Cytochrome P450 1A1: Molecular Modeling Guided Design and In Vitro Studies of Anticancer Compounds and CYP1A1-Biomembrane Interactions: My Ph.D. thesis project describes the molecular modeling and in vitro studies of the human drug metabolizing enzyme, cytochrome P450 1A1 (CYP1A1), the identification of novel anticancer compounds acting on CYP1A1 and the investigation of CYP1A1-biomembrane interactions. The role of CYP1A1 as an anticancer drug target and opportunities for CYP1A1‑mediated drug design was reviewed (Expert Opin. Drug Discov. 2012). This was the first review paper emphasizing the in silico strategies that can be applied to CYP1A1‑mediated anticancer drug design.

Based on the structure-based and ligand-based virtual screening protocol including metabolism based filter and MD simulations, a few potential anticancer compounds were identified and tested experimentally for their biological activity. These compounds have proven their potency against triple negative breast cancer cell lines. (Med. Chem. Res. 2013, Euro. J. Med. Chem. 2016). This was the first study which showed the importance of a metabolism based filter in a virtual screening protocol. These studies have provided important guidelines on the use of metabolism based filters to researchers working on CYP‑targeted drug design.