Potential Inhibitors of EGFR Tyrosine Kinase from <em>Scutellaria baicalensis</em>: A Cheminformatics and Molecular Docking Studies

Abstract

Epidermal Growth Factor Receptor (EGFR) tyrosine kinase is a cell surface receptor whose overexpression has been associated with different types of cancers including brain cancer (glioblastoma multiforme). The ability of the extract of Scutellaria baicalensis to inhibit the proliferation of malignant glioma cells have been reported. Thus, in this study we report the identification of 307 bioactive constituents responsible for the anti-glioblastoma multiforme effect from S. baicalensis using in silico studies such as molecular docking, binding free energy calculations, pharmacophore modelling, induced-fit docking, gene enrichment analysis, molecular dynamic simulations and AD-MET predictions. A total of 307 chemical constituents of S. baicalensis were screened and the top 10 scoring compounds indicated different binding affinities ranging from -9.010 to -6.427 kcal/mol towards the EGFR tyrosine kinase; Ganhuangenin, 5,7,2',5'-tetrahydroxyflavone, (2R)-2-(2,6-dihydroxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol, and tenaxin I possess higher binding affinities (-9.010 to -8.649 kcal/mol) compared to the standard ligand, erlotinib having -8.539 kcal/mol. The

Exploring Piperine as a Potential Treatment for Polycystic Ovarian Syndrome: Insights from In-silico Docking Studies

“…5a 31 . Four main types of protein-ligand interactions were identi ed: water bridges, hydrophobic interactions, ionic interactions, and hydrogen bonds 32 . Each of these interaction types exhibited speci c subtypes that could be further investigated using "Simulation Interactions Diagram.…”

“…Fig.5bpresents a timeline representation of contacts and interactions, including hydrophobic bonds, Water bridges, ionic bonds, and bonds of hydrogen32 . The panel of theSimulation Interactions Diagram displays normalized, stacked bar charts along the trajectory, indicating that various protein residues formed interactions with the ligand (piperine) during the MD simulation's 100 ns duration.…”