Molecular Docking, Drug Likeness, and ADMET Analyses of Passiflora Compounds as P-Glycoprotein (P-gp) Inhibitor for the Treatment of Cancer

Abstract

Cancer disease leads to deaths worldwide. Anti-cancer drugs have a high prevalence of side effects and cause multidrug resistance (MDR) that remains a significant barrier to major cancer therapy. To date, chemical and herbal substances have been analyzed for their MDR modulatory activity. However, research on new and safe molecules has been continued to overcome MDR in cancer. The plant compounds can be an effective inhibitor for successful cancer therapy. Recently, computational models have gained importance to discover new inhibitors. In the present study, we aimed to explore the various compounds of Passiflora species as P-gp inhibitor. P-gp protein was docked with the active substrate and inhibitor, respectively, including tamoxifen and verapamil. Besides, 3D structure of P-gp was docked with 11 compounds (luteolin, beta amyrin, beta-sitosterol, chimaphilin, chrysin, edulan I and II, apigenin, oleanolic acid, stigmasterol, hydroxyflavone) of plant origin using AutoDock4.2 program. Furthermore, the compounds were analyzed for ADMET and drug likeness properties of compounds determined as Lipinski, Veber, and Ghose’s rules (http://www.swissadme.ch/). As obtained molecular docking analysis results, luteolin, chrysin, hydroxyflavone, and apigenin may be a candidate for being P-gp inhibitor. Hence, it may be of attention to consider these compounds for further in vitro and in vivo evaluation. © 2020, Springer Nature Switzerland AG.