Sterol 24-C MethylTransferase (SMT) has been found to play a major role during the production of steroids, especially for ergosterol, which is the major membrane sterol in leishmania parasites, and the etiological basis of leishmaniasis. In this study, computational (in silico) methods are used for studying enzyme-inhibitor interactions. Fifty seven mechanism-based inactivators are docked using  four docking/scoring approaches (AutoDock Vina, FRED, GoldScore and ChemScore). Linear regression models are derived to relate the docking scoring function and IC50 values of inhibitors under study. The derived models are expected to be helpful for the rational design of new, more potent SMT inhibitors. The most active compound that resulted from docking is subjected to Molecular dynamics simulation. Stability of simulation is checked through various means such as Root Mean Square Deviation (RMSD), Radius of Gyration, Radial Distribution Function (RDF).

Binding mode analysis of Sterol 24-C methyltransferase by docking and molecular dynamics simulation

247th National Meeting (2014)

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