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)	346
Facile synthesis of substituted 2-styrylnaphthyridine derivatives via sp3 C-H functionalization under mild conditions and their antimicrobial activity and Electrochemical properties	327
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	321
Noncovalent interactions and electron transfer between 1,3,5-trinitro-1,3,5-triazinane and Al3O3−	244
Matrix infrared spectroscopic and ab initio investigations of methylamine-CO2 and methylamine-CO2-water complexes	171
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”	165
Editorial Board	151
Effect of binding pockets on the kinetics and thermodynamics of Diels-alder reaction in cucurbit-Uril family	133
Solid-form screening and absolute structure determination of antithrombotic diastereomers S007–867 and S007–1175	130
Editorial Board	119
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	116
Halochromaticity of a D-π-A based molecular optode for prediction of acid-base equilibrium in non-aqueous media	114
Hybrid sulfonyl hydrazone compound containing thiotetrazole: Synthesis, characterization, potential ALS enzyme inhibitor property, and in silico studies	114
Influence of molecular architecture on biphenyl self-assemblies: Mesomorphic behaviour and computational aspects	108
In situ reduction and self-alignment of reduced graphene oxide/poly(vinylidene fluoride) composite films: Toward high dielectric constant and suppressed loss	103
Two new multifunctional coordination polymers based on N-heterocyclic carboxylic acid ligand: Syntheses, structures and properties	100
The synthesis of quaternary N-alkyl tropinium cationic surfactants and study on their properties: effect of temperature, hydrophobic chain length and anions	100
Effect of sodium dodecyl sulfate on the dielectric and electrical properties of poly (vinylidene fluoride)-zinc ferrite composites	98
Designing isoquinoline-based orange emissive Ir(III) complexes featuring different auxiliary ligands for solution-processed OLEDs	97
Comprehensive analysis of optical properties, vibrational and antibacterial study of a novel Antimony(III) halide semiconductor templated by 2-methylimidazole	97
On the structure of the anticoagulants acenocoumarol and warfarin: an NMR and theoretical study	97
Structural and photophysical properties of two-dimensional lead bromide hybrid perovskite (C8H17NH3)2PbBr4	96
Tautomerism of herbicides metribuzin, diclosulam and clethodim: evaluation of different parameters for structure assignation	95
Synthesis of selenium-based BOPHY sensor for imaging of Cu(II) in living HeLa cells	95
A water-soluble indole-based dual-channel fluorescence sensor for sulfur dioxide and human serum albumin detection	95

Enhanced phase transition temperature achieved by CH3/H substitution in Sn-based perovskite	94
Physicochemical and biological properties of copper(II) complexes with tryptophan metabolites: Quinaldic acid, kynurenic acid and xanthurenic acid	93
Knoevenagel condensation of acetonedicarboxylates with aldehydes	93
A homochiral Nickel(II) complex [Ni(P'N)2]Cl2: Synthesis, characterization, crystal structure, luminescence, DFT and Hirshfeld surface studies	92
Exploring physicochemical traits of a novel DSDA single crystal grown via the fusion of new diphenylamine anion for optical limiting applications	91
Analysis of boronic acids containing amino ferrocene by DFT approach and in silico studies	90
2-azidobenzaldehyde: A versatile scaffold for the generation of N‐heterocyclic compounds	89
Growth, structural characterization and third-order NLO investigation of novel centrosymmetric 2-amino-5-chloropyridinium adipate-adipic acid (2A5ClPAA) crystal	88
Solvent-assisted substitution of chloro‑ligands by N-heterocycles in ruthenium nitrosyl complex	88
Editorial Board	87
Synthesis, crystal structure, and chromotropism properties of Dihalo N-2-ethanolpicolylamine copper(II)	85
Tuning electrochemical behavior and band gap energy of ammonium phosphomolybdate/polymer composite and facilitate reduction of Cr(VI) in contaminated water	84
Spectroscopic and microscopic studies of Co, Ce, and Pd containing gamma-alumina as catalysts for cyclohexene oxidation	84
Evaluation of gradient boosting and deep learning algorithms in dimuon production	84
Structural conformation and coordination architecture investigation in the solvent induced cis Cu(II) complex containing fluorine-substituted β-diketonate ligand	83
Two unique M-MOFs (M:Zn, Mn) based on various metal-oxygen chains for good sensitivity sensing and magnetic properties	82
One-pot synthesis of diverse isoindolobenzoxazinone and isoindoloquinazolinone derivatives through a transition metal-free cascade cyclization	82
Spectroscopic properties, crystal structure, Hirshfeld surface analysis and DFT study of a new Cu(II) complex based on quinazolinone O,N,O-donor ligand	81
A green spectrophotometric method for daclatasvir analysis: Ion-associate formation and theoretical validation	81
A novel orange red emitting Li2Ba3(P2O7)2:VO2+ nanophosphor for high CRI LED applications using wet-chemical synthesis	81
Synthesis, bright red-emitting and low thermal quenching behavior of europium(Ⅲ)-activated sodium borophosphate phosphor	81
Water adsorption and framework evolution in AlPO4-5: An infrared spectroscopic study	80
Editorial Board	79
pH-induced structural variations of two new Mg(II)-PDA complexes: experimental and theoretical studies	79
Binaphthanol-derived emitters with aggregation-induced emission, acidochromic and chiral optical properties	79
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	79
Synthesis, crystal structure and metal ion sensing ability of novel 4-amino-3-nitroso-2H-chromen-2-one: Interaction studies with calf thymus-DNA	78
Free radical scavenging behaviour of the plant-beneficial secondary metabolite 2,4-diacetylphloroglucinol derivatives under physiological conditions: A joint experimental and theoretical study	78
Influence of buffer layer on optoelectronic properties of B-Mg co-doped ZnO ultrathin film for high-performance transparent conductor application	78
Targeting carbonic anhydrases II/IX/XII with novel series of coumarin-based compounds: Synthesis, biological activity and molecular dynamics analysis	78
Enhancing intermolecular interactions through side-group halogenation in dithieno[3,2-b:2′,3′-d]benzo[1,2-b:4,5-b']dithiophene copolymers for semi-transparent organic solar cells	78
Influence of counter ions on supramolecular structures of copper(II) complexes derived from 1,8-naphthalimide tecton	77
Probing the Fermi resonance of pyridine surrounded by hydrogen bonding network by density functional theory	76
Triazole-hydroxy naphthalimide hybrid as a fluorescent molecular tool for antifungal therapy and imaging: Experimental and theoretical investigations	76
Crystalline aloe-emodin reduce β-amyloid-induced toxicity in Caenorhabditis elegans with visualization of ingestion	75
Microwave-assisted synthesis, characterizations, antimicrobial activities, and DFT studies on some pyridine derived Schiff bases	75
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	75
Novel nonsymmetrically benzimidazolium salts and their silver(I)-N-heterocyclic carbene complexes: Synthesis, DFT study and Anticancer activities	73
Green synthesis of benzimidazoles via the palladium catalyzed one-pot reductive coupling of nitroarylamines with nitriles	73
Synthesis, structural characterization, and antibacterial activity of a Silver(I) complex with trimethoprim: A comprehensive study combining X-ray crystallography, Hirshfeld surface analysis, DFT calc	73
Ratiometric fluorescence sensing of hypochlorite ion by dansyl hydrazine - Spectroscopic and TD-DFT studies	73
Luminescence properties, tunable emission and energy transfer of Na3Sc2(PO4)3: Sm3+, Bi3+ phosphors	73
A green, deep eutectic solvent mediated one-pot synthesis, characterisation, molecular docking studies, and antitubercular activities of dihydropyrimido[4,5-b]naphthyridine derivatives	72
A nickel(II) trinuclear heteroleptic coordination compound derived from nickel acetate and a mixture of salicylaldehyde and cyclohexylamine	72
Synthesis and characterization of cinnamic acid based glyceride and its application for developing self-nanoemulsifying drug delivery system for curcumin oral delivery	72
Investigating two structurally different penta-coordinated trigonal bipyramidal Co(II) non-symmetric salamo-type complexes	71
Theoretical investigation on CO oxidation by single nickel atom within two-dimensional porphyrin sheet	71
Ni-Fe-Pd catalyst for antibiotics removal through the photo-catalytic effect and water electrolyzer for hydrogen production via electro catalytic energy application	70
Synthesis, In silico studies and antitumor activity of new 4-bromo-2-(1H-1,2,4-triazol-3-yl)aniline derived schiff bases	70
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	69

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]	68
Corrigendum to ‘Synthesis, molecular docking, anti-cancer activity, and in-silico ADME analysis of novel spiroacenaphthylene pyrrolizidine derivatives’	68
The effect of halo-substituents on physical properties based on 1,3,5-triarylbenzenes: Synthesis, crystal structure and Hirshfeld surface	68
Improved singlet oxygen generation of axially ruthenium(II) complex substituted silicon(IV) phthalocyanine by sono-photochemical studies	68
Stereo and regioselective synthesis, structural elucidation and antibacterial activity of novel spiropyrrolidine embedded with two units of oxindoles	68
Conformational polymorphs and solvates of 1-(6-aminopyridin2-yl)-3-phenylthiourea	68
Editorial Board	67
Copper and silver nano-schiff base complexes: Efficient catalysts for triazole synthesis and antimicrobial assessment	67
Hydrazone-linked isatin-pyridine hybrids for EGFR inhibition: Insights from density functional and molecular docking analyses	67
Comprehensive studies of spiropyrrolidines towards spectroscopic characterization, X-ray diffraction, Hirshfeld surface and DFT computations	67
Synthesis, single crystal X-ray analysis and vibrational spectral studies of 3,4-di(1H-indol-3-yl)-1H-pyrrole-2,5‑dione	67
Multi-functional Cd-based metal organic frameworks for turn-off fluorescence sensing of Fe3+, 4-NP and efficient catalysis for Biginelli reaction	67
A novel mitochondria targeting near-infrared fluorescent probe for specific visualization of toxic hydrazine in aqueous environments, live cells and zebrafish	66
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]	66
Design and preparation of multiple mode and multiple stimuli-responsive crystalline material based on Mn (II) and 4,4′-azodibenzoic acid and its acidic-alkaline and light stimulus response characteris	66
Iodides and polyiodides of l-arginine	65
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	65
Synthesis, structural modification and characterization of indomethacin‑oxazol hybrids with enhanced gastrointestinal safety and anti‑inflammatory efficacy	65
Multifunctional Ln-complex luminescent sensors: turn-on Cd2+ detection and turn-off response to Cu2+/amion acids	65
Vibrational spectroscopy detection and analysis of the famotidine-barbituric acid binary co-crystal	65
Synergistic behaviour of silatrane functionalized perylene diimide dye and carbon quantum dots for enhancing photovoltaic performance	65
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	64
Small molecule N-heteroatomic fluorophores: Bridging chemistry, principles and photophysical properties for biomedical applications	64
Exploring the molecular structure of green-synthesized aza-michael addition products: 2D NMR confirms novel pyrazoles	64
Synthesis, crystal structure, spectral properties, molecular docking, and Hirshfeld surface analysis of [Ru(bpy)2(NHC)(AN)]+2	64
Synthesis and characterization of aza[7]helicenes	64
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	64
Synthesis, Structure and DNA-binding Property of a 14 Nuclear Silver(I) Ferrocenylacetylide Cluster	64
Novel tetradentate N2O2 water-soluble Schiff Base and its Al(III) complex: Synthesis, structural characterization, and correlations between structure and stability against hydrolysis	63
Isatin-semicarbazone linked acetamide 1,2,3-triazole hybrids: Synthesis, antimicrobial evaluation and docking simulations	63
Structural, supramolecular analysis, and photoluminescence properties of a new hydroxybenzohydrazide Schiff base	63
Site-differentiated ligand substitutions of the incomplete-cubane type W-Fe-S clusters	63
Unexplored σ-hole and π-hole interactions in (X2CY)2 complexes (X = F, Cl; Y = O, S)	63
Corrosion inhibition performance of rapeseed meal refluxed and ultrasonic extracts on cold rolled steel in hydrochloric acid medium: combining experimental with theoretical insights	63
Crafting copper complexes of variable nuclearity and coordination geometry through solvent tailoring: Unveiling novel structure, magnetic insight and computational marvels	63
Pyrene aroylhydrazone-based Pd(II) complexes for DNA/protein binding, cellular imaging and in vitro anticancer activity via ROS production	62
Design and synthesis of anti–inflammatory 1,2,3–triazolylpyrrolobenzodiazepinone derivatives and impact of molecular structure on COX–2 selective targeting	62
Structure and optical properties of new nitro-derivatives of 2-N-alkiloamino-picoline N-oxide isomers	62
Theoretical study of double antiaromatic structure - cyclo[16]carbon	62
A red emission tetraphenyl ethylene-fused rhodamine dye for viscosity sensing and mitochondria-targeted cell imaging	62
Effect of graphene content on the electrochemical and dielectric properties of metallopolymer-based composites	61
First fluorine doping of In2O3 films and its crucial role in enhancing photocatalytic activity	61
Structural diversity and thermal behavior of new BaII-CrIII coordination compounds with cyclobutane-1,1-dicarboxylate anions and 2,2′-bipyridine	61
A fluorescence-responsive nanoplatform for Fe³⁺ detection and baicalein delivery toward cardiomyocyte apoptosis modulation in heart failure	61
Alkyl chain engineering of silicon-based ionic liquids: Solubility, thermal stability, and viscosity control in silicone oil	60
Triphenylamine-dicyanovinyl-phenothiazine conjugated molecule: high-contrast mechanofluorochromism (119 nm) with exhibiting orange-to-near-infrared emission switching	60
A promising platform for the rapid and sensitive sensing of mercury ion and its applications in biological and environmental system	60
Synthesis and characterization of dual-state emission hexacatenar liquid crystals with different numbers of central thiophene	60
Temperature-dependent IR and dielectric properties, and DFT calculations (FMOs and ELF), of 2-amino-3-nitropyridinium hydrogen sulfate monohydrate	60
Exploration of solvent dependent real time keto-enol tautomerization followed by twisted structural isomerism in a 2,6-bis-(2-(ethylthio)ethylimino)methyl-4-methylphenol: A comprehensive experimental	60
Integrated computational and experimental approaches to identify new papain-like protease inhibitors	60
Synthesis and application of novel rhodamine B-based fluorescent probes for Sn2+ with 2-cyano-4-methoxybenzaldehyde as the receptor	60
Synthesis, crystal structure, DFT and Hirshfeld surface analysis of Ni(II) complexes: Precursor for nickel sulfide nanoparticles	60
Synthesis of tamsulosin precursor through palladium nanocatalytic hydrogenolysis: Crystal structure, DFT analysis, and ADME studies	60
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	60
Discovery of pyran annulated heterocyclic scaffolds linked to carboxamide fragments: Anticancer evaluation, topoisomerase I/II, tyrosine kinase receptor inhibition and molecular docking studies	59
Cytotoxic, antimicrobial, and angiogenesis inhibition activity of novel Cobalt(II) complexes of substituted benzimidazole: Molecular docking simulation and Inhibition kinetics	59
Experimental and computational studies of organic 4-[[(4-chlorophenyl)imino]methyl]phenol single crystals for optic and biological applications	59
Investigation of embelin synthetic hybrids as potential COVID-19 and COX inhibitors: Synthesis, spectral analysis, DFT calculations and molecular docking studies	59
C5-arylidene rhodanine scaffolds from L-phenylalanine and core structures: Synthesis and anticancer evaluation	59
Regioselective synthesis of spirooxindole-pyrolidine via (GAP) chemistry process: Experimental and DFT study	59
A straightforward synthesis of methylenebisamides from amides and DMSO with a substoichiometric amount of (COCl)2	58
Design, synthesis, ADMET analysis of aryl ethers based on 5-nitro indole: Their molecular docking study based on TNF-α with anti-inflammatory activity	58
Exploration of Polyhydroquinoline (PHQ) derivatives for antibacterial effects: Synthesis, biological screening, and in-silico evaluation	58
Modified pyrido[2,3-d]pyrimidin-4(3H)-one derivatives as EGFRWT and EGFRT790M inhibitors: Design, synthesis, and anti-cancer evaluation	58
Regio- and stereoselective synthesis of dispiropyrrolizidines through 1,3-dipolar cycloaddition reaction: Inhibition of KRAS expression	58
Selective recognition of Pb(II) and Cr(III) by novel maleic hydrazide-based 1,2,3-triazole linked derivatives	58
Facile synthesis, pharmacological and In silico analysis of succinimide derivatives: An approach towards drug discovery	57
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	57
Synthesis, crystal growth and characterization of piperazinium 5-nitrosalicylate (P5NS) single crystal for nonlinear optical (NLO) applications	57
Synthesis of novel of Mn(II), Co(II), and Cu(II) Schiff base complexes and their high catalytic effect on bleaching performance with H2O2	57
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	57
Synthesis, characterization, crystal structure, molecular docking, and biological studies of Cu, Ni and Co metal complexes of pyrazole	57
Structural and photoelectric properties of ionic liquid crystals tuned by CdS and carbon quantum dots	57
Synthesis of benzopyrans and evaluation of cytotoxicity against ER-MCF-7 cell lines	57
Iminomethyl-based copper complexes as precursors for copper oxide nanoparticles and investigations on protein interaction studies	57
Magnetically recyclable nano-sized Fe3O4@TiO2 heterogeneous photocatalyst for 2-substituted benzimidazoles synthesis under visible light	57
HTIB-Driven cascade approach towards C-C bond formation: Synthetic, crystallographic and computational exploration of α-heteroaryl-β,β-ditosyloxy ketones	57
A series of dinuclear lanthanide complexes: Structure and zero-field dynamic magnetic behavior	56
A review of 9, 9-Dimethyl-9, 10-dihydroacridine (DMAC) derivatives as thermally activated delayed fluorescence emitters in OLED applications	56

Integrated computational and experimental identification of high-affinity aptamers for aflatoxin B1 detection	56
Editorial Board	56
New naphthoquinones isolated from the Arnebia euchroma (Royle) Johnst. and their anti-proliferative activities in HaCaT cells	56
Exploring the polymorphism of selective androgen receptor modulator YK11	56
Targeting Mycobacterium Tuberculosis with Azotic-Grafted 3D-Spirochromanone Derivatives: Synthesis, Molecular Docking, and DFT Studies	56
Tuning the fluorescence emission of water-stable CsPb(Br/I)3 perovskite nanocrystal probes for naked-eye visual detection of mercury ion	56
Synthesis and characterization of molybdenum trioxide with an orthorhombic crystal structure for supercritical water gasification application	56
Analysing and fabricating CoxV1-xSe2 thin film by ultrasonic spray coating method	56
A carbon quantum dot based on tetramethyl substituted cucurbit[6]uril and 2,7-dihydroxynaphthalene: Selective detection of Fe3+, ClO−and I−	55
Biological activity evaluation and molecular docking studies of newly synthesized phenylamino derivatives	55
Influence of cation size on the self-assembly of gold bis(dithiolate) complexes: From discrete cations to 1D coordination polymers	55
Experimental and theoretical investigation of structure-magnetic properties relationships in a new heteroleptic one-dimensional triple bridged azido/acetato/DMSO copper (II) coordination polymer	55
Investigation of charge transfer complexes between luteolin and DNA nucleotides using experimental and computational methods	55
Chemo- and regioselective controlled synthesis and thermal analysis characterization of trifluoromethyl polypyrazoles	54
Chiral resolution, absolute configuration, and anti-inflammatory activity of stilbeno-phenylpropanoid enantiomers from Gnetum montanum	54
A green synthesis, DFT calculations, and molecular docking study of some new indeno[2,1-b]quinoxalines containing thiazole moiety	54
Divalent coordination polymers containing angular 4,4′-Oxybis[N-(pyridin-3-ylmethyl)benzamide]: Synthesis, structures and metal cation sensing	54
Visible-light-mediated synthesis, NMR analysis and X-ray crystal structure of dihydrocyclobuta[b]naphthalene-3,8-diones	54
Zn(II) complexes with pyridyl-based 1,3-selen/thiazolyl-hydrazones: A comparative study	54
Chemistry, crystallography, In Silico docking, and biological studies of 6-(4-substituted phenyl)imidazo[2,1-b]thiazol-3-yl substituted methanones as anticancer agents	54
Migration of donor group for ACQ to AIE: The design and characterization of novel Rofecoxib-based AIEgens as multifunctional fluorophores	53
Emerging silver-doped strontium titanate nanostructures as photocatalysts for the degradation of organic pollutants under visible light	53
New acetophenone scaffolds: Synthesis, antifungal activities, biocompatibility, molecular docking, ADMET analysis and dynamic simulations	53
Novel anti-breast cancer agents of phenylazopyrazole derivatives: Design, synthesis, Topo IIα inhibitors with potential cytotoxic activity, docking, toxicity and ADME studies	53
Highly enantioselective [3+2] annulation of 4-amino-isoxazoles with quinone monoimines to access structurally diverse isoxazoline fused dihydrobenzofurans and antifungal evaluation	53
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)	53
Nanostructured hexagonal S-doped CeO2 for effective Rh-B and MB dye degradation	53
Experimental and computational investigation of a novel organic cation hexachlorostannate (IV) material (CHNO)(SnCl)	53
A novel cocrystal of indole-3-propionic acid and nicotinamide: Structure design, preparation, characterization and preliminary physiochemical properties evaluation	53
RETRACTED: Adsorption of Pb(II) ions from aqueous solutions by magnetite (Fe3O4) nanoparticles functionalized with two different Schiff base ligands	53
An insight into the recent developments in anti-infective potential of indole and associated hybrids	53
Alcohol-bridged dinuclear dysprosium single-molecule magnets	52
Synthesis of polysubstituted spiroazepines via [4 + 3] annulation reaction of ninhydrin-derived Morita−Baylis−Hillman carbonates with 1‑heterodienes	52
Controlled aggregation of unsymmetrical amphiphilic perylene diimide derivative into nanosheets	52
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	52
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	52
New degradable PCL/thiazole composite for biological applications; characterization and spectroscopic studies	52
Doxorubicin-loaded mPEG-pPAd-mPEG triblock polymeric nanoparticles for drug delivery systems: Preparation and in vitro evaluation	52
Structures, functionality, and catalytic performance of H2abda-based coordination polymers	52
Synthesis, theoretical modeling, and biological evaluation of a dna-intercalating zinc(II)-pyrano derivative complex	51
Room temperature palladium-catalyzed synthesis of novel unsymmetrical diamide scaffolds containing moieties of α-ketoester as potential antibacterial, antifungal and anticancer agents	51
Development of therapeutic deep eutectic solvent with anti-oxidant and anti-microbial properties for potential pharmaceutical applications	51
X-ray crystallography, molecular structure investigation, quantum chemical studies, and molecular dynamic of rheosmin as inhibitors of hemorrhagic Lassa Virus	51
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	51
Study on the zinc ions binding to human lactoferrin	51
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	51
Synthesis of novel substituted quinoline derivatives as diabetics II inhibitors and along with their in-silico studies	50
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	50
Benzothiazole-based D-A-D type dichroic dyes for dimming devices	50
Indapamide analogue a promising drug: Synthesis, a novel crystal structure, HSA/DFT/XRD, greener pastures biological study	50
Structural development of curcumin: A natural product arsenal for diverse therapeutic targets- seizing opportunities through serendipity and rational design	50
One-pot multicomponent synthesis and antimicrobial evaluation of steroidal benzo[4,5]imidazo[1,2-a]pyrimidines with hemolytic assay and molecular docking studies	50
Isolation and identification of sesquiterpenes from the aerial parts of Chloranthus japonicus and their chemosensitizing activities on U2 OS cells	50
Discovery of novel dual acetylcholinesterase and butyrylcholinesterase inhibitors using machine learning and structure-based drug design	50
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	49
Recent advancements of plasmonic sensor technologies in healthcare and electronics	49
Studies of "drug-drug" multi-component crystals of trimethoprim and probenecid	49
Molecular interactions of phthalate esters with transthyretin: Spectroscopy, Molecular simulations, and DFT analysis	49
Synthetic modifications of therapeutically relevant pre-assembled cucurbitacins: Synthetic strategies and structure-activity relationships	49
Three α-aminophosphonate derivatives as potential inhibitors of SARS-CoV-2 main protease: Synthesis, DFT study, ADME-T properties, and molecular dynamics simulations	49
Novel thiadiazol derivatives; design, synthesis, biological activity, molecular docking and molecular dynamics	49
Design, synthesis, and spectroscopic characterization of novel quercetin schiff base derivatives: In vitro analyses on HeLa, and MCF-7 cell lines	49
Easy obtention of tin(II) complexes by using semicarbazones in their hydrochloride forms	49
Synthesis, structural analysis, computational investigation, and cytotoxicity studies of new copper(II) coordination polymers	49
Oxadiazole-based COX-2 inhibitors: Synthetic development, computational insight and biological evaluation for orthopedic therapeutics	49
Fabricating efficient SnO2/hydrochar heterojunction visible light photocatalyst for Cr(VI) reduction	48
Biocatalyst mediated green approach for 1,8-dioxo-octahydroxanthenes: SCXRD, Hirshfeld analysis and DFT studies as inhibitors of HIV reverse transcriptase	48
Experimental and theoretical studies on a salamo-derived biscompartmental ligand and its rare tetranuclear Zn(II) complexes containing solvent effect	48
Influence of electron density on the biological activity of aniline substituted Schiff base: in silico, in vivo and in vitro authentication	48
Influence of methyl substituents on the conformational stability of Si3N3(CH3)6: molecules first principles and FT-IR matrix isolation study	48
Investigation on the pharmacological profile for new synthesized bis heterocyclic analogs containing nitrogen atom as anti-cancer therapy target	48
DFT calculations of photophysical properties of ethylen-dioxy-thiophen derivatives oligomers with optoelectronic functionalities	48
Construction, structure, computational and CDT antimicrobial effect studies of novel binuclear manganese(II) mono-salamo complex	48
Synthesis and molecular dynamics simulation study of sulfonohydrazides as urease inhibitors	47
Physio-biochemical and molecular effects of copper nanoparticle under salinity stress in Triticum aestivum L	47
Construction of cucurbit[8]uril-based metal supramolecular framework for efficient iodine adsorption	47
FT-IR, UV–Vis, density functional theory and molecular docking studies on 3,7,11,15-Tetramethyl-2hexadecen-1-ol	47
A precise flexible printed biosensor based on graphene ink decorated with N-doped graphene quantum dots	47
Syzygium cumini derived carbon dot: Design, synthesis and fluorescent sensing abilities towards selective identification of Fe³⁺ and Cu²⁺ ions	47
Electrochemical, photocatalytic and biological investigation of carbaldehyde derived azo dye ligand and its Co(II), Ni(II), Cu(II) complexes	47
Structural, photophysical, and electrochemical characterization with cytotoxic evaluation of N-methylated pyridinium–vinyl–arene dyes in breast cancer cells	47
A novel ruthenium(VI) benzylidene carbene complex: Synthesis, crystal structure, hirshfeld surface, electrochemical behavior, and DFT insights	47
In-situ grown MXene@PDA/MOF composites constructed electrochemical sensor for detecting trace l-cysteine	47
Novel 1,3,4-oxadiazole-2- thiol derivatives: Unlocking the therapeutic potential as anti-inflammatory and anticancer agents	46
A Multiple-fold interpenetrating 3D hydrogen-bonded organic framework (TCBPE-DPNDI): Enhanced stability and luminescent properties for LED application	46
Recent advances in the green synthesis and biological applications of 2-substituted benzazoles	46
Synthesis, physico-chemical characterization and quantum chemical studies of 2, 3-dimethyl quinoxalinium-5-sulphosalicylate crystal	46
Optical properties of transition metals complex films derived from hydrazone oxime for optoelectronic devices	46
Exploration of modified β-cyclodextrin compounds as enhanced eco-friendly and easily accessible corrosion inhibitors for carbon steel in hydrochloric acid	46
Construction of broad-spectrum-responsive D–A Type COF photocatalysts with mechanistic insights into visible-light-driven tetracycline degradation	46
A series of sulfadiazine based compounds: synthesis, characterizations, antibacterial study, DFT and theoretical molecular docking analysis	46
Experimental and theoretical examinations of triazole linked saccharin derivatives as organic corrosion inhibitors for mild steel in hydrochloric acid	46
Two dual-functional Zn-MOFs with fluorescent sensing of biomarker 3-nitrotyrosine and proton conduction	46
Experimental and computational chemistry investigation of the molecular structures of new synthetic quinazolinone derivatives as acid corrosion inhibitors for mild steel	46
Fused double oxazolidine vs Imine ligands and Zn-complexes formation: Experimental and theoretical calculations	45