Sajad Shahbazi, Ananya Kuanar, Deepak Reddy Gade, Dattatreya Kar, Anish Shrivastava, Pavan Kunala and Manoj Kumar Mahto
Aromatase, a catalyst in the aromatization reaction of androgens to estrogen, is a member of the cytochrome p450 superfamily, known as monooxygenases. The synthesized estrogen by Aromatase in breast cancer nourishes the cancer cells and assesses the hormonally growing of cancer cells. Therefore, Aromatase is considered as a potential target in treatment of breast cancer. Nowadays, major considerations in drug's selection in the treatment of cancers are shifted to natural sources due to their low toxicity profiles and better therapeutic functionality. In the present study, we have identified the binding modes of various xanthones, dietary supplements obtained from different plant sources, by using of efficient Biocomputational tools. Through docking studies, it is clear that 10 out of 13 ligands showing hydrogen bonds with amino acids like THR 310, PRO 249, ARG 113, GLY 439 and CYS 347. Sameathxanthone A showed highest dock score of -7.96 with the binding energy -38.46 kcal/mol and two hydrogen bonds with LEU 477 and VAL 373. Subsequently, the ADMET properties of compounds have been predicted computationally.