MOLECULAR DOCKING STUDIES OF PHYTOCONSTITUENTS ISOLATED FROM POLYGONUM GLABRUM AND BUDDLEJA ASIATICA

Abstract

In the modern age of substantial development, cardiovascular disease has emerged as the leading cause of death in most parts of India. Polygonum glabrum and Buddleja asiatica are evergreen shrubs found widely in India. Phytoconstituents such as 3, 5, 7-trihydroxy-2-(3, 4, 5- trihydroxyphenyl) - 4 H-chromen – 4 - one; 2, 3,7 , 8 tetrahydroxy chromeno [5, 4, 3-cde] chromene-5, 10-dione; (1R, 3aR, 5aR, 5bR, 7aR, 9S, 11aR, 11bR, 13aR, 13bR)- 3a, 5a, 5b, 8, 8, 11a-hexamethyl-1-prop-1-en-2-yl-1, 2, 3, 4, 5, 6,7 ,7a, 9, 10, 11, 11b, 12, 13, 13a, 13b –hexadecahydrocyclopenta [a] chrysen-9-ol; and 5, 7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one were isolated from the methanol extracts of Polygonum glabrum and Buddleja asiatica. The present study was designed to evaluate the phytoconstituents based on their ability to bind with cardiovascular disorder receptors such as Troponin I-interacting kinase (TNNI3K), Calcium/calmodulin dependent protein kinase II (CaMKII) and P 21 activated kinase-1 (Pak 1) by using computational methods (Auto Dock 4.2 software). In the result, a specific ligand 1R, 3aR, 5aR, 5bR, 7aR, 9S, 11aR, 11bR, 13aR, 13bR)- 3a, 5a, 5b, 8, 8, 11a- hexamethyl-1-prop-1-en-2-yl-1, 2, 3, 4, 5, 6,7 ,7a, 9, 10, 11, 11b, 12, 13, 13a, 13b –hexadecahydrocyclopenta [a] chrysen-9-ol showed potential binding affinity with TNNI3K and the binding energy was found to be -9.70. Remaining compounds such as 3, 5, 7-trihydroxy-2-(3, 4, 5- trihydroxyphenyl) -4 H-chromen – 4 - one; 2, 3,7 , 8 tetrahydroxy chromeno [5, 4, 3-cde] chromene-5, 10-dione and 5, 7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4- one showed moderate to less binding affinity with target proteins.