JOURNAL OF MOLECULAR STRUCTURE

Unveiling of the adsorption potential of a new benzylidene derivative as corrosion inhibitor for carbon steel/HCl using the electrochemical, surface analysis, and quantum approach insights

Design and synthesis of cyclotriphosphazene derivatives bearing hydroxyflavone groups: Antioxidant properties and cytotoxic effects in breast cancer cells

Synthesis, structural analysis, and computational investigations of metronidazole and climbazole derivatives

Design and evaluation of ester-containing PEPPSI Type Pd(II)NHC complexes as multitarget enzyme inhibitors

Design, synthesis and QSAR-based antitumor signaling pathway analysis of pyrazoline- benzenesulfonamides mediated by cytostatic G1 arrest

Microwave-assisted synthesis of indanone-based mannich base derivatives:<i> In</i><i> Silico</i> study, evaluations of dual enzyme inhibition, drug-likeness, cytotoxicity, and selectivity properties (vol 1358, 145363, 2026)

Targeting enzyme inhibition with triazole-functionalized 5-arylideneura-cils: Synthesis, structural and computational insights

Novel oxadiazoles derivatives as promising corrosion inhibitors for mild steel in an acidic environment: An experimental and theoretical investigation

2-Methyl-4-nitrophenoxy based thiosemicarbazide, 1,2,4-triazole and 1,3,4-thiadiazole compounds as multitarget enzyme inhibitors: Synthesis, biological and computational studies

The first example of cyclotriphosphazenes as tyrosinase inhibitor: Synthesis, structure analysis, biological activity

Synthesis and biological studies of acetophenone-based novel chalcone, semicarbazone, thiosemicarbazone and indolone derivatives: Structure-Activity relationship, molecular docking, molecular dynamics, and kinetic studies

Synthesis, biological evaluation and molecular docking of novel pyrazole derivatives as multitarget acetylcholinesterase and carbonic anhydrase inhibitors

Chemical profiling By LCHRMS, antioxidant potential, enzyme inhibition, molecular docking and molecular dynamics simulations of <i>Acantholimon acerosum</i>

Novel Schiff base decorated cyclotriphosphazene chemosensors for Fe and Cu ions detection

1,4-Naphthoquinone thiazoles: Synthesis, crystal structure, anti-proliferative activity, and inverse molecular docking study

4-Phenylthiazol-1,2,3-triazole derivatives as new potential α-glucosidase and α-amylase inhibitors

Benzimidazolium salts bearing ester group: Synthesis, characterization, crystal structure, molecular docking studies, and inhibitory properties against metabolic enzymes

Hydrazone-bridged 5-nitrofuran and piperidine/piperazine derivatives: Synthesis, DFT studies, and evaluation of anticancer and antimicrobial activity

Substituted bisbenzimidazole derivatives as multiple targeting agents to treat Alzheimer's disease, diabetes, and microbial infections

Novel tryptamine decorated cyclotriphosphazene derived Schiff base compounds: Synthesis, characterization and molecular docking studies

Reduction of 2-phenyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione with NaBH4: Investigation of<i> exo</i>-selectivity and reaction mechanism<i> via</i> theoretical computations

Synthesis of novel tetrahydrobenzo[b]thiophene-3-carbonitrile (THBTC)-based heterocycles: Structural insights, reactivity profiles, and in-silico bioactivity studies

Synthesis of compounds including cyclopropane ring: Selectivity in additions

Synthesis, structural studies and Hirshfeld surface analysis of the substituted isoindole-1,3-dione derivatives

Novel diazen-bis(phenoxy-1,2,3-triazole-N-phenylacetamide) derivatives as potent anti-cholinesterase, anti-α-glycosidase and anti-a-amylase agents: <i>In vitro</i> and <i>in silico</i> evaluations

Water-soluble metallophthalocyanines bearing 1-naphthoxy-4-sulfonic acid sodium salts: Sono-Photochemical and enzyme inhibition potential with molecular docking analysis

Synthesis, single crystal XRD, DFT, molecular docking studies and antioxidant capacity and antibacterial evaluation of β-phenylethylamine derivative schiff base compound

Cyclotriphosphazene-based micelle structures: synthesis, photochemical behavior and ROS production capabilities in aqueous media

Physio-biochemical and molecular effects of copper nanoparticle under salinity stress in <i>Triticum aestivum L</i>

Bischalcone derivatives with fluorine and methoxy functional groups: Synthesis, molecular docking, and biological evaluation as potential anticancer agents

Physio-biochemical and molecular effects of copper nanoparticle under salinity stress in <i>Triticum aestivum</i> Lo (vol 1343, 142832, 2025)

Photo-induced bromination of (+)-camphene and efficient synthesis of novel camphene-based compounds

New naphthoquinone thiazole hybrids as carbonic anhydrase and cholinesterase inhibitors: Synthesis, crystal structure, molecular docking, and acid dissociation constant

Synthesis of pyrrole-heterocyclic derivatives as anti-Alzheimer and antidiabetic candidates: An in vitro-in silico study

Design, physicochemical confirmation, single crystal structures as well as exploration of antibacterial and anticancer potential of organotin (IV) carboxylates

Deep learning approach to the discovery of novel bisbenzazole derivatives for antimicrobial effect

Synthesis, characterization, crystal structure, molecular docking, and biological studies of Cu, Ni and Co metal complexes of pyrazole

Diltiazem and Verapamil: Combined experimental and computational approaches to structural and spectroscopic characterization

Design, synthesis and biological evaluation of novel ketone derivatives containing benzimidazole and 1,3,4-triazole as CA inhibitors

Azole rings linked to COX inhibitors<i> via</i> hydrazone bridge: Synthesis, stereochemical analysis, and investigation of antimicrobial activity

Synthesis, characterization, and computational study of novel carvacrol-based 2-aminothiol and sulfonic acid derivatives as metabolic enzyme inhibitors

The effects of boron nitride/hydroxyapatite compounds on bone defects in osteoporotic rats

Unveiling structural features, chemical reactivity, and bioactivity of a newly synthesized purine derivative through crystallography and computational approaches

Crystal structures of biogenic amine derivative Schiff bases, and these compounds modulatory effect on cell cycle arrest and cell death in lung cancer cells

Synthesis, spectroscopic characterization, DFT and molecular docking of N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl) naphthalene-1-sulfonamide derivatives

One-pot synthesis of 4,5,6-triacetoxyisoindole-1,3-dione derivatives by hydride transferring agent in Ac2O: Explanation of the regioselectivity in the molecule by theoretical calculations

Dual functional cholinesterase and carbonic anhydrase inhibitors for the treatment of Alzheimer's disease: Design, synthesis,<i> in</i><i> vitro</i> , and<i> in</i><i> silico</i> evaluations of coumarin-dihydropyridine derivatives

Structural characterization and biological evaluation of uracil-appended benzylic amines as acetylcholinesterase and carbonic anhydrase I and II inhibitors

Linking quinoline ring to 5-nitrofuran moiety via sulfonyl hydrazone bridge: Synthesis, structural characterization, DFT studies, and evaluation of antibacterial and antifungal activity

Synthesis, in silico and in vitro evaluation of new 3,5-disubstituted-1,2,4-oxadiazole derivatives as carbonic anhydrase inhibitors and cytotoxic agents

Comprehensive growth and characterization study of GeOx/Si

N-(benzazol-2-yl)-2-substituted phenylacetamide derivatives: Design, synthesis and biological evaluation against MCF7 breast cancer cell line

Regioselective <i>N</i>-alkylation of some 2 or 6-chlorinated purine analogues

Unique reaction of cyclicimides containing double bond with chlorosulfonyl isocyanate and theoretical computations: Solvent-free reactions

Design, synthesis, biological evaluation and molecular docking studies of novel 1<i>H</i>-1,2,3-Triazole derivatives as potent inhibitors of carbonic anhydrase, acetylcholinesterase and aldose reductase

Design and synthesis of 1,4-disubstituted 1,2,3-triazoles: Biological evaluation, <i>in silico</i> molecular docking and ADME screening

The Synthesis of Schiff bases and new secondary amine derivatives of p-vanillin and evaluation of their neuroprotective, antidiabetic, antidepressant and antioxidant potentials

Synthesis, molecular docking and some metabolic enzyme inhibition properties of biphenyl-substituted chalcone derivatives

Determination of biological studies and molecular docking calculations of isatin-thiosemicarbazone hybrid compounds

Synthesis, characterization, antioxidant and anticancer activity of new hybrid structures based on diarylmethanol and 1,2,3-triazole

Naphthalimide-BODIPY dyads: Synthesis, characterization, photophysical properties, live cell imaging and antimicrobial effect

A new FRET-based functional chemosensor for fluorometric detection of Fe<SUP>3+</SUP> and its validation through <i>in silico</i> studies

Regio- and stereo-chemical ring-opening reactions of the 2,3-epoxy alcohol derivative with nucleophiles: Explanation of the structures and C-2 selectivity supported by theoretical computations

Experimental and computational studies of 1,5-diphenyl-pyrazole-3-carboxamide compounds as potential Cannabinoid receptor type 1

Structural analysis of halogenated bicyclo[4.2.0] inositols, biological activities and molecular docking studies

The bioactive new type paraben decorated <i>dispiro</i>-cyclotriphosphaze compounds: synthesis, characterization and cytotoxic activity studies

Synthesis, Characterization, and Antioxidant and Anticancer Activity of 1,4-Disubstituted 1,2,3-triazoles

Novel potential metabolic enzymes inhibitor, photosensitizer and antibacterial agents based on water-soluble phthalocyanine bearing imidazole derivative

Synthesis, characterization, crystal structure and bioactivity properties of the benzimidazole-functionalized PEPPSI type of Pd(II)NHC complexes

Design, synthesis, antimicrobial evaluation, and molecular docking of novel chiral urea/thiourea derivatives bearing indole, benzimidazole, and benzothiazole scaffolds

Biological evaluation and molecular docking studies of 4-aminobenzohydrazide derivatives as cholinesterase inhibitors

The <i>In Vitro</i> and <i>In Silico</i> Inhibition Mechanism of Glutathione Reductase by Resorcinol Derivatives: A Molecular Docking Study

Enzymes inhibition profiles and antibacterial activities of benzylidenemalononitrile derivatives

Temperature dependence of electrical parameters of the Cu/n-Si metal semiconductor Schottky structures

Novel hypervalent iodine catalyzed synthesis of α-sulfonoxy ketones: Biological activity and molecular docking studies

The synthesis, current transformer mechanism and structural properties of novel rhodanine-based Al<i>/Bis(Rh)-Ph/p-</i>Si and Al<i>/Bis(Rh)-TPE/p</i>-Si heterojunctions

Synthesis, NMR, X-ray crystallography and DFT studies of some regioisomers possessing imidazole heterocycles

Determination of L X-ray fluorescence cross-sections in the atomic range of elements 57 ≤<i>Z</i> ≤ 69 in an external magnetic field