MOLECULAR DOCKING OF MACELIGNAN A POLYPHENOLIC DERIVATIVE ISOLATED FROM LEUCAS CEPHALOTES &LEUCAS ASPERA ON COLORECTAL CANCER RECEPTOR PROTEIN AND ITS ADMET PREDICTION.

The aim of the present study is to analyze the molecular aspects of the lignan macelignan, against colorectal cancerreceptors, namely vascular endothelial growth factor 2(VEGF-2), cytochrome P450(CYP), caspase-3, BAX, BCl -2, CDK –2 and epidermal growth factor receptor (EGFR). Macelignan identified as lignan, a polyphenolic phytocompound thathas been successfully isolated from Leucas cephalotes & Leucas aspera is traditionally identified as a medicinal herb andseveral studies have shown that they exert antimicrobial, anticarcinogenic and antiaging property. The docking studieshave proven to be an essential tool for opening up the structural diversity of natural products to be used in an orderlymanner. Molecular docking was effectively done with Schrodinger Glide software version 2020-4. The binding affinity-1 was found to be in the range of -7.8 to -6.3 kcalmol . From the toxicity assessment, which was carried out with pkCSMonline server, it was found that the macelignan had no show skin sensitization, hepatotoxicity and AMES toxicity and thatthe ADMET behavior was within the acceptable limits of the drug behavior.