Chembeti Lalitha*, Makki Vijitha et al
The present research envisages determining an effective drug molecule when compared to the standard drug molecule i.e, Simvastatin, Fluvastatin and Lovastatin. The study includes selection of target protein, docking studies of selected target protein with standard molecule and with the new drug molecule, evolution of pharmacophore features in ligand molecule, and comparision of docking results with the standard 3-Hydroxy-3-methyl gluatryl coenzyme A reductase (HMG-CoA reductase) inhibitors. Docking studies were performed with C-dock and Libdock algorithms with two sets of compounds which includes market existing drugs and our own designed drug derivatives of imidazolyl, n-pyrolyl heptonoates. Docking studies of marketed drugs showed reportedly less binding energy compared to our own designed molecules. The compound 1C showed strong h-bonding interaction with ASP-658, GLY-560, ARG-590, LYS-691. Pharmacophore studies gave the best quantitative pharmacophore model in terms of predictive value consisted of three features like hydrogen bond donor, hydrogen bond acceptor and lipophilic feature. All he ligands are screened for the above features and best fit score got only for compound 1C. These results provide some valuable information in understanding the structural features of HMG-CoA reductase inhibitors and in designing new potential compounds.
HMG-COA reductase inhibitor, Docking studies, Pharmacophores, Imidazolyl derivatives etc