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Two ionic oxo‐vanadate and dioxo‐molybdate complexes of dinitro‐aroylhydrazone derivative: Effective catalysts for epoxidation reactions, biological activity, ctDNA binding, density functional theory, andin silicoinvestigations
Integrated Pharmacophore, Docking, Machine Learning, and Molecular Dynamics Approach for the Discovery and Validation of LuxS Quorum‐Sensing Inhibitors to Combat Antibiotic Resistance
Identification of Anti‐Cancer Agents Targeting Aldo‐Keto Reductase (AKR) 1C3 Protein by Pharmacophore Modeling, Virtual Screening and Molecular Docking
Integration of network pharmacology, structure-based pharmacophore modeling, DFT, molecular docking, and molecular dynamics simulations to identify multi-target small molecule inhibitors against Alzheimer’s disease
Targeting the deSUMOylase Ulp2 in Candida glabrata for antifungal therapies: in silico identification of silymarin and honokiol as potential inhibitors
Pharmacophore modeling, molecular docking, and molecular dynamics studies to identify new 5-HT2AR antagonists with the potential for design of new atypical antipsychotics
Integrated use of ligand and structure-based virtual screening, molecular dynamics, free energy calculation and ADME prediction for the identification of potential PTP1B inhibitors
Probing the molecular mechanisms of α-synuclein inhibitors unveils promising natural candidates through machine-learning QSAR, pharmacophore modeling, and molecular dynamics simulations
Identification of novel potential cathepsin-B inhibitors through pharmacophore-based virtual screening, molecular docking, and dynamics simulation studies for the treatment of Alzheimer’s disease
An integrated computational strategy for profiling terpenoid for dual-target leads against Klebsiella pneumoniae penicillin-binding protein 3 and beta-lactamase
Validated virtual screening models for identifying allosteric inhibitors of ATP-citrate lyase: the role of docking scores and protein–ligand interaction similarity in hit selection
Free energy perturbation and machine learning-assisted identification of potential MAP3K8 hit molecules: a comprehensive structure- and ligand-based studies
A combined structure-based pharmacophore modeling and 3D-QSAR study on a series of N-heterocyclic scaffolds to screen novel antagonists as human DHFR inhibitors
Simulation for the behavior of new Fe(III) and Cr(III)-thiophenyl complexes towards DNA polymerase: synthesis, characterization, eukaryotic DNA and Hartree–Fock computation
Crystal structure, DFT studies, in silico evaluation of as a potential inhibitor against monkeypox virus, and ADMET properties of tetrachlorometallate salts of procaine
Identification of Diosmetin, Arbutin, and Phenyl Glucoside as Novel Inhibitors from Origanum majorana Targeting Human Cyclooxygenase-2 Enzyme: Insight from Virtual Screening, MD Simulation and Density Functional Theory
Computational insights into human UCP1 activation by wide virtual screening as new anti-obesity: a study utilizing molecular docking and molecular dynamics simulations
Design of pyrimidine-based scaffolds as potential anticancer agents for human DHFR: three-dimensional quantitative structure–activity relationship by docking derived grid-independent descriptors
Discovery of novel CaMK-II inhibitor for the possible mitigation of arrhythmia through pharmacophore modelling, virtual screening, molecular docking, and toxicity prediction
Virtual screening identified compounds that bind to cyclin dependent kinase 2 and prevent herpes simplex virus type 1 replication and reactivation in neurons
AncPhore: A versatile tool for anchor pharmacophore steered drug discovery with applications in discovery of new inhibitors targeting metallo-β-lactamases and indoleamine/tryptophan 2,3-dioxygenases
In search of novel inhibitors of anti-cancer drug target fibroblast growth factor receptors: Insights from virtual screening, molecular docking, and molecular dynamics
In silico analysis of novel Triacontafluoropentadec-1-ene as a sustainable replacement for dodecane in fisheries microplastics: Molecular docking, dynamics simulation and pharmacophore studies of acetylcholinesterase activity
Structure-based profiling of putative therapeutics against monkeypox virus VP39 using pharmacophore modelling and molecular dynamics simulation studies
Identification of natural inhibitors against CDK6 target using pharmacophore-based screening, molecular docking, molecular dynamic simulations, and quantitative electrostatic potential analysis maps: A comprehensive study
Molecular docking and molecular dynamic simulation studies to identify potential isoquinoline alkaloid derivatives against chorismate synthase of Listeria monocytogenes
Extra Virgin Olive Oil consumption from Mild Cognitive Impairment patients attenuates oxidative and nitrative stress reflecting on the reduction of the PARP levels and DNA damage
Unveiling the structural and electronic features of a hexamethylenetetramine complex of zinc 3-hydroxybenzoate: crystal structure, hirshfeld surface, DFT, and molecular docking studies
Syntheses, crystal structures, theoretical insights and DNA (1BNA) docking studies of 3-(3-oxo-1,3-dihydroisobenzofuran-1-yl)aminobenzoic acid and its metal complexes
Synthesis, crystal structure, and multifunctional characterization of a novel cadmium(II) complex with 1-(2-aminoethyl)piperazinium: structural, electronic, dielectric, and In Silico biological insights
Phytotoxicity of Anethum graveolens, Origanum majorana, Pelargonium graveolens, Satureja bachtiarica, Trachyspermum ammi, Zataria multiflora, and Ziziphora tenuior essential oils nanoemulsions as biological alternatives for weed control and design bioherbicide: in planta and in silico study
Transcriptomics analysis unveils the complex interplay between diabetes and hypertension in regulating renal cell carcinoma pathway followed by pancreatic metastasis
Unraveling the binding mechanism of an Oxovanadium(IV) – Curcumin complex on albumin, DNA and DNA gyrase by in vitro and in silico studies and evaluation of its hemocompatibility
Identification of potential Mycolyltransferase Ag85C inhibitors of Mycobacterium tuberculosis H37Rv via Virtual High Throughput Screening and Binding free energy studies
In silico discovery of food-derived phytochemicals against asialoglycoprotein receptor 1 for treatment of hypercholesterolemia: Pharmacophore modeling, molecular docking and molecular dynamics simulation approach
SilicoXplore: An integrated cloud platform coupling machine learning with physics-based modelling for end-to-end drug discovery, applied to the computational prioritisation of putative New Delhi metallo-β-lactamase-1 binders
Effect of oxy-vanadium (IV) and oxy-zirconium (IV) ions in O,N-bidentate arylhydrazone complexes on their catalytic and biological potentials that supported via computerized usages
Synthesis and characterization for pharmaceutical models from Co(II), Ni(II) and Cu(II)-thiophene complexes; apoptosis, various theoretical studies and pharmacophore modeling
Synthesis and structural elucidation for new pyrano thiazole complexes: Biological screening and effects on DNA through in-vitro and in-silico approaches
Optimization for synthesized quinoline-based Cr3+, VO2+, Zn2+ and Pd2+complexes: DNA interaction, biological assay and in-silico treatments for verification
Synthesis and elucidation of binuclear thiazole-based complexes from Co(II) and Cu(II) ions: Conductometry, cytotoxicity and computational implementations for various verifications
Novel isatin-based complexes of Mn(II) and Cu(II) ions: Characterization, homogeneous catalysts for sulfides oxidation, bioactivity screening and theoretical implementations via DFT and pharmacokinetic studies
Synthesis of new Cr(III) complexes derived from antipyrine-based ligands: Elucidation, conformation, cytotoxicity and genotoxicity via in-vitro and in-silico approaches
Computational profiling of terpenoids for putative dual-target leads against Staphylococcus aureus penicillin binding protein 2a and beta-lactamase: An integrated structure-activity-relationship-based study
Elucidation for coordination features of hydrazide ligand under influence of variable anions in bivalent transition metal salts; green synthesis, biological activity confirmed by in-silico approaches
Synthesis and characterization for new Mn(II) complexes; conductometry, DFT, antioxidant activity via enhancing superoxide dismutase enzymes that confirmed by in-silico and in-vitro ways
Synthesis and characterization of new thiazole-based Co(II) and Cu(II) complexes; therapeutic function of thiazole towards COVID-19 in comparing to current antivirals in treatment protocol
Structural inspection for novel Pd(II), VO(II), Zn(II) and Cr(III)- azomethine metal chelates: DNA interaction, biological screening and theoretical treatments
Inhibitors of Heptosyltransferase I to prevent heptose transfer against antibiotic resistance of E. coli: Energetics and stability analysis by DFT and molecular dynamics
Tailoring of some novel bis-hydrazone metal chelates, spectral based characterization and DFT calculations for pharmaceutical applications and in-silico treatments for verification
Pharmacoinformatics model based on the para-aminochalcone core to screening dual alpha-amylase/alpha-glucosidase and β-TC-6 inhibitors: Combining experimental and machine learning for diabetes drug discovery
Crystal Structure, Hirshfeld Surface Analysis, DFT Calculations, and Multi-Target Docking Study of a bis(homopiperazinium) tetrathiocyanatocobaltate(II) with Anti-Alzheimer Potential
Insight into the role of phytoalexin naringenin and phytohormone abscisic acid in defense against phytopathogens Phytophthora infestans and Magnaporthe oryzae: In vitro and in silico approaches
Synthesis and Characterization of New Mixed-Ligand Complexes; Density Functional Theory, Hirshfeld, and In Silico Assays Strengthen the Bioactivity Performed In Vitro
Repurposing Masitinib Mesylate as a Novel FOXM1 Inhibitor for the Treatment of Aggressive Solid Tumors: Preclinical Validation in Human Breast and Oral Cancer Cells and Organotypic Tumor Slice Culture
Exploring the Potentiality of Natural Products from Essential Oils as Inhibitors of Odorant-Binding Proteins: A Structure- and Ligand-Based Virtual Screening Approach To Find Novel Mosquito Repellents
Identification and biophysical characterization of potential phytochemical inhibitors of carboxyl/choline esterase from Helicoverpa armigera for advancing integrated pest management strategies
In silico exploration of anticancer plant phytochemicals for EGFR-targeted lung cancer therapy
showing the first 200 of 423
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