Abstract

IN SILICO MOLECULAR DOCKING ANALYSIS TO PREDICT THE ROLE OF METAL IONS IN THE FUNCTION OF DRUG TARGETED PROTEINS

S. M. A. Shahid, Qazi Mohammad Sajid Jamal, J.M.Arif, Fahad M. Al-Khodairy, Anupam Dhasmana and Mohtashim Lohani*

Abstract

Metal ions are required for many critical functions in living systems. Scarcity of some metal ions can lead to disease. A characteristic of metals is that they easily lose electrons from the familiar elemental or metallic state to form positively charged ions which tend to be soluble in biological fluids. Role of zinc, calcium and copper ions in the catalytic mechanism of drug targeted proteins such as Farnesyltransferase, Neuraminidase and Thioredoxin are analyzed using molecular docking, respectively. The docking results show that inhibitors have low Binding, docking and internal energies with proteins in the presence of Zn, Ca and Cu metal ions. However, in the absence of Zn, Ca and Cu metal ions these energies are increases. Metal plays a critical role in function of these proteins. Our results suggested that metal plays a particular role in the binding of the inhibitor with protein as well as structural stability and catalysis.

Keywords: Farnesyltransferase; Metlloproteins; AutoDock; Neuraminidase;Thioredoxin; Metal ions.