In silico Molecular Docking and Pharmacokinetic Study of Selected Phytochemicals With Estrogen and Progesterone Receptors as Anticancer Agent for Breast Cancer

Abstract

Molecular docking and pharmacokinetic study were performed on 20 selectedphytochemicals with estrogen and progesterone receptors and it was found that all thephytochemicals has strong binding energy and high number of interactions when docked withestrogen and progesterone receptors, Gabridin has the highest binding energy of -10.3 kcal/moland 12 numbers of various interactions when docked with estrogen receptor, while Quercetin hasthe highest binding energy of -9.6 kcal/mol and about 14 numbers of various interactions whendocked with progesterone receptor. Pharmacokinetic study carried out revealed that all the leadingcompounds (Gabridin and Quercetin) are in agreement with Lipinski rule of five without violatingany of the conditions of bioavailability, this has shown that they will be readily bioavailable. Withthe high binding affinity of these compounds and good pharmacokinetic parameters, most of thephytochemicals used in this study can be used in designing a highly effective and readilybioavailable anti breast cancer drug.