STRUCTURE BASED DOCKING STUDIES TOWARDS EXPLORING POTENTIAL ANGIOTENSIN-I RECEPTOR BLOCKERS OF SELECTED ALANGIUM SALVIFOLIUM PHYTOCHEMICALS AGAINST PROTECTIVE VASCULAR REMODELING

ACE is an important drug target in the treatment of vesicular diseses. ACE is primarily known for its ability to cleave Angiotensin -I to the vasoactive octa peptide Angiotensin-II, but is also able to cleave a number of other substrates including the vasodilator a physiological modulator of hematopoiesis. In present study virtual screening of Alangium salvifolium phytocompounds act as Angiotensin-I inhibitor and assess its molecular basis of inhibition. The present research computationally emphases to Angiotensin-I protein receptor with four Alangium phytocompounds, using molecular docking and simulation studies. From the results showed the interactions be?tween 4YAY (Angiotensin-I) receptor protein with A. salvifolium phytocompounds, a alangum1(Alangium-1(4(benzoyloxy)methyl-2hydroxyphenoxy tetrahydorxy hexoxone 1,2,3,4,5, pentaium ) showed the best glide docking XP score -8.5 kcal/mol binding energy value with best fit simulation study .. Based on the result, the Alangium-1 and target were run on MD simulations stable at 10 ns. Finally, this study concludes the Alangium-1 is a more suitable drug for vesicular remodeling by blocking Angiotensin signaling cascade.