Keywords
Malic enzyme 1; Fragment based drug discovery; Cancer; Screening
Abstract
Cancer is a deadly disease with a high mortality rate and the most advanced oncology centers of the world are trying to find solutions for it. The most advanced method used for treating cancer is based on the change of metabolism in cancerous cells, namely, the rise of enzymes participating in metabolism and the supply of energy to the cell. Malic enzyme 1 regulates the redox equilibrium, cellular energy, and the synthesis of biomolecules by conversion of a TCA cycle intermediate, malic acid, into NADPH and pyruvic acid. Thus, Malic enzyme 1 seems like a capable asset in the treatment of cancer and its inhibitors can be used to hinder the growth of the cancerous cell. In the present study, we have been using Fragment-based method of drug discovery using molecular dynamic simulation and molecular docking in order to create an inhibitor for malic enzyme 1. After testing roughly ninety thousand pieces of interaction with the binding site of NAD (P) with regard to the type of interactions, binding energy, and the compound orientation on the site, finally, combination 1f was selected as the best inhibitor.
Citation
Ramezani F. New Malic Enzyme 1 Inhibitor Design Using Fragmental-Based Virtual Screening and Molecular Dynamic Simulation. SM J Pharmac Ther. 2018; 4(1): 1020s1.