How anacetrapib inhibits the activity of the cholesteryl ester transfer protein? Perspective through atomistic simulations.

ABSTRACT: Cholesteryl ester transfer protein (CETP) mediates the reciprocal transfer of neutral lipids (cholesteryl esters, triglycerides) and phospholipids between different lipoprotein fractions in human blood plasma. A novel molecular agent known as anacetrapib has been shown to inhibit CETP activity and thereby raise high density lipoprotein (HDL)-cholesterol and decrease low density lipoprotein (LDL)-cholesterol, thus rendering CETP inhibition an attractive target to prevent and treat the development of various cardiovascular diseases. Our objective in this work is to use atomistic molecular dynamics simulations to shed light on the inhibitory mechanism of anacetrapib and unlock the interactions between the drug and CETP. The results show an evident affinity of anacetrapib towards the concave s

SUBMITTER: Aijanen T 

PROVIDER: S-EPMC4238956 | biostudies-literature | 2014 Nov

REPOSITORIES: biostudies-literature