ELUCIDATION OF POTENTIAL THERAPEUTIC MOLECULES DERIVED FROM MEDICINAL PLANTS FOR ROLE IN CANCER AND INFLAMMATION

Abstract

A number of active compounds from medicinal plants have been shown to possess anticancer and anti-inflammatory properties. The active compound obtained from these medicinal plants that exhibit anti proliferative and anti-inflammatory activities were used to check their interaction to the target molecule using AutoDock 4.2. The molecular targets such as TNF-α, chemokine receptor-4, urokinase type plasminogen activator , heme oxygenase-1, involved in cancer and in inflammation are taken from the literature. 28 natural compound are selected for docking studies ligand including butrin, isobutrin, hyperoside, rutin, nortracheologenin withaferin A . These targets binds to their individual target in most of the cases in (table 2) iGEMDOCK virtual screening and interaction tool. Further docking of these screened compound is performed with the target molecule at their active site region. The co-ordinate for active site selection were choosed according to the ligand interaction(PDB) . From the docking results (table 2) compound 1alu_butrin, 3v99_rutin, 2f4b_withanolide A, 1ejn_isobutrin, 1ejn _cur, and 3tgn_hyperoside shows their free energy of binding -4.04, -8.12, -13.51, -7.91, -5.72, -4.04, -3.59 kcal/mol respectively. Out of them the cluster 1alu_butrin and 2f4_withanolide A and 3tgm_hyperoside are selected as good binder according to their estimated free energy binding and reference RMSD value.