IN-SILICO MOLECULAR DOCKING AND ADMET PROFILING OF SELECTED PHENOLIC COMPOUNDS AS POTENTIAL TYROSINE KINASE INHIBITOR
*Aman Kumar, Amarjit Kumar Yadav, Devendra Kumar Yadav, Jitendra Kumar, Rohit Mandal
Tyrosine kinases are really important in how cells signal inside, controlling stuff like growth and when cells die, and when they go wrong, it leads to cancer getting worse. I think targeting them makes sense for new cancer drugs. This study looked at some phenolic compounds to see how they bind to a tyrosine kinase enzyme and what their drug properties might be, all done on a computer. We used software like ChemDraw and ChemSketch to get the ligand structures ready. Then docked them to the protein from PDB ID 3ERT with PyRx and AutoDock. For the interactions between protein and ligand, it was BIOVIA Discovery Studio and this tool called PLIP. SwissADME helped predict if theyd work as drugs, like ADMET stuff. Out of the compounds screened, chlorogenic acid stood out with the best binding, at negative 6.1 kcal per mol. It made stable bonds with active site residues, hydrogen ones, hydrophobic, and even pi pi stacking. That seems pretty solid. The ADMET results showed okay pharmacokinetics, and it followed Lipinskis Rule of Five. So chlorogenic acid could be a good starting point, maybe test it for real as a tyrosine kinase blocker in cancer treatment. Im not totally sure about the next steps, but it feels promising. The whole in silico approach helped narrow it down without lab work yet.
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