New Anticancer Theobromine Derivative Targeting EGFR^WT and EGFR^T790M: Design, Semi-Synthesis, In Silico, and In Vitro Anticancer Studies

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 (EGFR^WT; PDB: 4HJO) and mutant (EGFR^T790M; PDB: 3W2O) types of EGFR-TK indicated...

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Egile Nagusiak:	Eslam B. Elkaeed, Reda G. Yousef, Hazem Elkady, Aisha A. Alsfouk, Dalal Z. Husein, Ibrahim M. Ibrahim, Ahmed M. Metwaly, Ibrahim H. Eissa
Formatua:	Artigo
Hizkuntza:	Inglês
Argitaratua:	MDPI AG 2022-09-01
Saila:	Molecules
Gaiak:	anticancer theobromine derivative semi-synthesis EGFR Molecular docking MD simulations
Sarrera elektronikoa:	https://www.mdpi.com/1420-3049/27/18/5859
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