Exploring novel endothelin receptor blocker as anti-hypertensive agents identified from a natural drugs library using induced fit docking and biological assay

For millions of years, nature has provided many potent drugs for complicated diseases. Natural products have exhibited paramount sources of novel drugs and have gained a dominant role in drug design and discovery. Dual endothelin receptor blockers are established as novel anti-hypertensive agents in recent years. Therefore, an attempt has been made to discover molecules from different plant active chemical constituents against anti-hypertensive target. To discover the definite antihypertensive sources from natural products, in silico induced fit docking and virtual screening were implemented to obtain potential compounds, which were further identified by biological screening to check the efficiency of identified compounds with bosentan. Out of all compounds, bacoside A had a good affinity towards (Docking score; 10.7 kcal/mol) the antagonism of endothelin receptor. The docking affinity was also confirmed through biological assay. The bacoside A showed more inhibition of endothelin receptors as compared to bosentan. Therefore, our computational study suggested that bacoside A as a lead compound for further exploring more potent compounds as endothelin receptor blockers.