Comparative Analysis of HMG CoA Inhibitors via Computational Tools

Molecular docking was carried out with diverse HMG CoA reductase inhibitors including established statins with the help of advanced command line version of Dock to understand the applicability of the method to differentiate between the active and inactive compounds. Molecular docking of nineteen structurally diverse inhibitors was carried out and it was observed that though some false positives were obtained with the peruvosides and strophanthidin that are glycosides with aglycones; considering the limitations of the available docking programs, the results were promising. Though the compounds peruvosides and strophanthidin possessed very low binding energy, the desirable properties of the drug were not met, as analysed with Q-Mol tool. The high molecular weight compounds with heterocyclic rings showed very low binding energy, but did not comply with Lipinski's rule. The active constituents that conformed to the Lipinski's rule were ellagic acid, gallic acid, resveratrol, hydroxycitric acid, benzoic acid, piperine and catechin with a molecular weight range of 200–300.