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Synthesis, characterization, and biological screening of metal complexes of novel sulfonamide derivatives: Experimental and theoretical analysis of sulfonamide crystal
Nano-synthesis, Biological Efficiency and DNA Binding Affinity of New Homo-binuclear Metal Complexes with Sulfa Azo Dye Based Ligand for Further Pharmaceutical Applications
Theoretical analysis of frontier orbitals, electronic transitions, and global reactivity descriptors of M(CO)4L2 type metal carbonyl complexes: a DFT/TDDFT study
Oxovanadium(IV) complexes of medicinal relevance: Synthesis, characterization, and 3D-molecular modeling and analysis of some oxovanadium(IV) complexes in O,N-donor coordination matrix of sulfa drug Schiff bases derived from a 2-pyrazolin-5-one derivative
Synthesis, antitumor activity and molecular docking study of novel Sulfonamide-Schiff's bases, thiazolidinones, benzothiazinones and their C-nucleoside derivatives
A comparative analyses of bioactive Cu(II) complexes using Hirshfeld surface and density functional theory (DFT) methods: DNA binding studies, cleavage and antibiofilm activities
Synthesis, structural characterization and biological activities of metal(II) complexes with Schiff bases derived from 5-bromosalicylaldehyde: Ru(II) complexes transfer hydrogenation
New cyrhetrenyl and ferrocenyl sulfonamides: Synthesis, characterization, X-ray crystallography, theoretical study and anti- Mycobacterium tuberculosis activity
Synthesis and characterization of new unsymmetrical Schiff base Zn (II) and Co (II) complexes and study of their interactions with bovin serum albumin and DNA by spectroscopic techniques
Quantum chemical insight into molecular structure, NBO analysis of the hydrogen-bonded interactions, spectroscopic (FT–IR, FT–Raman), drug likeness and molecular docking of the novel anti COVID-19 molecule 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide - dimer
A Series of Zn(II) Terpyridine-Based Nitrate Complexes as Two-Photon Fluorescent Probe for Identifying Apoptotic and Living Cells via Subcellular Immigration
Green and Mechanochemical One-Pot Multicomponent Synthesis of Bioactive 2-amino-4 H -benzo[ b ]pyrans via Highly Efficient Amine-Functionalized SiO2@Fe3O4 Nanoparticles
Analytic gradient for the QM/MM-Ewald method using charges derived from the electrostatic potential: Theory, implementation, and application to ab initio molecular dynamics simulation of the aqueous electron
Microwave Assisted Synthesis, Structural Characterization, Thermal Analysis and Antibacterial Studies of Fe(III), Ni(II) and Cu(II) Complexes of Sulfanilamide
Inhibition of human carbonic anhydrase isozymes I, II, IX and XII with a new series of sulfonamides incorporating aroylhydrazone-, [1,2,4]triazolo[3,4-b][1,3,4]thiadiazinyl- or 2-(cyanophenylmethylene)-1,3,4-thiadiazol-3(2H)-yl moieties
Organotellurium(Iv) Complexes Derived from Thiophene Based Schiff Base 5-Methyl-2-Thiophene Carboxaldehyde: Synthesis, Spectral Characterization, Potent Bioactivities Supported by Molecular Docking, Dft Studies and Admet Prediction
Ni(II) and Cu(II) Complexes With a Tridentate (O,N,O) Azo Dye Antipyrine‐Based Ligand: Synthesis, Spectral Characterization, Cytotoxicity, and In Silico Approaches
Synthesis, Characterization and Biological Properties of Mn (II) and Cu (II) Complexes with Sulfonamide and Imidazole Derivatives: Genotoxicity, ADME Profile, and Molecular Docking Studies**
Integrated computational evaluation of flavonoids from Artemisia campestris L. as FLT3 inhibitors: molecular docking, dynamics, ADMET, DFT, and topological (ELF, LOL) insights
Exploring and targeting potential druggable antimicrobial resistance targets ArgS, SecY, and MurA in Staphylococcus sciuri with TCM inhibitors through a subtractive genomics strategy
Synthesis of Novel [{(2-Amino-5-Nitro-N-[(E)-Thiophen-2-yl-Methylidene]Aniline-κ3N1:N4:S)(Sulphato-κ2O1:O3)}Zinc(II)] Complex with Physico-Chemical and Biological Perspective Exploration: A Combined Experimental and Computational Studies
Azomethine-clubbed thiazoles as human tissue non-specific alkaline phosphatase (h-TNAP) and intestinal alkaline phosphatase (h-IAP) Inhibitors: kinetics and molecular docking studies
Creating intense and refined NLO responses by utilizing dual donor structural designs in A-π-D-π-D-π-A type organic switches: computed device parameters
Simulation for the behavior of new Fe(III) and Cr(III)-thiophenyl complexes towards DNA polymerase: synthesis, characterization, eukaryotic DNA and Hartree–Fock computation
Beyond silver sulfadiazine: A dive into more than 50 years of research and development on metal complexes of sulfonamides in medicinal inorganic chemistry
Designing of some novel Pd(II), Ni(II) and Fe(III) complexes: Synthesis, structural elucidation, biomedical applications, DFT and docking approaches against Covid-19
Organotellurium(IV) complexes derived from thiophene based Schiff base 5-methyl-2-thiophene carboxaldehyde: Synthesis, spectral characterization, thermal analysis potent antimicrobial and antioxidant activities supported by molecular docking, DFT studies and ADMET prediction
Facile synthesis and characterization of two new Pd(II) cocrystal complexes based on multifunctional quinoxaline ligands: X-ray crystallography, quantum chemical studies, molecular docking and biological profile
Synthesis, spectral characterization, electrochemical studies of pesticide and biological evaluation of transition metal complexes of azo dye derived from substituted phenyl pyrazole
Synthesis, characterization, molecular docking and network pharmacology of bioactive metallic sulfonamide-isatin ligands against promising drug targets
A combined spectroscopic and quantum chemical approach to study the molecular interaction between anti-inflammatory drug Hydrocortisone and amino acid l-Phenylalanine
Synthesis, characterization of 4-{[(E)-{2-hydroxy-3-[(Z)-1,3-thiazol-2-yldiazeneyl]napthalen-1-yl}methylidene]amino}benzoic acid and its transition metal complexes; biopharmaceutical activities and electrochemical detection of ciplactin
Design, synthesis and antibacterial activity of new Isatin-based Schiff base derivatives: Molecular docking, POM analysis, in silico pharmacokinetics and identification of antitumor pharmacophore sites
Synthesis, characterization, biological activity, and modelling protein docking of divalent, trivalent, and tetravalent metal ion complexes of new azo dye ligand (N,N,O) derived from benzimidazole
Investigating the impact of substitution and metal type on the structural, morphological, thermal, and optical properties of newly substituted Schiff base g-C3N4 derivatives
Electronic structure, global reactivity descriptors and nonlinear optical properties of glycine interacted with ZnO, MgO and CaO for bacterial detection
Enriching the compositional tailoring of NLO responsive dyes with diversity oriented electron acceptors as visible light harvesters: a DFT/TD-DFT approach
Synthesis, Spectral Characterizations and Pharmacological Assay Supported by DFT Studies, Molecular Docking and ADMET Studies of Organotellurium(IV) Complexes Derived from Bidentate Schiff Base of 5-Methyl-2-Thiophene Carboxaldehyde
Experimental and theoretical quantum chemical studies of 2-(2-acetamidophenyl)-2-oxo-N-(pyridin-2-ylmethyl)acetamide and its copper(II) complex: molecular docking simulation of the designed coordinated ligand with insulin-like growth factor-1 receptor (IGF-1R)
SYNTHESIS, SPECTRAL STUDY OF NOVEL 4-[(E)-(2-NITROPHENYL)DIAZENYL]-1,3-THIAZOL-AMINE (NTA/C9H7N5O2S) AND ITS COORDINATED METAL [CO(NTA)2.(H2O)2] AND [NI(NTA)2.(H2O)2] COMPLEXES; ANTIOXIDANT ACTIVITY STUDY
Synthesis, characterization, and DFT study of a Pd(II) Schiff base complex: Exploration of its catalytic efficacy in the Suzuki cross-coupling reaction and its antibacterial activity
A novel chiral HPLC and LC-MS/MS method development for the triazole antifungal compound
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