Résultats de la recherche - molecular docking
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Molecular Docking: Methodological Approaches of Risk Assessment
Publié 2023-05-01Sujets: “…molecular docking…”Introduction. Computational chemistry methods and, particularly, the noncovalent molecular docking are increasingly implemented into the practice of drug development. Previously, a risk management of potential biases did not applied for this relatively young research instrument.Aim. The study object...
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Studying molecular interactions of synthetic glucocorticoids with TRPM8 by molecular docking
Publié 2025-01-01Sujets: Accéder au texte intégralAim. To carry out in silico screening of interactions of synthetic glucocorticoids with TRPM8.Materials and methods. Information on the structure of the ligands was obtained from the PubChem chemical database in sdf format. The TRPM8 protein model was downloaded from the AlphaFold Protein Structure...
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Synthesis, biological evaluation, and molecular docking of benzhydrazide derivatives
Publié 2025-06-01“…Furthermore, the molecular docking results will be validated through in vitro experiments to confirm the dual inhibitory potential of ohbh10 against MAO-B and AChE.…”In the pursuit of discovering and developing compounds with antioxidant and other biological activities, we designed, synthesized, and evaluated 10 hydrazide-hydrazone derivatives of 4-hydroxybenzohydrazide (ohbh1-10) as potential antioxidants. The compounds were synthesized using a Milestone FlexiW...
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In Silico molecular docking and molecular dynamic simulation of transferrin coated Phenytoin loaded SLNs with molecular targets of epilepsy.
Publié 2025-01-01“…Eight receptors against Phenytoin molecules showed binding interactions during molecular docking but the top four i.e. Bcl-2, BDNF, IL-1β and Caspase showed high binding affinities with docking score of 7.8 kcal/mol, 7.7. kcal/mol. 7.4 kcal/mol and 7.1 kcal/mol respectively. …”Epilepsy is a chronic neurological disorder characterized by recurrent seizures, affecting millions of people worldwide. Phenytoin is a widely used antiepileptic drug, but its therapeutic efficacy is limited by poor brain penetration and undesirable side effects. We have investigated the drug agains...
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Drug design of an anticancer drug: QSAR modeling, and molecular docking
Publié 2025-09-01“…QSAR modeling of these compounds was conducted using MATLAB coding (MLR method). Subsequently, molecular docking was performed to study the interactions of the drug targets and identify the best drug candidate. …”Leukemia is a type of cancer that has been treated using a variety of methods. The most effective treatment involves irreversible electroporation has been combined with drug delivery through reversible electroporation. Therefore, current research has been focused on finding the most effective drug a...
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Molecular Docking Study: Application to the Epidermal Growth Factor Receptor
Publié 2024-11-01Sujets: “…molecular docking…”With the development of computer tools over the past 20 years, molecular modeling, and more precisely molecular docking (molecular docking), has very quickly entered the field of pharmaceutical research. Our work consists of studying the inhibition of the enzyme EGFR (1M17) involved in cancer with d...
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Uncovering the molecular targets of phytocannabinoids: mechanistic insights from inverse molecular docking fingerprint approaches
Publié 2025-06-01Sujets: Accéder au texte intégralIntroductionAmong diverse chemical profile of Cannabis sativa L., over 100 phytocannabinoids have been identified. The major cannabinoids Δ-9-THC and CBD are well-studied, with approved palliative and therapeutic applications such as appetite stimulation, antiemetic therapy, pain management and epil...
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Dietary supplements for prevention of Alzheimer’s disease: In vivo and in silico molecular docking studies
Publié 2025-02-01Sujets: Accéder au texte intégralObjective(s): Alzheimer’s disease (AD) is one of the most common neurodegenerative diseases in people over 65. The present research aimed to investigate the potential of different dietary supplements (DS) in preventing AD in an experimental animal model and in silico study.Materials and Methods: Thr...
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Interaction of hydroxyapatite and chitosan with gentamicin and their antimicrobial activities: DFT and molecular docking approach
Publié 2025-08-01“…Two theoretical approaches were employed: density functional theory using the B3LYP functional (Becke’s three-parameter hybrid functional combined with the LYP correlation functional) and the 3-21G basis set, as well as a molecular docking study using the MOE software (version 2015). …”Motivated by the potential use of hydroxyapatite and chitosan as drug delivery systems for the antibiotic gentamicin in the coating of metal implants, a theoretical study was conducted to investigate the interaction mechanisms among these three compounds, assess the stability of the resulting coati...
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Application of Numerical Optimization Methods to Perform Molecular Docking on Graphics Processing Units
Publié 2014-10-01Sujets: Accéder au texte intégralAn analysis of numerical optimization methods for solving a problem of molecular docking has been performed. Some additional requirements for optimization methods according to GPU architecture features were specified. A promising method for implementation on GPU was selected. Its implementation was...
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The potential mechanism of Huangqin for treatment of systemic lupus erythematosus based on network pharmacology, molecular docking and molecular dynamics simulation
Publié 2025-06-01Sujets: Accéder au texte intégralBackground Systemic lupus erythematosus (SLE) is an autoimmune disease that cannot be cured at present. The primary treatment strategies for SLE include glucocorticoids, immunosuppressants, antimalarial drugs, and biologics. There is an urgent need for milder and more effective treatment methods. Th...
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Understanding molecular level properties of N(n-butyl)-N′-[p-chlorophenoxy) acetyl]urea by density functional, molecular docking and molecular dynamics computations
Publié 2025-07-01Sujets: Accéder au texte intégralGeometry optimization was made for N-(n-butyl)-N′-[(p-chlorophenoxy) acetyl] Urea (BPCAU), employing DFT/B3LYP/6–311++G(d,p) level of theory. The computations revealed the presence of intra-molecular hydrogen bond. Same level of theory was used to obtain equilibrium structure parameters, valence for...
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Molecular Docking Study of Heterocyclic Compounds for Antifungal Activity Against Granulomatous Amoebic Encephalitis
Publié 2024-11-01Accéder au texte intégralOur study identified seven unique heterocyclic compounds: 2-(m Tolylthio) Chalcone, chitosan oligosaccharide, and 2-hydroxy chalcone. Six-chloropyridine, 4-naphthoquinone, Thiobenzimidazole, 2-thiobenzoxazole, 6-carboxylic acid ethyl ester, and Anthrimide are probable choices that may be found...
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APPLICATION OF REVERSE MOLECULAR DOCKING FOR THE IDENTIFICATION OF PROTEIN TARGETS OF S-ETHYLTHIOSULFANYLATE INVOLVED IN BIOSURFACTANT BIOSYNTHESIS
Publié 2025-06-01Sujets: Accéder au texte intégralAim. The study is focused on determining the effect of the ligand S-ethylthiosulfanylate on protein targets involved in the synthesis of biosurfactants and evaluating their potential interaction. Materials and Methods. A reverse docking approach was employed to investigate the interaction of a si...
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Texture, Nutrition, and Flavor of Different Freshwater Fish Muscles: Comparative Study and Molecular Docking
Publié 2025-06-01Sujets: Accéder au texte intégral<i>Cyprinus carpio</i>, <i>Parabramis pekinensis</i>, <i>Aristichthys nobilis</i>, and <i>Lateolabrax maculatus</i> were systematically evaluated as crucial components of Chinese aquaculture with substantial market demand. Texture profile analysis (TPA...
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Molecular Docking, Synthesis and Evaluation for Antioxidant and Antibacterial Activity of New Oxazepane and Benzoxazepine Derivatives
Publié 2024-07-01“… In the field of molecular simulations, molecular docking is a method that can determine the optimal and preferred orientation of a certain molecule related to another when they are coupled to create a stable complex. …”In the field of molecular simulations, molecular docking is a method that can determine the optimal and preferred orientation of a certain molecule related to another when they are coupled to create a stable complex. The strength of the association, or binding affinity, between two molecules can be...
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Synthesis, Characterization, Biological Activity, and Molecular Docking Study of Some New Sulfamethoxazole Derivatives.
Publié 2024-11-01Sujets: “…Bacteria, Insilico, Mannich bases, Molecular docking, Sulfamethoxazole.…”In this paper, new Sulfamethoxazole derivatives were studied in order to improve the treatment efficiency of this medicinal compound. Six compounds of Schiff bases were prepared via an intermediate reaction of Mannich bases. Two derivatives of thiadiazine heterocyclic compound were prepared as well...
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Synthesis, Molecular Docking and Biological Evaluation of A-Ring-Carborane-Vitamin D Analogues
Publié 2025-06-01Accéder au texte intégralThe active form of vitamin D<sub>3</sub>, 1α,25-dihydroxyvitamin D<sub>3</sub> (1,25D<sub>3</sub>), regulates a number of physiological and pathological processes, including cell proliferation and differentiation. Thousands of analogues of 1,25D<sub>3</su...
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Pairwise Performance Comparison of Docking Scoring Functions: Computational Approach Using InterCriteria Analysis
Publié 2025-06-01Sujets: Accéder au texte intégralScoring functions are key elements in docking protocols as they approximate the binding affinity of a ligand (usually a small bioactive molecule) by calculating its interaction energy with a biomacromolecule (usually a protein). In this study, we present a pairwise comparison of scoring functions ap...
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Integrating Molecular Dynamics, Molecular Docking, and Machine Learning for Predicting SARS-CoV-2 Papain-like Protease Binders
Publié 2025-07-01Sujets: Accéder au texte intégralCoronavirus disease 2019 (COVID-19) produced devastating health and economic impacts worldwide. While progress has been made in vaccine development, effective antiviral treatments remain limited, particularly those targeting the papain-like protease (PLpro) of SARS-CoV-2. PLpro plays a key role in v...
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