Journal of Molecular Structure

Article	Citations
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)	296
Visible-light-mediated synthesis, NMR analysis and X-ray crystal structure of dihydrocyclobuta[b]naphthalene-3,8-diones	284
Site-differentiated ligand substitutions of the incomplete-cubane type W-Fe-S clusters	218
Novel nonsymmetrically benzimidazolium salts and their silver(I)-N-heterocyclic carbene complexes: Synthesis, DFT study and Anticancer activities	208
Isolation and identification of sesquiterpenes from the aerial parts of Chloranthus japonicus and their chemosensitizing activities on U2 OS cells	200
Crystalline aloe-emodin reduce β-amyloid-induced toxicity in Caenorhabditis elegans with visualization of ingestion	197
Facile synthesis of substituted 2-styrylnaphthyridine derivatives via sp3 C-H functionalization under mild conditions and their antimicrobial activity and Electrochemical properties	143
Small molecule N-heteroatomic fluorophores: Bridging chemistry, principles and photophysical properties for biomedical applications	125
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	124
Influence of cation size on the self-assembly of gold bis(dithiolate) complexes: From discrete cations to 1D coordination polymers	119
Construction of cucurbit[8]uril-based metal supramolecular framework for efficient iodine adsorption	114
Noncovalent interactions and electron transfer between 1,3,5-trinitro-1,3,5-triazinane and Al3O3−	113
Physicochemical and biological properties of copper(II) complexes with tryptophan metabolites: Quinaldic acid, kynurenic acid and xanthurenic acid	109
Triazole-hydroxy naphthalimide hybrid as a fluorescent molecular tool for antifungal therapy and imaging: Experimental and theoretical investigations	109
Pyrazoles a privileged scaffold in drug discovery – Synthetic strategies & exploration of pharmacological potential	105
Corrigendum to “Computational Drug Design and Synthesis of Novel Compounds against Enzymatic Targets Involved in Urinary Disorders” [Journal of Molecular Structure, 1349(Part 2) (2026), 143715]	102
Growth dynamics of sodium nitrate incorporated acetamide crystal'sbiomedicinal profile: Anticancer, antidiabetic, antioxidant activities	98
Controlled aggregation of unsymmetrical amphiphilic perylene diimide derivative into nanosheets	98
A homochiral Nickel(II) complex [Ni(P'N)2]Cl2: Synthesis, characterization, crystal structure, luminescence, DFT and Hirshfeld surface studies	98
Experimental and theoretical investigation of cyclohexane halogenation catalysed by mono- and trinuclear Cu(II) complexes	97
Exploring physicochemical traits of a novel DSDA single crystal grown via the fusion of new diphenylamine anion for optical limiting applications	95
Studies of "drug-drug" multi-component crystals of trimethoprim and probenecid	92
Crystal structure, powder X-Ray diffraction, Hirshfeld, thermal, Infrared-Raman studies, and symmetry analysis of the relationship between the novel tetragonal [(CH3)4N]2SiF6 and the cubic Fm3m antifl	91
Recent advances in the green synthesis and biological applications of 2-substituted benzazoles	90
Design, synthesis, ADMET analysis of aryl ethers based on 5-nitro indole: Their molecular docking study based on TNF-α with anti-inflammatory activity	89

Synthesis of novel substituted quinoline derivatives as diabetics II inhibitors and along with their in-silico studies	87
Synthesis of benzopyrans and evaluation of cytotoxicity against ER-MCF-7 cell lines	87
Novel Schiff base decorated cyclotriphosphazene chemosensors for Fe and Cu ions detection	87
Experimental and computational investigation of a novel organic cation hexachlorostannate (IV) material (CHNO)(SnCl)	86
Exploring the polymorphism of selective androgen receptor modulator YK11	85
2-azidobenzaldehyde: A versatile scaffold for the generation of N‐heterocyclic compounds	85
Analysis of boronic acids containing amino ferrocene by DFT approach and in silico studies	85
Synthesis, crystal structure, spectral properties, molecular docking, and Hirshfeld surface analysis of [Ru(bpy)2(NHC)(AN)]+2	84
Three α-aminophosphonate derivatives as potential inhibitors of SARS-CoV-2 main protease: Synthesis, DFT study, ADME-T properties, and molecular dynamics simulations	82
Construction of broad-spectrum-responsive D–A Type COF photocatalysts with mechanistic insights into visible-light-driven tetracycline degradation	81
Editorial Board	80
A fluorescence-responsive nanoplatform for Fe³⁺ detection and baicalein delivery toward cardiomyocyte apoptosis modulation in heart failure	80
Growth, structural characterization and third-order NLO investigation of novel centrosymmetric 2-amino-5-chloropyridinium adipate-adipic acid (2A5ClPAA) crystal	80
Room temperature palladium-catalyzed synthesis of novel unsymmetrical diamide scaffolds containing moieties of α-ketoester as potential antibacterial, antifungal and anticancer agents	80
Solvent-assisted substitution of chloro‑ligands by N-heterocycles in ruthenium nitrosyl complex	80
A novel cocrystal of indole-3-propionic acid and nicotinamide: Structure design, preparation, characterization and preliminary physiochemical properties evaluation	79
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	79
Synthesis, characterization, crystal structure, DFT study, antimicrobial and anticancer activities of a novel Cu(II) complex derived from N-(furan-2-ylmethyl)-1 (5-methyl-1H-pyrazol-3-yl)methanimine	79
Exploration of modified β-cyclodextrin compounds as enhanced eco-friendly and easily accessible corrosion inhibitors for carbon steel in hydrochloric acid	78
Synthesis, crystal structure, and chromotropism properties of Dihalo N-2-ethanolpicolylamine copper(II)	77
Development of therapeutic deep eutectic solvent with anti-oxidant and anti-microbial properties for potential pharmaceutical applications	77
Electrochemical, photocatalytic and biological investigation of carbaldehyde derived azo dye ligand and its Co(II), Ni(II), Cu(II) complexes	77
Synthesis, single crystal, in-silico and in-vitro assessment of the thiazolidinones	77
Experimental and computational studies on copper(II) Schiff base complex derived from 4-acetyl-3-methyl-1-phenyl-2-pyrazolin-5-one	76
Physio-biochemical and molecular effects of copper nanoparticle under salinity stress in Triticum aestivum L	76
Rational design and synthesis of organic-inorganic hexavanadate hybrids with p-halogenated benzoyl ligands	76
A green synthesis, DFT calculations, and molecular docking study of some new indeno[2,1-b]quinoxalines containing thiazole moiety	76
Tautomer distributions of N-acetyl-D-glucosamine in the condition of commonly utilized solvents and catalysts for biorefinery: NMR study	76
Comprehensive analysis of optical properties, vibrational and antibacterial study of a novel Antimony(III) halide semiconductor templated by 2-methylimidazole	76
Synthesis, structural, spectroscopic and thermal studies of a decavanadate complex (C4NH10)4[H2V10O28].2H2O	75
Matrix infrared spectroscopic and ab initio investigations of methylamine-CO2 and methylamine-CO2-water complexes	75
DFT calculations of photophysical properties of ethylen-dioxy-thiophen derivatives oligomers with optoelectronic functionalities	75
Synthesis, single crystal X-ray analysis and vibrational spectral studies of 3,4-di(1H-indol-3-yl)-1H-pyrrole-2,5‑dione	74
Synthesis of spirobifluorene derivatives via metal catalyzed C N and C C cross couplings: useful substrate for cadmium ion sensing	74
Corrigendum to ‘Synthesis, molecular docking, anti-cancer activity, and in-silico ADME analysis of novel spiroacenaphthylene pyrrolizidine derivatives’	73
Editorial Board	73
Enhancing photocatalytic dye degradation efficiency through the utilization of shock wave effects on neodymium oxide (Nd2O3)	73
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”	73
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	72
Biocatalyst mediated green approach for 1,8-dioxo-octahydroxanthenes: SCXRD, Hirshfeld analysis and DFT studies as inhibitors of HIV reverse transcriptase	72
Regio- and stereoselective synthesis of dispiropyrrolizidines through 1,3-dipolar cycloaddition reaction: Inhibition of KRAS expression	71
Synthesis, Structure and DNA-binding Property of a 14 Nuclear Silver(I) Ferrocenylacetylide Cluster	71
Easy obtention of tin(II) complexes by using semicarbazones in their hydrochloride forms	70
Solid-form screening and absolute structure determination of antithrombotic diastereomers S007–867 and S007–1175	70
Effect of binding pockets on the kinetics and thermodynamics of Diels-alder reaction in cucurbit-Uril family	70
Editorial Board	70
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	69
Analysing and fabricating CoxV1-xSe2 thin film by ultrasonic spray coating method	69
Chemical kinetic properties of HNgF → HF + Ng (Ng = Ar, Kr, Xe, and Rn) reactions: An example of fortuitous cancelling of relevant relativistic effects	69
Temperature-dependent IR and dielectric properties, and DFT calculations (FMOs and ELF), of 2-amino-3-nitropyridinium hydrogen sulfate monohydrate	68

Keto-enol tautomerism, spectral (infrared, Raman and NMR) studies and Normal coordinate analysis of 4-Methyl-2-hydroxyquinoline using quantum mechanical calculations	68
Optical properties of transition metals complex films derived from hydrazone oxime for optoelectronic devices	68
Crafting copper complexes of variable nuclearity and coordination geometry through solvent tailoring: Unveiling novel structure, magnetic insight and computational marvels	68
Ratiometric fluorescence sensing of hypochlorite ion by dansyl hydrazine - Spectroscopic and TD-DFT studies	67
Hybrid sulfonyl hydrazone compound containing thiotetrazole: Synthesis, characterization, potential ALS enzyme inhibitor property, and in silico studies	67
Structures, functionality, and catalytic performance of H2abda-based coordination polymers	67
Synthesis and anti-cancer properties of Pd(II) and Pt(II) coordination compounds of heterocyclic Schiff base ligands	66
Halochromaticity of a D-π-A based molecular optode for prediction of acid-base equilibrium in non-aqueous media	66
Iminomethyl-based copper complexes as precursors for copper oxide nanoparticles and investigations on protein interaction studies	66
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	66
Investigation of charge transfer complexes between luteolin and DNA nucleotides using experimental and computational methods	66
Preparation of cellulose-based carbon aerogel composite zinc oxide nanomaterials and their photocatalytic properties	65
Influence of molecular architecture on biphenyl self-assemblies: Mesomorphic behaviour and computational aspects	65
A straightforward synthesis of methylenebisamides from amides and DMSO with a substoichiometric amount of (COCl)2	65
A series of dinuclear lanthanide complexes: Structure and zero-field dynamic magnetic behavior	65
Isatin derived morpholine and piperazine derivatives as acetylcholinesterase inhibitors	65
Synthesis, physico-chemical characterization and quantum chemical studies of 2, 3-dimethyl quinoxalinium-5-sulphosalicylate crystal	64
Sonochemical synthesis of Mn0.5Zn0.5ErxDyxFe2-2xO4 (x ≤ 0.1) spinel nanoferrites: Magnetic and textural investigation	64
A nickel(II) trinuclear heteroleptic coordination compound derived from nickel acetate and a mixture of salicylaldehyde and cyclohexylamine	63
One-pot multicomponent synthesis and antimicrobial evaluation of steroidal benzo[4,5]imidazo[1,2-a]pyrimidines with hemolytic assay and molecular docking studies	63
In situ reduction and self-alignment of reduced graphene oxide/poly(vinylidene fluoride) composite films: Toward high dielectric constant and suppressed loss	63
Design, synthesis, characterization and biological evaluation of 2H-chromene based [1,2-c]pyrazolone derivatives as promising anticancer agents: In silico computational studies	63
Structure and optical properties of new nitro-derivatives of 2-N-alkiloamino-picoline N-oxide isomers	63
Unexplored σ-hole and π-hole interactions in (X2CY)2 complexes (X = F, Cl; Y = O, S)	62
Effect of sodium dodecyl sulfate on the dielectric and electrical properties of poly (vinylidene fluoride)-zinc ferrite composites	62
Comparative analysis of the interaction of oroxylin A with two sources of α-glucosidase and α-amylase	62
Chelated calcium 1D coordination polymer: Crystal growth, characterization and Z scan studies	62
Synthesis, anti-proliferative activity, gene expression, docking and DFT investigation of novel pyrazol-1-yl-thiazol-4(5H)-one derivatives	62
Iodides and polyiodides of l-arginine	61
Stereo and regioselective synthesis, structural elucidation and antibacterial activity of novel spiropyrrolidine embedded with two units of oxindoles	61
Experimental, spectroscopic analysis, DFT and molecular docking studies of pyridine based biologically active anti-fungal drug derivative of para-benzoquinone and benzimidazole	61
Editorial Board	61
Syzygium cumini derived carbon dot: Design, synthesis and fluorescent sensing abilities towards selective identification of Fe³⁺ and Cu²⁺ ions	60
Nano-Pd/SiO2 aerogel catalyst prepared via ambient pressure drying process using perlite powder in hydrogenation and cross-coupling reactions	60
Y-shape pyridine-based D-π-A chromophores for improved nonlinear optical properties and optical limiting in polyurethanes	60
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]	60
Biological activity evaluation and molecular docking studies of newly synthesized phenylamino derivatives	60
A promising platform for the rapid and sensitive sensing of mercury ion and its applications in biological and environmental system	60
A new zero-dimensional (0D) hybrid bismuth (III) halide: Synthesis, crystal structure, thermal analysis, photophysical properties and DFT calculations	59
pH-induced structural variations of two new Mg(II)-PDA complexes: experimental and theoretical studies	59
Copper and silver nano-schiff base complexes: Efficient catalysts for triazole synthesis and antimicrobial assessment	59
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	59
Targeting carbonic anhydrases II/IX/XII with novel series of coumarin-based compounds: Synthesis, biological activity and molecular dynamics analysis	59
Alcohol-bridged dinuclear dysprosium single-molecule magnets	59
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	59
Molecular structure, quantum chemical and spectroscopic properties of 2,6–dibromonaphthalene by density functional theory calculations	58
Synthesis, crystal structure, DFT and Hirshfeld surface analysis of Ni(II) complexes: Precursor for nickel sulfide nanoparticles	58
Experimental and theoretical studies on a salamo-derived biscompartmental ligand and its rare tetranuclear Zn(II) complexes containing solvent effect	58
Synthesis, crystal structure and metal ion sensing ability of novel 4-amino-3-nitroso-2H-chromen-2-one: Interaction studies with calf thymus-DNA	58
Influence of buffer layer on optoelectronic properties of B-Mg co-doped ZnO ultrathin film for high-performance transparent conductor application	57
Interaction of amantadine with squaric acid and water; Crystal structure, spectroscopic and DFT analysis	57
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	57
Aggregation behaviour of paraffin molecules with different branched distributions during crude oil gelling: A molecular dynamics study	57
New acetophenone scaffolds: Synthesis, antifungal activities, biocompatibility, molecular docking, ADMET analysis and dynamic simulations	57
Design, molecular docking and antimicrobial assessment of newly synthesized p-cuminal-sulfonamide Schiff base derivatives	57
Discovery of novel dual acetylcholinesterase and butyrylcholinesterase inhibitors using machine learning and structure-based drug design	57
Synthesis and characterization of aza[7]helicenes	56
Nanostructured hexagonal S-doped CeO2 for effective Rh-B and MB dye degradation	56
Spectroscopic and microscopic studies of Co, Ce, and Pd containing gamma-alumina as catalysts for cyclohexene oxidation	56
Synthesis, X-ray crystallographic analysis, DFT studies and biological evaluation of triazolopyrimidines and 2-anilinopyrimidines	56
One pot facile synthesis of flavanoidal oxadiazinanones: In vitro antibacterial activity, docking and MD simulation using DNA gyrase	56
Schiff base-type copper(I) complexes exhibiting high molar extinction coefficients: Synthesis, characterization and DFT studies	55
Corrosion inhibition performance of rapeseed meal refluxed and ultrasonic extracts on cold rolled steel in hydrochloric acid medium: combining experimental with theoretical insights	55
Preparation and solid-state characterization of two novel berberine chloride cocrystals with benzene derivatives	55
Synthesis, characterization, crystal structure, molecular docking, and biological studies of Cu, Ni and Co metal complexes of pyrazole	55
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, vibr	55
Evaluation of gradient boosting and deep learning algorithms in dimuon production	55
Tuning electrochemical behavior and band gap energy of ammonium phosphomolybdate/polymer composite and facilitate reduction of Cr(VI) in contaminated water	55
New naphthoquinones isolated from the Arnebia euchroma (Royle) Johnst. and their anti-proliferative activities in HaCaT cells	55
Synthesis, spectral characterization, crystal structure and catalytic activity of a novel dioxomolybdenum Schiff base complex containing 4-aminobenzhydrazone ligand: A combined experimental and theore	55
Structural and photoelectric properties of ionic liquid crystals tuned by CdS and carbon quantum dots	54
A novel dual three and five-component reactions between dimedone, aryl aldehydes, and 1-naphthylamine: synthesis and computational studies	54
Qualitative and semi-quantitative phase analysis of TiO2 thin layers by Raman imaging	54
Structural conformation and coordination architecture investigation in the solvent induced cis Cu(II) complex containing fluorine-substituted β-diketonate ligand	54
Doxorubicin-loaded mPEG-pPAd-mPEG triblock polymeric nanoparticles for drug delivery systems: Preparation and in vitro evaluation	53
Knoevenagel condensation of acetonedicarboxylates with aldehydes	53
Two unique M-MOFs (M:Zn, Mn) based on various metal-oxygen chains for good sensitivity sensing and magnetic properties	53
Spectroscopic properties, crystal structure, Hirshfeld surface analysis and DFT study of a new Cu(II) complex based on quinazolinone O,N,O-donor ligand	53
One-pot synthesis of diverse isoindolobenzoxazinone and isoindoloquinazolinone derivatives through a transition metal-free cascade cyclization	53
Tuning the fluorescence emission of water-stable CsPb(Br/I)3 perovskite nanocrystal probes for naked-eye visual detection of mercury ion	53

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	53
Probing the Fermi resonance of pyridine surrounded by hydrogen bonding network by density functional theory	52
The synthesis of quaternary N-alkyl tropinium cationic surfactants and study on their properties: effect of temperature, hydrophobic chain length and anions	52
Multiple stoichiometric methods combined with FT-IR spectroscopy for screening new medicinal parts from Dictamnus dasycarpus Turcz with pronounced antioxidant potential	52
Synthesis of 2,3-dihydroxy-3-(N-substituted carbamoyl)propylphosphonic acid derivatives as hybrid DOXP-fosmidomycin analogues	52
Synthesis, bright red-emitting and low thermal quenching behavior of europium(Ⅲ)-activated sodium borophosphate phosphor	52
Synthesis of novel of Mn(II), Co(II), and Cu(II) Schiff base complexes and their high catalytic effect on bleaching performance with H2O2	52
Synthesis, crystal structure, Hirshfeld surface analysis and theoretical investigation of polynuclear coordination polymers of cobalt and manganese complexes with nitrobenzene and pyrazine	52
Effect of the bifunctionalization of aminomethylphosphonic acid on the structural, electronic, vibrational, thermodynamic and antioxidant activity: Microwave-assisted synthesis, Density Functional The	52
Thermophysical, spectroscopic, ADMET and computational insight of drug-drug interactions in aqueous environment for enhancing therapeutic efficacy, effective drug design and safe drug delivery systems	52
A novel orange red emitting Li2Ba3(P2O7)2:VO2+ nanophosphor for high CRI LED applications using wet-chemical synthesis	52
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	52
Synthesis, crystal growth and characterization of piperazinium 5-nitrosalicylate (P5NS) single crystal for nonlinear optical (NLO) applications	51
Preparation and application of Bi4O7/Cu-BiOCl heterojunction photocatalyst for photocatalytic degradation of tetracycline under visible light	51
Design and synthesis of anti–inflammatory 1,2,3–triazolylpyrrolobenzodiazepinone derivatives and impact of molecular structure on COX–2 selective targeting	51
A water-soluble indole-based dual-channel fluorescence sensor for sulfur dioxide and human serum albumin detection	51
Ultrasonic assisted reverse micelle synthesis of a novel Zn-metal organic framework as an efficient candidate for antimicrobial activities	51
Synthesis, crystal structure and thermal properties of energetic complex Ni(Ⅱ) and Cd(Ⅱ) based on bis(5-nitroimino-1,2,4-triazole-3-yl) methane	51
A green spectrophotometric method for daclatasvir analysis: Ion-associate formation and theoretical validation	51
N-(2,7-dimethyl-2-alkyl-2H-chromen-6-yl)sulfonamide derivatives as selective serotonin 5-HT6 receptor antagonists: Design, synthesis, and biological evaluation	51
A novel thermally-activated delayed fluorescent probe based on hydroxyl as identify group for detection of iron ions	51
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	51
Design, characterization, in vitro biological activity and molecular docking exploration of new nifuroxazide-salicylic acid-based Fe(III), Ni(II), and Co(II) mixed-ligand complexes	51
Design, synthesis, and spectroscopic characterization of novel quercetin schiff base derivatives: In vitro analyses on HeLa, and MCF-7 cell lines	51
Multi-functional Cd-based metal organic frameworks for turn-off fluorescence sensing of Fe3+, 4-NP and efficient catalysis for Biginelli reaction	51
Raman spectroscopic study of cinnamyl-1 diphenylmethyl-4 piperazine (Cinnarizine) at high pressure	50
Experimental and computational studies of organic 4-[[(4-chlorophenyl)imino]methyl]phenol single crystals for optic and biological applications	50
Discovery of pyran annulated heterocyclic scaffolds linked to carboxamide fragments: Anticancer evaluation, topoisomerase I/II, tyrosine kinase receptor inhibition and molecular docking studies	50
Anticancer activity of new triazolopyrimidine linked coumarin and quinolone hybrids: Synthesis, molecular modeling, TrkA, PI3K/AKT and EGFR inhibition	50
A novel triphenylamine-furan hydrazone-based sensing of Cu2+ ions and imaging in cancer cells	50
Water adsorption and framework evolution in AlPO4-5: An infrared spectroscopic study	50
Luminescence properties, tunable emission and energy transfer of Na3Sc2(PO4)3: Sm3+, Bi3+ phosphors	50
Zn(II) complexes with pyridyl-based 1,3-selen/thiazolyl-hydrazones: A comparative study	50
Isatin-semicarbazone linked acetamide 1,2,3-triazole hybrids: Synthesis, antimicrobial evaluation and docking simulations	50
Binaphthanol-derived emitters with aggregation-induced emission, acidochromic and chiral optical properties	50
Structural development of curcumin: A natural product arsenal for diverse therapeutic targets- seizing opportunities through serendipity and rational design	50
Exploring the electronic and NLO properties of hydrazinylthiazoles based carboxylates: Synthesis, spectroscopic and DFT studies	50
Fabricating efficient SnO2/hydrochar heterojunction visible light photocatalyst for Cr(VI) reduction	50
Novel anti-breast cancer agents of phenylazopyrazole derivatives: Design, synthesis, Topo IIα inhibitors with potential cytotoxic activity, docking, toxicity and ADME studies	50
FT-IR, UV–Vis, density functional theory and molecular docking studies on 3,7,11,15-Tetramethyl-2hexadecen-1-ol	49
Effect of phase of NiS loaded on two-dimensional CdS nanosheets on photocatalytic hydrogen evolution	49
A computational study on the second-order nonlinear optical response of a new unsymmetrical oxovanadium complex	49
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	49
Experimental and computational chemistry investigation of the molecular structures of new synthetic quinazolinone derivatives as acid corrosion inhibitors for mild steel	49
An insight into the recent developments in anti-infective potential of indole and associated hybrids	49
Experimental and theoretical examinations of triazole linked saccharin derivatives as organic corrosion inhibitors for mild steel in hydrochloric acid	49
Investigation of HPW/SBA-15/PAni nanocomposite as a new heterogeneous catalyst in the ultrasound-assisted oxidative desulfurization process: Experimental, Statistical analysis and optimization	49
Tautomerism of herbicides metribuzin, diclosulam and clethodim: evaluation of different parameters for structure assignation	49
Investigation of embelin synthetic hybrids as potential COVID-19 and COX inhibitors: Synthesis, spectral analysis, DFT calculations and molecular docking studies	49
A red emission tetraphenyl ethylene-fused rhodamine dye for viscosity sensing and mitochondria-targeted cell imaging	49
Free radical scavenging behaviour of the plant-beneficial secondary metabolite 2,4-diacetylphloroglucinol derivatives under physiological conditions: A joint experimental and theoretical study	48
Synthesis of tamsulosin precursor through palladium nanocatalytic hydrogenolysis: Crystal structure, DFT analysis, and ADME studies	48
Emerging silver-doped strontium titanate nanostructures as photocatalysts for the degradation of organic pollutants under visible light	48
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	48
Cytotoxic, antimicrobial, and angiogenesis inhibition activity of novel Cobalt(II) complexes of substituted benzimidazole: Molecular docking simulation and Inhibition kinetics	48
Influence of methyl substituents on the conformational stability of Si3N3(CH3)6: molecules first principles and FT-IR matrix isolation study	48
Synthesis and characterization of cinnamic acid based glyceride and its application for developing self-nanoemulsifying drug delivery system for curcumin oral delivery	48
Synthesis and characterization of molybdenum trioxide with an orthorhombic crystal structure for supercritical water gasification application	48
Facile One-Pot Synthesis of Novel Indole-Pyrimidine Fusion Compounds as Dual agent for Anticancer and Antibacterial treatment: Insights from Multifaceted Drug Discovery Approaches	48
New Schiff base ligands and their homoleptic Co(II)/Cu(II) complexes: synthesis, characterization and photocatalytic properties for degradation of methylene blue	48
Eu3+-anchoring Zirconium-organic framework for enhancing fluorescence sensing detection sensitivity towards Cr(VI) ions	48
Selective quinizarin-linked bis-1,2,3-triazoles as probes for Fe(II)/(III): Characterization, metal ion binding, DFT, and antiallergy activity via docking studies	48
Characterization and light-responsive behavior of anthraquinone azo-dye thin films for optoelectronic device applications	48
Construction of covalent triazine frameworks (CTFs) based on imine bonds for efficient adsorption of Hg2+ from water	48
Highly enantioselective [3+2] annulation of 4-amino-isoxazoles with quinone monoimines to access structurally diverse isoxazoline fused dihydrobenzofurans and antifungal evaluation	48
Enhanced optical, magnetic, and photocatalytic activity of Mg2+ substituted NiFe2O4 spinel nanoparticles	48
Molecular interactions of phthalate esters with transthyretin: Spectroscopy, Molecular simulations, and DFT analysis	48
Synthesis, spectroscopic characterization, and prevention of carbon steel corrosion in hydrochloric acid of a new bis-isoxazoline-carvone	47
Synthesis and characterization of sodium iron pyrophosphate (NaFeP2O7) powder	47
Synergistic behaviour of silatrane functionalized perylene diimide dye and carbon quantum dots for enhancing photovoltaic performance	47
Multifunctional Ln-complex luminescent sensors: turn-on Cd2+ detection and turn-off response to Cu2+/amion acids	47
X-ray crystallography, molecular structure investigation, quantum chemical studies, and molecular dynamic of rheosmin as inhibitors of hemorrhagic Lassa Virus	47
Coal derived carbon dots: A versatile tool for Fe3+ sensing, drug detection and nano seed priming	47
Improved singlet oxygen generation of axially ruthenium(II) complex substituted silicon(IV) phthalocyanine by sono-photochemical studies	47
Synthesis of polysubstituted spiroazepines via [4 + 3] annulation reaction of ninhydrin-derived Morita−Baylis−Hillman carbonates with 1‑heterodienes	47
Fused double oxazolidine vs Imine ligands and Zn-complexes formation: Experimental and theoretical 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	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
Conformational polymorphs and solvates of 1-(6-aminopyridin2-yl)-3-phenylthiourea	46
Novel 1,3,4-oxadiazole-2- thiol derivatives: Unlocking the therapeutic potential as anti-inflammatory and anticancer agents	46
Targeting Mycobacterium Tuberculosis with Azotic-Grafted 3D-Spirochromanone Derivatives: Synthesis, Molecular Docking, and DFT Studies	46
Enhanced phase transition temperature achieved by CH3/H substitution in Sn-based perovskite	46
A carbon quantum dot based on tetramethyl substituted cucurbit[6]uril and 2,7-dihydroxynaphthalene: Selective detection of Fe3+, ClO−and I−	46
First fluorine doping of In2O3 films and its crucial role in enhancing photocatalytic activity	46
Antileishmanial activity of 3,4,5-trisubstituted isoxazoles by interaction with Leishmania amazonensis plasma membrane	46
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)	46
Benzothiazole-based D-A-D type dichroic dyes for dimming devices	46
Migration of donor group for ACQ to AIE: The design and characterization of novel Rofecoxib-based AIEgens as multifunctional fluorophores	46
Synthesis, luminescence properties and computation studies of two-coordinate N-heterocyclic carbene (NHC) copper(I) complexes bearing quinoline derivatives as ligands	46
Synthesis, Structural Characterization, DFT Calculations, and Molecular Docking of a Novel Quinoline Derivative	45
Magnetically recyclable nano-sized Fe3O4@TiO2 heterogeneous photocatalyst for 2-substituted benzimidazoles synthesis under visible light	45
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	45
Synthesis, In silico studies and antitumor activity of new 4-bromo-2-(1H-1,2,4-triazol-3-yl)aniline derived schiff bases	45
Recent development of Schiff-base metal complexes as therapeutic agents for lung cancer	45
Investigation on the pharmacological profile for new synthesized bis heterocyclic analogs containing nitrogen atom as anti-cancer therapy target	45