Structure based virtual screening of anticanerous polyphenolic phytocompounds against G-protein coupled receptor and identification of potent antagonist ligand(s) through molecular docking

Abstract

Design of potential drug-like candidates for cancer is of interest in recent years. We used 60 compounds which are known to have the potential to down regulate Nuclear Factor kappaB (NFκB) for this study. The compounds were assessed for Lipinski's RO5 and ADMET properties. Allixin, anethole, capsaicin, linearol and syringic acid satisfied both Lipinski's RO5 and ADMET properties. These compounds showed strong molecular interaction with receptor GPCR55 indicating they have ability to block GPCR55. Thus, their role in anticellular proliferation and induction of apoptosis is implied.

Keywords: ADMET properties; Cancer; GPCR55; Lipinski's RO5; NFκB; anticellular proliferation; apoptosis; polyphenolic phytocompounds.

Figure 1

Drug-Receptor interaction. The docked complexes are (A) allixin; (B) anethole; (C) capsaicin; (D) linearol; (E) syringic acid; (F) Zoladex (Reference drug) with G-protein coupled receptor 55.