Drug Docking Between Atorvastatin and Cholesteryl Ester Transfer Protein (CETP) using Cheminformatics Protocols
R. Sathya
Department of Biochemistry, K.M.G. College of Arts and Science, (Autonomous) Gudiyatham -635803, (Affiliated to Thiruvalluvar University), India.
Thirumagal J. *
Department of Biochemistry, K.M.G. College of Arts and Science, (Autonomous) Gudiyatham -635803, (Affiliated to Thiruvalluvar University), India.
*Author to whom correspondence should be addressed.
Abstract
The conversion of triglycerides present in Very Low Density Lipoprotein (VLDL) into cholesterol esters present in High-Density Lipoprotein (HDL) is facilitated by a plasma protein known as cholesterol ester transfer protein (CETP). Several investigations have shown that CETP is directly responsible for atherosclerosis. We use 3D Insilico drug docking techniques to change the putatively altered target protein CETP in order to examine its interactions with atorvastatin. The translated amino acid sequence and three-dimensional chemical compound were taken from the NCBI database in order to perform drug docking procedures. In post-docking tests, advanced 3D molecular visualization capabilities were utilized. It was clearly demonstrated by the docking study results that atorvastatin directly reduces amino acid mutational sites. The electrostatic interaction between atorvastatin and CETP is represented in three dimensions (three dimensions) using concepts from molecular dynamics techniques. Finally, we can say that the anti-cholesterol drug atorvastatin aids in the prevention of heart attacks and other cardiovascular diseases. The objective of our research is to illustrate the chemical mechanism by which atorvastatin interacts with CETP.
Keywords: Cholesterol Ester Transfer Protein (CETP), atorvastatin, drug docking