Article
New Anticancer Theobromine Derivative Targeting EGFRWT and EGFRT790M: Design, Semi-Synthesis, In Silico, and In Vitro Anticancer Studies.
Molecules (Basel, Switzerland) - 9 Sept 2022
Elkaeed Eslam B, Yousef Reda G, Elkady Hazem, Alsfouk Aisha A, Husein Dalal Z, Ibrahim Ibrahim M, Metwaly Ahmed M, Eissa Ibrahim H
Abstract excerpt
Based on the pharmacophoric features of EGFR inhibitors, a new semisynthetic theobromine-derived compound was designed to interact with the catalytic pocket of EGFR. Molecular docking against wild (EGFRWT; PDB: 4HJO) and mutant (EGFRT790M; PDB: 3W2O) types of EGFR-TK indicated that the designed theobromine derivative had the potential to bind to that pocket as an antiangiogenic inhibitor. The MD and MM-GBSA...
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