STRUCTURE BASED VIRTUAL SCREENING OF DRUGGABLE PHYTOCHEMICALS FROM INDIAN MEDICINAL PLANTS AGAINST THE PROTEIN TARGETS INVOLVED IN BREAST CANCER METASTATSIS, AND CYTOTOXICITY AND ANTIOXIDANT STUDIES OF GMELINA ARBOREA EXTRACTS

Author(s): Jaswanth Jenny P, Dhamotharan R

In this study, druggable phytochemicals from IMPPAT database were subjected to docking-based virtual screening against identified targets (S100Z, NAALADL2, MYH15 and OR2AK2) in human breast metastatic cancer from our previous exome data analysis.(1) The present study clearly showed that this approach positively screened out 4-Hydroxysesamin, Isoarboreol, Gummadiol and 4,8-Dihydroxysesamin fromIMPPAT database depending on various parameters such Lipinski’s rule of five (RO5), Oral PhysChem score, GlaxoSmithKline’s 4/100, Pfizers 3/75, Veber rule and Egan rule. Phytochemicals from Gmelina arborea, 4-Hydroxysesamin against S100Z, NAALADL2 and OR2AK2 showed high binding affinity with Pyrx binding energy of -6.8Kcal/mol, -9.9 Kcal/mol and -9.1 Kcal/mol, respectively. 4-Hydroxysesamin and isoarboreol against MYH15 demonstrated high binding affinity with binding energy values of -7.8 and -9.7 Kcal/mol, respectively. All the phytochemicals that showed high binding energy values were from the plant Gmelina arborea. Methanolic extracts of Gmelina arborea showed remarkable cytotoxicity and antioxidant activity in human metastatic breast cancer cell line, MDA-MB-231. Further studies are needed to explore the mechanism involved.


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