IN SILICO DOCKING STUDIES OF PHYTOSTEROL COMPOUNDS SELECTED FROM Ficus religiosa AS POTENTIAL CHEMOPREVENTIVE AGENT

Traditional medicine has employed Ficus reliosa (Moraceae) to treat a wide range of diseases such as central nervous system disorder, infectious disease, endocrine system, respiratory system, etc. This study aimed to evaluate phytosterol constituents that may serve as lead-drug such as 28-Isofucosterol, Stigmasterol, Sitosterol, and Campesterol towards their pharmacokinetic properties and chemopreventive activity to regulate nuclear receptor factor 2 (Nrf2) uptake bound by Kelch-like Activating Protein (Keap1). Structures were studied to evaluate their respective bioactivity using Milliprot followed by a docking study with Autodock Tools for macromolecule obtained from Protein Data Bank in 2FLU PDB file name. Chemopreventive activity from Sitosterol, Stigmasterol, Campesterol and 28-Isofucosterol in each respective bioactivity towards nuclear receptor target : 0.72; 0.74; 0.71; 0.91. A computational study performed by Autodock Tools against Keap1 targeted macromolecule covalent binding toward threonine 609 to obtain inhibition results. As respective Inhibition constant obtained (pM) : 522.97; 286.75; 620.16; 369.55. Free energy obtained (kcal/mol) : -8.57; -13.02; -12.56; -12.87. Hence the results revealed from the study showed that phytosterol compound from Ficus religiosa proven to be useful as a chemopreventive agent to promote antioxidant gene activity through regulation of Nrf2 factor by competing for receptor site with Keap1 during stressed conditions.