis−Hillman carbonates with 1‑heterodienes	50
Reactivity of hemilabile 2-pyridylselenolate ligand towards [NiCl2(dppe)]: Combined experimental and theoretical study	50
Design, synthesis, characterization, and larvicidal activity of novel ethyl 3-benzoyl-7-(4-substituted)-indolizine-1-carboxylate and diethyl 3-(4-substituted)-7-(4-nitrobenzyl) indolizine-1,2-dicarbox	50
Synthesis, luminescence properties and computation studies of two-coordinate N-heterocyclic carbene (NHC) copper(I) complexes bearing quinoline derivatives as ligands	50
Biological activity evaluation and molecular docking studies of newly synthesized phenylamino derivatives	50
Synthesis, characterization, crystal structure, molecular docking, and biological studies of Cu, Ni and Co metal complexes of pyrazole	49
Recent development of Schiff-base metal complexes as therapeutic agents for lung cancer	49
Microwave-assisted synthesis, characterizations, antimicrobial activities, and DFT studies on some pyridine derived Schiff bases	49
Antileishmanial activity of 3,4,5-trisubstituted isoxazoles by interaction with Leishmania amazonensis plasma membrane	49
Recent advancements of plasmonic sensor technologies in healthcare and electronics	49
Indapamide analogue a promising drug: Synthesis, a novel crystal structure, HSA/DFT/XRD, greener pastures biological study	49
A red emission tetraphenyl ethylene-fused rhodamine dye for viscosity sensing and mitochondria-targeted cell imaging	49
Magnetic Fe3O4 nanoparticles in melamine-based ternary deep eutectic solvent as a novel eco-compatible system for green synthesis of pyrido[2,3-d]pyrimidine derivatives	49
Intramolecular resonance assisted N–H⋅⋅⋅O=C hydrogen bond and weak noncovalent interactions in two asymmetrically substituted geminal amido-esters: Crystal structures and quantum chemical exploration	49
Enhanced optical, magnetic, and photocatalytic activity of Mg2+ substituted NiFe2O4 spinel nanoparticles	49
N-(2,7-dimethyl-2-alkyl-2H-chromen-6-yl)sulfonamide derivatives as selective serotonin 5-HT6 receptor antagonists: Design, synthesis, and biological evaluation	49
Synthesis, crystal structure and metal ion sensing ability of novel 4-amino-3-nitroso-2H-chromen-2-one: Interaction studies with calf thymus-DNA	49
Design and synthesis of anti–inflammatory 1,2,3–triazolylpyrrolobenzodiazepinone derivatives and impact of molecular structure on COX–2 selective targeting	48
Spectroscopic, computational and mechanistic studies on regio- and stereoselectivity of the 1,3-dipolar cycloaddition reaction in the synthesis of dispiro[indoline-3,2′-pyrrolidine-3′,3"-indolines] fe	48
Discovery of pyran annulated heterocyclic scaffolds linked to carboxamide fragments: Anticancer evaluation, topoisomerase I/II, tyrosine kinase receptor inhibition and molecular docking studies	48
Experimental and theoretical examinations of triazole linked saccharin derivatives as organic corrosion inhibitors for mild steel in hydrochloric acid	48
pH-induced structural variations of two new Mg(II)-PDA complexes: experimental and theoretical studies	48
Experimental and theoretical studies on a salamo-derived biscompartmental ligand and its rare tetranuclear Zn(II) complexes containing solvent effect	48
Preparation and application of Bi4O7/Cu-BiOCl heterojunction photocatalyst for photocatalytic degradation of tetracycline under visible light	48
Fabricating efficient SnO2/hydrochar heterojunction visible light photocatalyst for Cr(VI) reduction	48
Influence of counter ions on supramolecular structures of copper(II) complexes derived from 1,8-naphthalimide tecton	48
Investigating two structurally different penta-coordinated trigonal bipyramidal Co(II) non-symmetric salamo-type complexes	48
A colorimetric and turn-on fluorescent sensor for rapid and selective detection of Fe3+ ion based on azo compound of 4-((4-(dimethylamino) phenyl)diazenyl)-N-(pyridin-2-yl)benzamide	48
A novel orange red emitting Li2Ba3(P2O7)2:VO2+ nanophosphor for high CRI LED applications using wet-chemical synthesis	48
Targeting carbonic anhydrases II/IX/XII with novel series of coumarin-based compounds: Synthesis, biological activity and molecular dynamics analysis	48
Novel 1,3,4-oxadiazole-2- thiol derivatives: Unlocking the therapeutic potential as anti-inflammatory and anticancer agents	47
Synthesis of selenium-based BOPHY sensor for imaging of Cu(II) in living HeLa cells	47
Investigation of embelin synthetic hybrids as potential COVID-19 and COX inhibitors: Synthesis, spectral analysis, DFT calculations and molecular docking studies	47
Computational studies, synthesis, in-vitro binding and transcription analysis of novel imidazolidine-2,4‑dione and 2-thioxo thiazolidine-4-one based glitazones for central PPAR-γ agonism	47
Experimental, spectroscopic analysis, DFT and molecular docking studies of pyridine based biologically active anti-fungal drug derivative of para-benzoquinone and benzimidazole	47
Molecular structure, quantum chemical and spectroscopic properties of 2,6–dibromonaphthalene by density functional theory calculations	47
Multi-response luminescent sensor with phenylenediacetic acid and bis-triazole ligand for the detection of Cr(VI), Fe(III) and nitroimidazole antibiotics in aqueous solutions	47
A 3D supramolecular network built by tetranuclear Ag(I) clusters: Insights from DFT applications and study of cytotoxicity, oxidative stress in HLCs, MCF-7 cells	47
Water adsorption and framework evolution in AlPO4-5: An infrared spectroscopic study	47
Synthesis, crystal structure, DFT and Hirshfeld surface analysis of Ni(II) complexes: Precursor for nickel sulfide nanoparticles	47
Coal derived carbon dots: A versatile tool for Fe3+ sensing, drug detection and nano seed priming	47
The effect of phosphoric acid on the properties of activated carbons made from Myrtus communis leaves: Textural characteristics, surface chemistry, and capacity to adsorb methyl orange	46
Free radical scavenging behaviour of the plant-beneficial secondary metabolite 2,4-diacetylphloroglucinol derivatives under physiological conditions: A joint experimental and theoretical study	46
Synthesis and characterization of molybdenum trioxide with an orthorhombic crystal structure for supercritical water gasification application	46
Knoevenagel condensation of acetonedicarboxylates with aldehydes	46
Comparative analysis of the interaction of oroxylin A with two sources of α-glucosidase and α-amylase	46
Regioselective synthesis of spirooxindole-pyrolidine via (GAP) chemistry process: Experimental and DFT study	46
FT-IR, UV–Vis, density functional theory and molecular docking studies on 3,7,11,15-Tetramethyl-2hexadecen-1-ol	46
Enhanced phase transition temperature achieved by CH3/H substitution in Sn-based perovskite	46
Crystal structure and photo-physical properties in a perovskite–type semiconducting hybrid phase: {(m-C6H7N2O2)2CdCl4}n	46
Growth dynamics of sodium nitrate incorporated acetamide crystal'sbiomedicinal profile: Anticancer, antidiabetic, antioxidant activities	46
Synthesis of 2,3-dihydroxy-3-(N-substituted carbamoyl)propylphosphonic acid derivatives as hybrid DOXP-fosmidomycin analogues	46
Unexplored σ-hole and π-hole interactions in (X2CY)2 complexes (X = F, Cl; Y = O, S)	46
Square-planar nickel/copper(II) complexes of (E)-2-(((2-ethylphenyl)imino)(phenyl)methyl)phenol: Supramolecular analysis, keto-enol tautomerism, polymorphism and antibacterial activities	46
Chelated calcium 1D coordination polymer: Crystal growth, characterization and Z scan studies	46
Mixed ligand complexes of Pt(II) Tertiary phosphines and 1-(benzo[d]thiazol-2-yl)-3-phenylthiourea; Crystal structure and DFT of [Pt(C14H9N3S2)(dppe)].CH2Cl2	46
Luminescent Cd-MOF and its mixed matrix membrane as a chemical sensor for selective and reversible detection of folic acid and Fe3+, and visible fingerprint identifying	46
Theoretical study of double antiaromatic structure - cyclo[16]carbon	46
New degradable PCL/thiazole composite for biological applications; characterization and spectroscopic studies	46
Self-assembly of semiconductor quantum dots with porphyrin chromophores: Energy relaxation processes and biomedical applications	45
In situ reduction and self-alignment of reduced graphene oxide/poly(vinylidene fluoride) composite films: Toward high dielectric constant and suppressed loss	45
Quinoline-1,2,3-triazole hybrids: Design, synthesis, antimalarial and antimicrobial evaluation	45
In-situ grown MXene@PDA/MOF composites constructed electrochemical sensor for detecting trace l-cysteine	45
Experimental and theoretical investigation of cyclohexane halogenation catalysed by mono- and trinuclear Cu(II) complexes	45
Synthesis and properties of copper doped zinc oxide thin films by sol-gel, spin coating and dipping: A characterization review	45
Influence of electron density on the biological activity of aniline substituted Schiff base: in silico, in vivo and in vitro authentication	45
Ultrasonic assisted reverse micelle synthesis of a novel Zn-metal organic framework as an efficient candidate for antimicrobial activities	45
A precise flexible printed biosensor based on graphene ink decorated with N-doped graphene quantum dots	45