Pharmacokinetic and molecular docking studies of natural plant compounds of Hibiscus sabdariffa to design antihypertensive compounds targeting AT2R

Abstract

AT2R is one of the component of renin-angiotensin system (RAS) plays a role in mediating anti-proliferation, vasodilatation, cellular differentiation, and apoptosis. In the present study natural plant compound, delphinidin 3-O-β-sambubioside delphinidin-3-O-glucoside and cyanidin-3-sambubioside which are anthocyanins, members of the flavonoid group were exploited for controlling the action of AT2R as these are natural colorant found in Hibiscus and exhibit antihypertensive properties. All the selected compounds showed a good binding affinity with AT2R. Delphinidin 3-O-β-sambubioside, delphinidin-3-O-glucoside and cyanidin-3-sambubioside shows the binding affinity of -8.2 kcal/mol, -8.4 kcal/mol and -9.0 kcal/mol respectively with AT2R. Also, the physicochemical properties of these compounds were calculated computationally. The standard drug for AT2R, i.e., compound 21 (C21) shown a binding affinity of -9.1 kcal/mol which is almost similar to that of these compounds. Overall, this study provides a set of lead molecules that can be further explored through in vitro and in vivo experiments for the development of potential drugs against hypertension targeting AT2R.