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)	314
Visible-light-mediated synthesis, NMR analysis and X-ray crystal structure of dihydrocyclobuta[b]naphthalene-3,8-diones	302
Isolation and identification of sesquiterpenes from the aerial parts of Chloranthus japonicus and their chemosensitizing activities on U2 OS cells	290
Facile synthesis of substituted 2-styrylnaphthyridine derivatives via sp3 C-H functionalization under mild conditions and their antimicrobial activity and Electrochemical properties	253
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	227
Noncovalent interactions and electron transfer between 1,3,5-trinitro-1,3,5-triazinane and Al3O3−	149
Matrix infrared spectroscopic and ab initio investigations of methylamine-CO2 and methylamine-CO2-water complexes	146
DFT calculations of photophysical properties of ethylen-dioxy-thiophen derivatives oligomers with optoelectronic functionalities	141
Synthesis of spirobifluorene derivatives via metal catalyzed C N and C C cross couplings: useful substrate for cadmium ion sensing	126
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”	121
Editorial Board	116
Biocatalyst mediated green approach for 1,8-dioxo-octahydroxanthenes: SCXRD, Hirshfeld analysis and DFT studies as inhibitors of HIV reverse transcriptase	112
Effect of binding pockets on the kinetics and thermodynamics of Diels-alder reaction in cucurbit-Uril family	109
Solid-form screening and absolute structure determination of antithrombotic diastereomers S007–867 and S007–1175	108
Editorial Board	103
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	102
Structures, functionality, and catalytic performance of H2abda-based coordination polymers	99
Hybrid sulfonyl hydrazone compound containing thiotetrazole: Synthesis, characterization, potential ALS enzyme inhibitor property, and in silico studies	99
A series of dinuclear lanthanide complexes: Structure and zero-field dynamic magnetic behavior	98
Halochromaticity of a D-π-A based molecular optode for prediction of acid-base equilibrium in non-aqueous media	98
Influence of molecular architecture on biphenyl self-assemblies: Mesomorphic behaviour and computational aspects	93
Synthesis, physico-chemical characterization and quantum chemical studies of 2, 3-dimethyl quinoxalinium-5-sulphosalicylate crystal	92
Comparative analysis of the interaction of oroxylin A with two sources of α-glucosidase and α-amylase	91
In situ reduction and self-alignment of reduced graphene oxide/poly(vinylidene fluoride) composite films: Toward high dielectric constant and suppressed loss	91
Design, synthesis, characterization and biological evaluation of 2H-chromene based [1,2-c]pyrazolone derivatives as promising anticancer agents: In silico computational studies	91

Two new multifunctional coordination polymers based on N-heterocyclic carboxylic acid ligand: Syntheses, structures and properties	90
The synthesis of quaternary N-alkyl tropinium cationic surfactants and study on their properties: effect of temperature, hydrophobic chain length and anions	90
Eu3+-anchoring Zirconium-organic framework for enhancing fluorescence sensing detection sensitivity towards Cr(VI) ions	90
Room temperature palladium-catalyzed synthesis of novel unsymmetrical diamide scaffolds containing moieties of α-ketoester as potential antibacterial, antifungal and anticancer agents	90
Effect of sodium dodecyl sulfate on the dielectric and electrical properties of poly (vinylidene fluoride)-zinc ferrite composites	89
Comprehensive analysis of optical properties, vibrational and antibacterial study of a novel Antimony(III) halide semiconductor templated by 2-methylimidazole	88
Designing isoquinoline-based orange emissive Ir(III) complexes featuring different auxiliary ligands for solution-processed OLEDs	88
Integrated computational and experimental approaches to identify new papain-like protease inhibitors	88
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	87
Novel anti-breast cancer agents of phenylazopyrazole derivatives: Design, synthesis, Topo IIα inhibitors with potential cytotoxic activity, docking, toxicity and ADME studies	87
On the structure of the anticoagulants acenocoumarol and warfarin: an NMR and theoretical study	87
Influence of methyl substituents on the conformational stability of Si3N3(CH3)6: molecules first principles and FT-IR matrix isolation study	86
Structural and photophysical properties of two-dimensional lead bromide hybrid perovskite (C8H17NH3)2PbBr4	85
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	84
Tautomerism of herbicides metribuzin, diclosulam and clethodim: evaluation of different parameters for structure assignation	84
Chemo- and regioselective controlled synthesis and thermal analysis characterization of trifluoromethyl polypyrazoles	82
A water-soluble indole-based dual-channel fluorescence sensor for sulfur dioxide and human serum albumin detection	82
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	81
Synthesis of selenium-based BOPHY sensor for imaging of Cu(II) in living HeLa cells	81
Exploration of modified β-cyclodextrin compounds as enhanced eco-friendly and easily accessible corrosion inhibitors for carbon steel in hydrochloric acid	81
Enhanced phase transition temperature achieved by CH3/H substitution in Sn-based perovskite	80
Synthesis of novel substituted quinoline derivatives as diabetics II inhibitors and along with their in-silico studies	79
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	78
Benzothiazole-based D-A-D type dichroic dyes for dimming devices	78
Knoevenagel condensation of acetonedicarboxylates with aldehydes	77
Novel Zinc and Vanadium (V) Hydroquinonate Complexes: Synthesis and Biological Solution Evaluation	77
In-situ grown MXene@PDA/MOF composites constructed electrochemical sensor for detecting trace l-cysteine	76
Physicochemical and biological properties of copper(II) complexes with tryptophan metabolites: Quinaldic acid, kynurenic acid and xanthurenic acid	76
Exploring physicochemical traits of a novel DSDA single crystal grown via the fusion of new diphenylamine anion for optical limiting applications	75
Analysis of boronic acids containing amino ferrocene by DFT approach and in silico studies	75
A homochiral Nickel(II) complex [Ni(P'N)2]Cl2: Synthesis, characterization, crystal structure, luminescence, DFT and Hirshfeld surface studies	75
Exploring the polymorphism of selective androgen receptor modulator YK11	75
2-azidobenzaldehyde: A versatile scaffold for the generation of N‐heterocyclic compounds	74
Growth, structural characterization and third-order NLO investigation of novel centrosymmetric 2-amino-5-chloropyridinium adipate-adipic acid (2A5ClPAA) crystal	74
Solvent-assisted substitution of chloro‑ligands by N-heterocycles in ruthenium nitrosyl complex	74
Three α-aminophosphonate derivatives as potential inhibitors of SARS-CoV-2 main protease: Synthesis, DFT study, ADME-T properties, and molecular dynamics simulations	74
Editorial Board	73
Spectroscopic and microscopic studies of Co, Ce, and Pd containing gamma-alumina as catalysts for cyclohexene oxidation	72
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	72
Evaluation of gradient boosting and deep learning algorithms in dimuon production	72
Synthesis, crystal structure, and chromotropism properties of Dihalo N-2-ethanolpicolylamine copper(II)	72
Tuning electrochemical behavior and band gap energy of ammonium phosphomolybdate/polymer composite and facilitate reduction of Cr(VI) in contaminated water	72
Synthesis, single crystal, in-silico and in-vitro assessment of the thiazolidinones	72
A novel dual three and five-component reactions between dimedone, aryl aldehydes, and 1-naphthylamine: synthesis and computational studies	71
One-pot synthesis of diverse isoindolobenzoxazinone and isoindoloquinazolinone derivatives through a transition metal-free cascade cyclization	71
Structural conformation and coordination architecture investigation in the solvent induced cis Cu(II) complex containing fluorine-substituted β-diketonate ligand	71
Two unique M-MOFs (M:Zn, Mn) based on various metal-oxygen chains for good sensitivity sensing and magnetic properties	71
Synthesis, bright red-emitting and low thermal quenching behavior of europium(Ⅲ)-activated sodium borophosphate phosphor	70
Spectroscopic properties, crystal structure, Hirshfeld surface analysis and DFT study of a new Cu(II) complex based on quinazolinone O,N,O-donor ligand	70
A novel orange red emitting Li2Ba3(P2O7)2:VO2+ nanophosphor for high CRI LED applications using wet-chemical synthesis	69

A green spectrophotometric method for daclatasvir analysis: Ion-associate formation and theoretical validation	69
Water adsorption and framework evolution in AlPO4-5: An infrared spectroscopic study	68
Editorial Board	68
Alcohol-bridged dinuclear dysprosium single-molecule magnets	68
Binaphthanol-derived emitters with aggregation-induced emission, acidochromic and chiral optical properties	68
Y-shape pyridine-based D-π-A chromophores for improved nonlinear optical properties and optical limiting in polyurethanes	68
A promising platform for the rapid and sensitive sensing of mercury ion and its applications in biological and environmental system	68
Zn(II) complexes with pyridyl-based 1,3-selen/thiazolyl-hydrazones: A comparative study	68
Biological activity evaluation and molecular docking studies of newly synthesized phenylamino derivatives	68
A new zero-dimensional (0D) hybrid bismuth (III) halide: Synthesis, crystal structure, thermal analysis, photophysical properties and DFT calculations	67
pH-induced structural variations of two new Mg(II)-PDA complexes: experimental and theoretical studies	66
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	66
Targeting carbonic anhydrases II/IX/XII with novel series of coumarin-based compounds: Synthesis, biological activity and molecular dynamics analysis	66
New acetophenone scaffolds: Synthesis, antifungal activities, biocompatibility, molecular docking, ADMET analysis and dynamic simulations	65
Influence of buffer layer on optoelectronic properties of B-Mg co-doped ZnO ultrathin film for high-performance transparent conductor application	65
Synthesis, crystal structure and metal ion sensing ability of novel 4-amino-3-nitroso-2H-chromen-2-one: Interaction studies with calf thymus-DNA	65
Versatile biological activities of thiosemicarbazones and their metal complexes	64
Construction of broad-spectrum-responsive D–A Type COF photocatalysts with mechanistic insights into visible-light-driven tetracycline degradation	64
Free radical scavenging behaviour of the plant-beneficial secondary metabolite 2,4-diacetylphloroglucinol derivatives under physiological conditions: A joint experimental and theoretical study	64
Analysing and fabricating CoxV1-xSe2 thin film by ultrasonic spray coating method	64
Influence of counter ions on supramolecular structures of copper(II) complexes derived from 1,8-naphthalimide tecton	64
Synthesis, luminescence properties and computation studies of two-coordinate N-heterocyclic carbene (NHC) copper(I) complexes bearing quinoline derivatives as ligands	64
Triazole-hydroxy naphthalimide hybrid as a fluorescent molecular tool for antifungal therapy and imaging: Experimental and theoretical investigations	63
Probing the Fermi resonance of pyridine surrounded by hydrogen bonding network by density functional theory	63
Microwave-assisted synthesis, characterizations, antimicrobial activities, and DFT studies on some pyridine derived Schiff bases	63
Crystalline aloe-emodin reduce β-amyloid-induced toxicity in Caenorhabditis elegans with visualization of ingestion	62
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	62
Construction of covalent triazine frameworks (CTFs) based on imine bonds for efficient adsorption of Hg2+ from water	62
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	62
Synthesis, characterization, non-linear optical and DNA binding properties of a Schiff base ligand and its Cu(II) and Zn(II) complexes	62
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	62
Qualitative and semi-quantitative phase analysis of TiO2 thin layers by Raman imaging	61
Novel nonsymmetrically benzimidazolium salts and their silver(I)-N-heterocyclic carbene complexes: Synthesis, DFT study and Anticancer activities	61
FT-IR, UV–Vis, density functional theory and molecular docking studies on 3,7,11,15-Tetramethyl-2hexadecen-1-ol	61
Recent advances in the green synthesis and biological applications of 2-substituted benzazoles	61
Efficient toxic doxorubicin hydrochloride removal from aqueous solutions using facial alumina nanorods	60
Ratiometric fluorescence sensing of hypochlorite ion by dansyl hydrazine - Spectroscopic and TD-DFT studies	60
A green, deep eutectic solvent mediated one-pot synthesis, characterisation, molecular docking studies, and antitubercular activities of dihydropyrimido[4,5-b]naphthyridine derivatives	60
Investigating two structurally different penta-coordinated trigonal bipyramidal Co(II) non-symmetric salamo-type complexes	60
Luminescence properties, tunable emission and energy transfer of Na3Sc2(PO4)3: Sm3+, Bi3+ phosphors	60
A nickel(II) trinuclear heteroleptic coordination compound derived from nickel acetate and a mixture of salicylaldehyde and cyclohexylamine	60
X-ray crystallography, molecular structure investigation, quantum chemical studies, and molecular dynamic of rheosmin as inhibitors of hemorrhagic Lassa Virus	60
Synthesis and characterization of cinnamic acid based glyceride and its application for developing self-nanoemulsifying drug delivery system for curcumin oral delivery	60
Green synthesis of benzimidazoles via the palladium catalyzed one-pot reductive coupling of nitroarylamines with nitriles	60
Theoretical investigation on CO oxidation by single nickel atom within two-dimensional porphyrin sheet	60
Ni-Fe-Pd catalyst for antibiotics removal through the photo-catalytic effect and water electrolyzer for hydrogen production via electro catalytic energy application	60
Experimental and theoretical investigation of structure-magnetic properties relationships in a new heteroleptic one-dimensional triple bridged azido/acetato/DMSO copper (II) coordination polymer	59
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	59
Synthesis, In silico studies and antitumor activity of new 4-bromo-2-(1H-1,2,4-triazol-3-yl)aniline derived schiff bases	59
Combined synthetic and solubility aspects of orotate salt of bilastine	59
Synthesis and characterization of new purple and green heterocyclic dyes for dye-sensitized solar cells	59
Synthesis, crystal structure, electronic properties, and molecular docking study of bis [5-imino-7-phenyl-5H-thiazolo[3,2-a] pyrimidine-6-carbonitrile]	58
A novel cocrystal of indole-3-propionic acid and nicotinamide: Structure design, preparation, characterization and preliminary physiochemical properties evaluation	58
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]	58
Chelated calcium 1D coordination polymer: Crystal growth, characterization and Z scan studies	58
Study on the zinc ions binding to human lactoferrin	58
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	58
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	58
Corrigendum to ‘Synthesis, molecular docking, anti-cancer activity, and in-silico ADME analysis of novel spiroacenaphthylene pyrrolizidine derivatives’	58
The effect of halo-substituents on physical properties based on 1,3,5-triarylbenzenes: Synthesis, crystal structure and Hirshfeld surface	57
Syzygium cumini derived carbon dot: Design, synthesis and fluorescent sensing abilities towards selective identification of Fe³⁺ and Cu²⁺ ions	57
Experimental and computational studies on copper(II) Schiff base complex derived from 4-acetyl-3-methyl-1-phenyl-2-pyrazolin-5-one	57
Construction of cucurbit[8]uril-based metal supramolecular framework for efficient iodine adsorption	57
Stereo and regioselective synthesis, structural elucidation and antibacterial activity of novel spiropyrrolidine embedded with two units of oxindoles	57
Conformational polymorphs and solvates of 1-(6-aminopyridin2-yl)-3-phenylthiourea	57
Improved singlet oxygen generation of axially ruthenium(II) complex substituted silicon(IV) phthalocyanine by sono-photochemical studies	56
Investigation on the pharmacological profile for new synthesized bis heterocyclic analogs containing nitrogen atom as anti-cancer therapy target	56
Facile One-Pot Synthesis of Novel Indole-Pyrimidine Fusion Compounds as Dual agent for Anticancer and Antibacterial treatment: Insights from Multifaceted Drug Discovery Approaches	56
Multi-functional Cd-based metal organic frameworks for turn-off fluorescence sensing of Fe3+, 4-NP and efficient catalysis for Biginelli reaction	56
Trinuclear nickel (II) string complexes and copper (II) coordination polymer with pyrazine modulated unsymmetrical dipyridylamino ligand: Synthesis, structure and bioactivity properties with molecular	56
Comprehensive studies of spiropyrrolidines towards spectroscopic characterization, X-ray diffraction, Hirshfeld surface and DFT computations	56
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	56
Copper and silver nano-schiff base complexes: Efficient catalysts for triazole synthesis and antimicrobial assessment	56
Influence of cation size on the self-assembly of gold bis(dithiolate) complexes: From discrete cations to 1D coordination polymers	56
Oxadiazole-based COX-2 inhibitors: Synthetic development, computational insight and biological evaluation for orthopedic therapeutics	55
A novel mitochondria targeting near-infrared fluorescent probe for specific visualization of toxic hydrazine in aqueous environments, live cells and zebrafish	55
Preparation of cellulose-based carbon aerogel composite zinc oxide nanomaterials and their photocatalytic properties	55
Hydrazone-linked isatin-pyridine hybrids for EGFR inhibition: Insights from density functional and molecular docking analyses	55
Editorial Board	55
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]	55

Electrochemical, photocatalytic and biological investigation of carbaldehyde derived azo dye ligand and its Co(II), Ni(II), Cu(II) complexes	55
Indapamide analogue a promising drug: Synthesis, a novel crystal structure, HSA/DFT/XRD, greener pastures biological study	55
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	55
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	55
Synthesis, structural analysis, and computational investigations of 4-(((5-(p-chlorophenoxy)-3-methyl-1-phenyl-1H-pyrazol-4-yl) methylene)amino)-5-methyl-4H-1,2,4-triazole-3-thione	55
Synthesis, single crystal X-ray analysis and vibrational spectral studies of 3,4-di(1H-indol-3-yl)-1H-pyrrole-2,5‑dione	55
Synergistic behaviour of silatrane functionalized perylene diimide dye and carbon quantum dots for enhancing photovoltaic performance	54
Iodides and polyiodides of l-arginine	54
Experimental and computational chemistry investigation of the molecular structures of new synthetic quinazolinone derivatives as acid corrosion inhibitors for mild steel	54
Multifunctional Ln-complex luminescent sensors: turn-on Cd2+ detection and turn-off response to Cu2+/amion acids	54
Synthesis, characterization, in silico analysis, molecular docking, and BSA binding of diethylenetriamine-derivatized sulfonamide ligands and their rhenium tricarbonyl complexes	54
Synthesis, configurational analysis and antiviral activities of novel diphenylacrylic acids with caffeic acid as the lead compound	54
Isatin derived morpholine and piperazine derivatives as acetylcholinesterase inhibitors	54
Vibrational spectroscopy detection and analysis of the famotidine-barbituric acid binary co-crystal	53
An insight into the recent developments in anti-infective potential of indole and associated hybrids	53
Sonochemical synthesis of Mn0.5Zn0.5ErxDyxFe2-2xO4 (x ≤ 0.1) spinel nanoferrites: Magnetic and textural investigation	53
Synthesis, structural modification and characterization of indomethacin‑oxazol hybrids with enhanced gastrointestinal safety and anti‑inflammatory efficacy	53
Green synthesis of novel bis structure of (Carbamothioyl) oxalamide derivatives as corrosion inhibitors for copper in 3.5% NaCl; experimental and theoretical investigation	53
Integrated computational and experimental identification of high-affinity aptamers for aflatoxin B1 detection	53
Molecular mechanism of TRα endocrine disruption induced by polychlorinated biphenyls and major metabolites: A combination of computational simulation and spectroscopic analysis	53
Synthesis, crystal structure, spectral properties, molecular docking, and Hirshfeld surface analysis of [Ru(bpy)2(NHC)(AN)]+2	52
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	52
Synthesis and anti-cancer properties of Pd(II) and Pt(II) coordination compounds of heterocyclic Schiff base ligands	52
Targeting Mycobacterium Tuberculosis with Azotic-Grafted 3D-Spirochromanone Derivatives: Synthesis, Molecular Docking, and DFT Studies	52
Controlled aggregation of unsymmetrical amphiphilic perylene diimide derivative into nanosheets	52
Physio-biochemical and molecular effects of copper nanoparticle under salinity stress in Triticum aestivum L	52
Molecular design and structural characterization of thiocarbohydrazide-derived azomethine-linked polybenzoxazine with antibacterial properties for cotton fabric applications	52
Development of therapeutic deep eutectic solvent with anti-oxidant and anti-microbial properties for potential pharmaceutical applications	52
A precise flexible printed biosensor based on graphene ink decorated with N-doped graphene quantum dots	51
Exploring 2-Pyrazoline derivatives as potent antidiabetic agents and cholinesterase inhibitors: Their synthesis and molecular docking studies	51
Investigation of embelin synthetic hybrids as potential COVID-19 and COX inhibitors: Synthesis, spectral analysis, DFT calculations and molecular docking studies	51
Regioselective synthesis of spirooxindole-pyrolidine via (GAP) chemistry process: Experimental and DFT study	51
Enhancing photocatalytic dye degradation efficiency through the utilization of shock wave effects on neodymium oxide (Nd2O3)	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
Experimental and computational studies of organic 4-[[(4-chlorophenyl)imino]methyl]phenol single crystals for optic and biological applications	51
Investigation of charge transfer complexes between luteolin and DNA nucleotides using experimental and computational methods	51
Characterization and luminescence properties of Eu3+ doped BaCO3 nanoparticles synthesized by autocombustion method	51
C5-arylidene rhodanine scaffolds from L-phenylalanine and core structures: Synthesis and anticancer evaluation	51
Small molecule N-heteroatomic fluorophores: Bridging chemistry, principles and photophysical properties for biomedical applications	51
Discovery of pyran annulated heterocyclic scaffolds linked to carboxamide fragments: Anticancer evaluation, topoisomerase I/II, tyrosine kinase receptor inhibition and molecular docking studies	51
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	51
Characterization and light-responsive behavior of anthraquinone azo-dye thin films for optoelectronic device applications	51
Selective recognition of Pb(II) and Cr(III) by novel maleic hydrazide-based 1,2,3-triazole linked derivatives	50
Cytotoxic, antimicrobial, and angiogenesis inhibition activity of novel Cobalt(II) complexes of substituted benzimidazole: Molecular docking simulation and Inhibition kinetics	50
Regio- and stereoselective synthesis of dispiropyrrolizidines through 1,3-dipolar cycloaddition reaction: Inhibition of KRAS expression	50
Modified pyrido[2,3-d]pyrimidin-4(3H)-one derivatives as EGFRWT and EGFRT790M inhibitors: Design, synthesis, and anti-cancer evaluation	50
Exploring the electronic and NLO properties of hydrazinylthiazoles based carboxylates: Synthesis, spectroscopic and DFT studies	50
Design, synthesis, ADMET analysis of aryl ethers based on 5-nitro indole: Their molecular docking study based on TNF-α with anti-inflammatory activity	50
Novel thiadiazol derivatives; design, synthesis, biological activity, molecular docking and molecular dynamics	50
A green synthesis, DFT calculations, and molecular docking study of some new indeno[2,1-b]quinoxalines containing thiazole moiety	49
Exploration of Polyhydroquinoline (PHQ) derivatives for antibacterial effects: Synthesis, biological screening, and in-silico evaluation	49
Synthesis, spectroscopic characterization, and prevention of carbon steel corrosion in hydrochloric acid of a new bis-isoxazoline-carvone	49
Iminomethyl-based copper complexes as precursors for copper oxide nanoparticles and investigations on protein interaction studies	49
Experimental and theoretical studies on a salamo-derived biscompartmental ligand and its rare tetranuclear Zn(II) complexes containing solvent effect	49
A straightforward synthesis of methylenebisamides from amides and DMSO with a substoichiometric amount of (COCl)2	49
Migration of donor group for ACQ to AIE: The design and characterization of novel Rofecoxib-based AIEgens as multifunctional fluorophores	49
Synthesis of benzopyrans and evaluation of cytotoxicity against ER-MCF-7 cell lines	49
Doxorubicin-loaded mPEG-pPAd-mPEG triblock polymeric nanoparticles for drug delivery systems: Preparation and in vitro evaluation	49
Construction, structure, computational and CDT antimicrobial effect studies of novel binuclear manganese(II) mono-salamo complex	49
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	49
Facile synthesis, pharmacological and In silico analysis of succinimide derivatives: An approach towards drug discovery	49
Synthesis, characterization, crystal structure, molecular docking, and biological studies of Cu, Ni and Co metal complexes of pyrazole	48
Influence of electron density on the biological activity of aniline substituted Schiff base: in silico, in vivo and in vitro authentication	48
Synthesis of novel of Mn(II), Co(II), and Cu(II) Schiff base complexes and their high catalytic effect on bleaching performance with H2O2	48
Synthesis of 2,3-dihydroxy-3-(N-substituted carbamoyl)propylphosphonic acid derivatives as hybrid DOXP-fosmidomycin analogues	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
Magnetically recyclable nano-sized Fe3O4@TiO2 heterogeneous photocatalyst for 2-substituted benzimidazoles synthesis under visible light	47
Synthesis, crystal growth and characterization of piperazinium 5-nitrosalicylate (P5NS) single crystal for nonlinear optical (NLO) applications	47
Experimental and computational investigation of a novel organic cation hexachlorostannate (IV) material (CHNO)(SnCl)	47
HTIB-Driven cascade approach towards C-C bond formation: Synthetic, crystallographic and computational exploration of α-heteroaryl-β,β-ditosyloxy ketones	47
Synthesis, structural analysis, computational investigation, and cytotoxicity studies of new copper(II) coordination polymers	47
Structural and photoelectric properties of ionic liquid crystals tuned by CdS and carbon quantum dots	47
Studies of "drug-drug" multi-component crystals of trimethoprim and probenecid	47
Synthesis, characterization of new heterocyclic compound: pyrazolyl hydrazino quinoxaline derivative: 3-[5-(hydroxy1methyl)-1-phenylpyrazol-3-yl]-2-[2, 4, 5-trimethoxybenzylidine] hydrazonyl-quinoxali	47
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	47
Square-planar nickel/copper(II) complexes of (E)-2-(((2-ethylphenyl)imino)(phenyl)methyl)phenol: Supramolecular analysis, keto-enol tautomerism, polymorphism and antibacterial activities	47
New naphthoquinones isolated from the Arnebia euchroma (Royle) Johnst. and their anti-proliferative activities in HaCaT cells	47
Synthesis of new pyrazolidines by [3+2] cycloaddition: Anticancer, antioxidant activities, and molecular docking studies	46
Preparation and application of Bi4O7/Cu-BiOCl heterojunction photocatalyst for photocatalytic degradation of tetracycline under visible light	46
Editorial Board	46
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	46
Design, synthesis, and spectroscopic characterization of novel quercetin schiff base derivatives: In vitro analyses on HeLa, and MCF-7 cell lines	46
Synthesis, spectral characterization, DFT-computational analyses on Novel 4-nitrobenzenaminium benzenesulfonate (4NBASA) crystal	46
Synthesis and characterization of molybdenum trioxide with an orthorhombic crystal structure for supercritical water gasification application	46
Tuning the fluorescence emission of water-stable CsPb(Br/I)3 perovskite nanocrystal probes for naked-eye visual detection of mercury ion	46
Interaction of amantadine with squaric acid and water; Crystal structure, spectroscopic and DFT analysis	45
A review of 9, 9-Dimethyl-9, 10-dihydroacridine (DMAC) derivatives as thermally activated delayed fluorescence emitters in OLED applications	45
A fluorescence-responsive nanoplatform for Fe³⁺ detection and baicalein delivery toward cardiomyocyte apoptosis modulation in heart failure	45
Temperature-dependent IR and dielectric properties, and DFT calculations (FMOs and ELF), of 2-amino-3-nitropyridinium hydrogen sulfate monohydrate	45
Synthesis and characterization of sodium iron pyrophosphate (NaFeP2O7) powder	45
Investigation of HPW/SBA-15/PAni nanocomposite as a new heterogeneous catalyst in the ultrasound-assisted oxidative desulfurization process: Experimental, Statistical analysis and optimization	45
A novel ruthenium(VI) benzylidene carbene complex: Synthesis, crystal structure, hirshfeld surface, electrochemical behavior, and DFT insights	45
Molecular interactions of phthalate esters with transthyretin: Spectroscopy, Molecular simulations, and DFT analysis	45
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	45
Effect of graphene content on the electrochemical and dielectric properties of metallopolymer-based composites	45