Browse studies, page 658

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In Silico Pharmacological Evaluation of Berry Polyphenols Targeting Monoamine Oxidase‐B in Parkinson's Disease ChemistrySelect, 2026
The Interaction Mechanism Between C14-Polyacetylene Compounds and the Rat TRPA1 Receptor: An In Silico Study International Journal of Molecular Sciences, 2024
In silico modelling of chelate stabilized tetrylene derivatives RSC Advances, 2024
(E)-3-(4-hydroxyphenyl)-1-(4-methoxyphenyl)prop–2-en-1-one: DFT/TD-DFT-based investigations with distinct solvents and in silico ADME profiling Indian journal of chemistry, 2024
In Silico Study of Metoclopramide as A Small Molecule of Dopamine D2 Receptor: a Quantum-Mechanical (QM) Based Molecular Docking Treatment Chemical Methodologies, 2019
In Silico Study of Interactions between the Methylene Blue Molecule and the (TiO2)20 Cluster by Means of DFT Calculations ACS Omega, 2024
In silico approach revealed the membrane receptor PHO36 as a new target for synthetic anticandidal peptides Future Microbiology, 2024
In silico prediction of annihilators for triplet–triplet annihilation upconversion via auxiliary-field quantum Monte Carlo Chemical Science, 2020
Reinforcement learning for in silico determination of adsorbate—substrate structures Journal of Computational Chemistry, 2024
In Silico Molecular Engineering of Dysprosocenium-Based Complexes to Decouple Spin Energy Levels from Molecular Vibrations Journal of Physical Chemistry Letters, 2019
In Silico Exploration of the Endocrine-Disrupting Potential of Phthalate Esters through Structural Interaction with the Human Androgen Receptor ACS Omega, 2025
Biological activities with in silico study of btde compound as inhibitors of mycobacterium tuberculosis protein-targets, adme and DFT calculations Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi B - Teorik Bilimler, 2025
In silico study of the sensing properties of C18, B9N9, and Al9N9 nanorings for diabetes monitoring via indole detection in exhaled breath Scientific Reports, 2025
In silico engineering of graphitic carbon nitride nanostructures through germanium mono-doping and codoping with transition metals (Ni, Pd, Pt) as sensors for diazinon organophosphorus pesticide pollutants BMC Chemistry, 2025
In-Silico Screening and Experimental Verification of Near-Infrared-Emissive Two-Boron-Doped Polycyclic Aromatic Hydrocarbons Angewandte Chemie, 2024
Role of Mineral Surfaces in Prebiotic Chemical Evolution. In Silico Quantum Mechanical Studies Life, 2019
Predicting in silico electron ionization mass spectra using quantum chemistry Journal of Cheminformatics, 2020
Development of Novel Metal-Thiosemicarbazone Complexes Targeting HT-116 Cell Line for Anti-Colon Cancer Using in Silico Methods 2025 2nd International Conference on Health Science and Technology (ICHST), 2025
Carbon nanocone oxide-mediated controlled interaction to increase Favipiravir's bioavailability: An extensive in silico research Comput. Biol. Chem., 2025
Exploration of piperazine-citral sulfonyl derivatives: antibacterial and in-silico studies against methicillin-resistant Staphylococcus aureus Archives of Microbiology, 2025
In Silico Bioprospection of Daniellia oliveri–Based Products as Quorum Sensing Modulators of Escherichia coli SdiA Biochemistry Research International, 2025
Structure, Quantum Chemical and In Silico Molecular Docking Analysis of some Di-Ortho-Substituted Halogenated Biphenyls Chemical & Pharmaceutical Research, 2022
Overreact, an in silico lab: Automative quantum chemical microkinetic simulations for complex chemical reactions Journal of Computational Chemistry, 2022
In-silico discovery of efficient second-generation drug derivatives with enhanced antihistamine potency and selectivity Comput. Biol. Chem., 2025
In Silico Optimization of Charge Separating Dyes for Solar Energy Conversion ChemSusChem, 2022
One-pot synthesis, NMR, quantum chemical approach, molecular docking studies, drug-likeness and in-silico ADMET prediction of novel 1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-(furan-2-yl)-4,5-diphenyl-1H-imidazole derivatives Journal of Molecular Structure, 2022
Quantum Chemical Tailoring of Donor–Acceptor Organic Nanomedicines for Nonlinear Optical Performance and Theragnostic Applications: Molecular Descriptors, In Silico, and Ab Initio Investigations International Journal of Molecular Sciences, 2026
Quantum chemical characterization and In Silico evaluation of Allicin and Trigonelline as EED inhibitors: A DFT, molecular docking, and ADMET study Bibechana, 2026
Investigation of the New Inhibitors by Sulfadiazine and Modified Derivatives of α-D-glucopyranoside for White Spot Syndrome Virus Disease of Shrimp by In Silico: Quantum Calculations, Molecular Docking, ADMET and Molecular Dynamics Study Molecules, 2022
Novel Thiosemicarbazone Quantum Dots in the Treatment of Alzheimer’s Disease Combining In Silico Models Using Fingerprints and Physicochemical Descriptors ACS Omega, 2023
Bactericidal Action and Industrial Dye Degradation of Graphene Oxide and Polyacrylic Acid-Doped SnO2 Quantum Dots: In Silico Molecular Docking Study ACS Omega, 2023
Polar solvation molecular dynamics, quantum reactivity (ELF, HOMO–LUMO, NBO) studies, spectroscopy (FT-IR, UV), and the antibiotic potential of carbazide derivative via in-silico molecular docking Zeitschrift fur physikalische Chemie (Munchen. 1991), 2024
Synthesis, characterization, in silico anti-ovarian cancer activity and quantum chemical calculations of 3-β-(2-(6-methoxynaphthalene-2yl)propionoxy)-stigmast-5-en Indian journal of chemistry, 2024
Structural and theoretical exploration of a multi-methoxy chalcone: Synthesis, quantum theory, electrostatics, molecular packing, DFT analysis, and in-silico anti-cancer evaluation Heliyon, 2024
Quantum chemical calculations on calcium oxalate and dolichin A and their binding efficacy to lactoferrin: An in silico study using DFT, molecular docking, and molecular dynamics simulations AIMS Biophysics, 2024
In silico study on graphene quantum dots modified with various functional groups inhibiting α‑synuclein dimerization Journal of Colloid and Interface Science, 2024
Quantum‐Mechanically Refined, Dynamics‐Coupled, and AI‐Augmented Elucidation of Epigenetic Inhibition: An In Silico Paradigm Targeting HDAC8 of Schistosoma mansoni Journal of Tropical Medicine, 2025
Evaluation of dihydropyranocoumarins as potent inhibitors against triple-negative breast cancer: An integrated of in silico, quantum & molecular modeling approaches PLoS ONE, 2025
On the In Silico Evaluation of the Emission Quantum Yield of Cyclometalated Ir(III) Complexes Inorganic Chemistry, 2025
In Silico Chemical Experiments in the Age of AI: From Quantum Chemistry to Machine Learning and Back Advances in Materials, 2024
AI-driven molecular diversification and ligand-based optimization of macitentan derivatives targeting VEGFR1 and endothelin signaling pathways PloS one, 2026
Acoustic Cavitation-Induced Unfolding and Solubilization of Velvet Antler Protein for Antioxidant Peptide Release: Substrate Modification Kinetics, Quantum Chemistry, and Keap1/Nrf2-Associated Cellular Responses Ultrasonics sonochemistry, 2026
Anti-obesity effects of secondary metabolites from Chrysosplenium flagelliferum: in vitro and in silico studies RSC advances, 2026
Penicillium chrysogenum originated chloro-diydropyridyl-oxopropanimidic acid derivative as a potent EPSP synthase-targeted bioherbicide against invasive weed species Scientific reports, 2025
In silico-driven protocol for hit-to-lead optimization: a case study on PDE9A inhibitors Journal of computer-aided molecular design, 2025
Deciphering the potential molecular network underlying nicotine- and its metabolite cotinine-induced myocardial infarction via network toxicology, molecular dynamics, and in vitro experimental validation Functional & integrative genomics, 2026
Photodynamic larvicidal activity of magnesium chlorophyllin and magnesium chlorophyllin zinc oxide nanocomposite against Spodoptera frugiperda with non-target safety assessment Scientific reports, 2026
A series of tert-butyl- and tert-butylthio-substituted phthalocyanine derivatives: biological activities, DFT calculations and molecular docking studies RSC advances, 2026
QSAR-Guided and Fragment-Based Drug Design of Monoterpenoid Inhibitors Targeting Ebola Virus Glycoprotein International journal of molecular sciences, 2026
[(Bromomethyl)phenyl]methyl-Conjugated Chalcone Derivatives as Potential Lung Cancer Inhibitors: Structure Modification, Molecular Docking, Molecular Dynamics and In Vitro Validation International journal of molecular sciences, 2026
Graphene and its modifications for enhanced adhesion in dental restoratives: a molecular docking and dynamics study Scientific reports, 2025
A 4-methyl-substituted durlobactam analogue as a potential class-D oxacillinase inhibitor in Acinetobacter baumannii-an in silico study Frontiers in bioinformatics, 2026
Computational elucidation of stomidazolone mediated inhibition of stomatal differentiation and its implication in plant developmental regulation PloS one, 2026
Pharmacokinetic, toxicological, and molecular interaction assessment of ginger-derived phenolics for SARS-CoV-2 main protease Inhibition Scientific reports, 2025
Two γ-Lactone Derivatives With Anti-Inflammatory Activities From a Mangrove Endophytic Fungus Alternaria sp. HN-17 Chemistry & biodiversity, 2026
Unravelling Rational Design of Molecularly Imprinted Polymer for Selective Mitragynine Isolation from Kratom: Quantum Mechanical, Molecular Dynamics, and Experimental Insights Molecules (Basel, Switzerland), 2026
Multimodal molecular mechanisms of octanoic acid (OA) against recurrent mastitis causing pathogens Applied microbiology and biotechnology, 2026
Pharmacokinetic, docking, and DFT analyses reveal Moringa oleifera phytochemicals as inhibitors of HIF-1α/VEGF/GLUT1 signaling pathway in breast cancer Scientific reports, 2025
In silico-driven identification of potent CDK9 inhibitors through bioisosteric replacement and multi-stage virtual screening Scientific reports, 2025
Phytochemical profiling of Vitex negundo seeds via UHPLC-QTOF-MS/MS analyses with antimicrobial evaluation and in silico targeting of DNA Gyrase B and Secreted Aspartic Proteinase 2 (SAP2) PloS one, 2026
Computational Simulation of the Bioactivity of Selected Compounds Derived From the Sapium and Salvias Genera as Anticancer Agents BioMed research international, 2026
Breaking the Myb-KIX Alliance: Structure-Guided Discovery of Biaryl Hydroxy-Naphthamides as Disruptors of the c-Myb-CBP/p300 KIX Protein-Protein Interaction Archiv der Pharmazie, 2026
Phytochemical Characterization of Tilia americana var. mexicana, Exploratory Study of MAO Molecular Docking and Evaluation of Behavior in Mice in a Reserpine-Induced Parkinson Model Molecules (Basel, Switzerland), 2026
Carboxyl Amidation of Chlorogenic Acid Improves Anti-Inflammatory Activity and Biosafety via Potent AKR1B1 Inhibition in LPS-Induced Macrophages Molecules (Basel, Switzerland), 2026
FM-3224: A potent triazolinone-based fungicide with broad-spectrum activity and computational support for putative dual-target binding Pest management science, 2026
Rational Design, Synthesis, Biological Evaluation, and In Silico Study of N-Cinnamamide/Benzamide-(4-(Substituted Phenyl)-6-(4-Cyclohexylphenyl)pyrimidin-2-Yl) Derivatives as EGFR Inhibitors Targeting EGFRWT, EGFRT790M, and EGFRL858R /T790M/C797S in NSCLC Chemical biology & drug design, 2026
Mechanistic Insights into the Antibacterial Activity of Self-Assembled Nickel(II)-Triethanolamine-Cinnamate Complexes ACS physical chemistry Au, 2026
Novel antioxidant peptides from chicken bone hydrolysate: Identification, structure-activity relationship and cytoprotective effects against oxidative stress in HaCaT cells Food chemistry: X, 2026
Structural and Biological Evidence for Acetylcholinesterase-Targeted Insecticidal Activity in Musca domestica: A 4.5 Å Distance Correlation From Novel Benzenesulfonamide Derivatives Molecular informatics, 2026
Ensemble Docking, MD, and MM/PBSA Identify Flavonoids as Putative Modulators of EFNB2/B3-Nipah Virus G Interaction International journal of molecular sciences, 2026
Antifungal Activity of Hedychium spicatum Essential Oil Against Candidemia-Causing Candida tropicalis and Candida parapsilosis: In Vitro Evaluation and Computational Identification of Cis-γ-Bisabolene as a Putative CYP51-Binding Constituent Chemistry & biodiversity, 2026
Computational Characterization of Ligand Recognition and Inhibition in a 1,4-Dioxane-Degrading Propane Monooxygenase Journal of chemical information and modeling, 2026
Structural and Functional Characterisation of a Metagenome-Derived CYP108D18 Reveals an Unusual Dioxygen-Bound State and Selective Hydrocarbon Hydroxylation Microbial biotechnology, 2026
Curcumin Delivery Systems: From Importance and Microencapsulation Techniques to Molecular Docking and Dynamics for Rational Formulation Design Topics in current chemistry (Cham), 2026
Valorization of Ficus carica Pruning Residues as Selective Botanical Insecticides: Optimized Furanocoumarin Extraction, Efficacy Against Neotropical Stink Bugs, and Mechanistic Insights via Molecular Docking Archives of insect biochemistry and physiology, 2026
AI-Powered Marine Drug Discovery: A Putative Dual c-Met/VEGFR2 Lead Candidate for Hepatocellular Carcinoma via Deep Learning and Multiscale Simulation Current issues in molecular biology, 2026
Binding interactions of Trametes villosa and Trametes lactinea laccases with 4-nonylphenol and its intermediates: molecular docking and molecular dynamics approaches Environmental science and pollution research international, 2026
From structural insight to molecule: Integrative molecular simulations identify candidate pyruvate kinase activators PloS one, 2026
Pinostrobin pentanoate as a selective estrogen receptor-α antagonist in breast cancer: integrated in silico and in vitro evaluation Research in pharmaceutical sciences, 2026
Cytotoxic and apoptotic effects of kaempferol 3-O-rhamnoside from Schima wallichii in HepG2 cells Scientific reports, 2026
Solvent-Free Mechanochemical Synthesis, Antispasmodic Activity, and Integrated In Silico Mechanistic Analysis of a Dapsone-Derived Phenylaminojuglone Biomolecules, 2026
In-silico identification and optimization of MMP-9 inhibitors for cerebral ischemia using structure based virtual screening, MD simulation, and binding free energy calculations PloS one, 2026
Periconoid A, a Novel Ergosterol Derivative from Periconia caespitosa, Exhibits a Mixed Anticancer Mechanism in Nasopharyngeal Carcinoma Accompanied by Inflammatory Pathway Enrichment Marine drugs, 2026
In silico evaluation of FDA-approved antivirals and corticosteroids against SARS-CoV-2 Scientific reports, 2026
New Chromene Derivatives as Promising VEGFR-2 Inhibitors: Experimental Cytotoxicity and Comprehensive Computational Characterization Archiv der Pharmazie, 2026
In Vitro Antioxidant Activity and Dual-Target Inhibitory Effects of Dipyridamole on α-Amylase and α-Glucosidase: Molecular Mechanisms and Molecular Dynamics Simulations Biomolecules, 2026
Between Chemical Simplicity and Biological Complexity: In Silico Profiling of Butyrolactones I and III as Potential Multi-Target Drug Candidates Current issues in molecular biology, 2026
In Silico and In Vitro Insights into the Pharmacological Potential of Pouzolzia zeylanica Molecules (Basel, Switzerland), 2026
Identification and In Silico Selection of Novel Antioxidant Peptides from Asian Swamp Eel Bone: Quantum Chemical Calculations, Molecular Docking, and Zebrafish Model Validation Antioxidants (Basel, Switzerland), 2026
In Vitro and In Silico Insights into the Antiproliferative Activity of Sesquiterpenes from Dittrichia viscosa (L.) Greuter International journal of molecular sciences, 2026
In-silico prediction of multi‑target mechanisms of Pinellia ternata phytochemicals in lung cancer: Evidence from a graph‑attention‑guided virtual screening and multi‑scale simulations PloS one, 2026
Quantum-mechanical insights into sodium alginate gelation and AI-driven discovery of synthetic biomimetic analogs Journal of computer-aided molecular design, 2026
A New Flavonoid Glycoside from the Stem Bark of Albizia saponaria: Isolation, Structural Elucidation, and In Silico Evaluation as a Potent α-Glucosidase Inhibitor Pharmaceuticals (Basel, Switzerland), 2026
Influence of ligand binding on structure and thermostability of human α1-acid glycoprotein Journal of molecular recognition : JMR, 2016
Effective interaction studies for inhibition of DNA ligase protein from Staphylococcus aureus Journal of receptor and signal transduction research, 2015
Quantum mechanical, spectroscopic and docking studies of 2-Amino-3-bromo-5-nitropyridine by Density Functional Method Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2017
Identification and validation of a novel anti-virulent that binds to pyoverdine and inhibits its function Virulence, 2020
Moving out of CF3 -Land: Synthesis, Receptor Affinity, and in silico Studies of NK1 Receptor Ligands Containing a Pentafluorosulfanyl (SF5 ) Group ChemMedChem, 2023
Different functional groups of carbon dots influence the formation of protein crowns and pepsin characteristic in vitro digestion Food chemistry, 2024
Conformation Search Across Multiple-Level Potential-Energy Surfaces (CSAMP): A Strategy for Accurate Prediction of Protein-Ligand Binding Structures Journal of chemical theory and computation, 2019