Journal
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
Volume 77, Issue -, Pages 189-199Publisher
ELSEVIER SCIENCE INC
DOI: 10.1016/j.jmgm.2017.08.013
Keywords
SRA; Natural products; Inhibitor; Docking; Molecular dynamics simulation; Binding modes
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Funding
- Virginia Commonwealth University Massey Cancer Center Pilot Project Grant
- National Institutes of Health (NIH) [DA024022, DA044855, CA175033, CA154708]
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Scavenger receptor A (SRA), as an immune regulator, has been shown to play important roles in lipid metabolism, cardiovascular diseases, and pathogen recognition. Several natural product inhibitors of SRA have been studied for their potential application in modulating SRA functions. To understand the binding mode of these inhibitors on SRA, we conducted systematic molecular modeling studies in order to identify putative binding domain(s) that may be responsible for their recognition to the receptor as well as their inhibitory activity. Treatment of SRA with one of the natural product inhibitors, rhein, led to significant dissociation of SRA oligomers to its trimer and dimer forms, which further supported our hypothesis on their putative mechanism of action. Such information is believed to shed light on design of more potent inhibitors for the receptor in order to develop potential therapeutics through immune system modulation. Published by Elsevier Inc.
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