Anticancer Activity of Phyto Ligands from Carica papaya Leaves by Suppression of PI3CKA and BCL2 Proteins- An insilico Approach

Abstract

The plant derived compounds possess several medicinal property including anticancer activities. In the present investigation molecular docking analysis was performed to identify a suitable antagonistic ligand from the phyto ligands of Carica pappya leaves which can inhibit the tumor progressive proteins PIK3CA, BCL 2. The molecular Docking analysis was performed using Autodock 4.2. The protein PIK3CA, BCL 2 structures were retrieved from PDB, and by GC-MS analysis the phyto molecules were identified. The ligand chemical structures were drawn using Chem sketch. The enzyme and ligand interaction were obtained as docking score using the Arguslabs server. Based on the docking score the best ligand was selected from the phyto constituents of Carica papaya ethanolic leaf extract and their inhibitory potential was analyzed in terms of their interactions with the amino acid residues present in the active site which were visualized and further confirmed by PYMOL. The standard drug Doxorubicin was also subjected to docking for comparison in the present study. Based on the docking score the phytochemicals namely Hexadecanoic acid, ethyl ester, Coumarine 3-(2,4-dinitrophenol), Androst-4-en-3-one,17-methoxy, 3-methoxime serves as the best antagonistic ligand in terms of their interaction with amino acids as well as inhibition of the particular tumour progressive proteins.