计算机科学与系统生物学杂志

Computer Aided Drug Designing Using Phytochemicals- Bacoside A3 and Myricetin and Nitric Oxide Donors-S-Nitroso N-Acetylpenicillamine and Nitroglycerin as a Potential Treatment of Pancreatic Cancer

Abstract

N.S. Desai and Mohini Gore

Pancreatic cancer is one of the most aggressive malignant cancers with a high metastatic rate and a very poor prognosis. Tissue Transglutaminase 2 (TG2), Matrix metalloproteinase 2 (MMP2) and Matrix metalloproteinase 9 (MMP9) are up regulated in pancreatic cancer and have been implicated in cancer metastasis. Nitric oxide (NO) can inhibit enzymatic activity of TG2. Inhibition of TG2 by NO donors- nitroglycerin and S-nitroso-N-acetylpenicillamine may offer a novel strategy for anticancer therapy. Phytochemicals namely, Bacoside A3 and Myricetin have an inhibitory effect on proteins MMP2 and MMP9. Computer aided drug designing is being used extensively to establish potential drugs for the treatment and containment of various diseases including cancer. In this in- silico study, we have generated 3 D structures of TG2, MMP2 and MMP9 using Homology Modeling. Chemical structures of nitroglycerin, S-nitroso-N-acetylpenicillamine and Bacoside A3-Myricetin combination were drawn using chemsketch. Chemical structures of Nitroglycerin and S-nitroso-N-acetylpenicillamine were successfully docked with the 3D structure of TG2. Similarly the chemical structure of Bacoside A3-Myricetin combination was successfully docked with the 3D structures of MMP2 and MMP9.