A New Anticancer Semisynthetic Theobromine Derivative Targeting EGFR Protein: CADDD Study.

ABSTRACT: A new lead compound has been designed as an antiangiogenic EGFR inhibitor that has the pharmacophoric characteristics to bind with the catalytic pocket of EGFR protein. The designed lead compound is a (para-chloro)acetamide derivative of the alkaloid, theobromine, (T-1-PCPA). At first, we started with deep density functional theory (DFT) calculations for T-1-PCPA to confirm and optimize its 3D structure. Additionally, the DFT studies identified the electrostatic potential, global reactive indices and total density of states expecting a high level of reactivity for T-1-PCPA. Secondly, the affinity of T-1-PCPA to bind and inhibit the EGFR protein was studied and confirmed through detailed structure-based computational studies including the molecular docking agains

SUBMITTER: Eissa IH 

PROVIDER: S-EPMC9867533 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature