The molecular docking results showed that the main chemical components of YQHXTLF have a stable binding activity to the core pivotal targets. Conclusion. YQHXTLF may act on TP53, MAPK1, JUN, and STAT3 to regulate inflammatory response, apoptosis, or proliferation as a molecular mechanism for ...
The molecular docking results showed that curcumin had a strong affinity for AKT1, TNF, STAT3, and EGFR, with low RMSD values indicating reliable results. The minimum binding energies and RMSD values are listed in Table 3. Additionally, curcumin interacted with specific residues by forming hydrogen...
Molecular docking is a computational technique that predicts the binding affinity of ligands to receptor proteins. Although it has potential uses in nutraceutical research, it has developed into a formidable tool for drug development. Bioactive substances called nutraceuticals are present in food sources ...
Molecular docking is a computational technique that predicts the binding affinity of ligands to receptor proteins. Although it has potential uses in nutraceutical research, it has developed into a formidable tool for drug development. Bioactive substances called nutraceuticals are present in food sources ...
The enrichment analysis and molecular docking results were integrated to predict the possible molecular mechanisms of RES treatment in OSCC; western blot was used to determine the effect of resveratrol at different concentrations (50, 100) μmol/L on the expression of Src tyrosine kinase (SRC), ...
In the present study, we have screened the binding potential of quercetin with parallel, anti-parallel and mixed conformations of telomeric G-quadruplexes, cancer protoncogenes and RNA G-quadruplex using molecular docking approach. Our results suggest that the quercetin mainly binds with grooves of ...
By inspecting the molecular docking results, cyanidin-3-arabinoside exhibits the highest binding affinity with COVID-19 virus Mpro (PDB: 6lu7), and spike glycoprotein (PDB: 6lzg) with binding energies of −7.52, and −5.55 kcal/mol, respectively. The interaction of the ligand with ...
The results indicate that Rifampicin could be a good inhibitor for testingin vitroandin vivoagainstM. perniciosa. 展开 关键词: Moniliophthora perniciosa RNA polymerase Rifampicin Docking MM/PBSA DOI: 10.1186/1742-4682-10-15 被引量: 2 年份: 2013 ...
(a competitive inhibitor of HMGCR) and found that PB shows stronger cytotoxicity than lovastatin in A-375 and SK-MEL-5 cells (Supplementary Fig.3), which is consistent with the molecular docking results, showing that PB has stronger binding to HMGCR than lovastatin (Fig.5c). These results ...
Molecular docking was performed to detect the binding between the main active ingredients and hub targets. Collagen-induced arthritis rats were used to validate the hub targets of CO against RA. Results Network pharmacological topology analysis showed that caffeine, 2,4-dichloro-5-methoxy-3-...