QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP AND MOLECULAR DOCKING ANALYSIS OF CHOLESTEROL INHIBITORS AGAINST NIEMANN-PICK C2 TARGET GENE (NPC2)Abstract
In an effort to develop new targets with enhanced antihyperlipidemic activity, seven new inhibitors such as beta-sitosterol, cholesterol, cholesterol sulfate, desmosterol, lathosterol, stigmasterol and cholesterol acetate was targeted using in silico docking experiments with the modeled structure of the Niemann-Pick C2 target gene (NPC2). Quantitative structure–activity relationship models (QSAR models) was used to the predict the physico-chemical properties or pharmacology activity of the selected drugs and further antihyperlipdemic evaluation of NPC2 gene was studied by analyzing the interaction of hydrogen bonds within the active site of the modeled protein. The confirmation obtained after docking showed good energy binding and docking energy which is about -9.55 Kcal/mol and -11.3Kcal/mol, this shows the inhibitor demosterol showed good interactions towards the modeled protein.
Shilu Mathew and Ishtiaq Qadri *
Medical Biotechnology and Translational Medicine Research, King Fahd Medical Research Center, King Abdul Aziz University, Jeddah, Saudi Arabia
05 March, 2015
12 June, 2015
30 June, 2015
01 September, 2015