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Targeting the sphingosine‐1‐phosphate receptor using virtual screening methods
Author(s) -
Caliman Alisha D,
Miao Yinglong,
McCammon J Andrew
Publication year - 2016
Publication title -
the faseb journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.709
H-Index - 277
eISSN - 1530-6860
pISSN - 0892-6638
DOI - 10.1096/fasebj.30.1_supplement.1272.11
Subject(s) - virtual screening , allosteric regulation , sphingosine 1 phosphate , drug discovery , sphingosine , chemistry , receptor , sphingosine 1 phosphate receptor , docking (animal) , computational biology , high throughput screening , pharmacology , microbiology and biotechnology , biology , biochemistry , medicine , nursing
Sphingosine‐1‐phoshate receptor (S1PR 1 ) is a G protein coupled receptor that regulates the egress of T cells and B cells from secondary lymphoid tissues to the periphery. Given this role, identifying modulators that inhibit the function of S1PR 1 and promote retention of T cells is an active area of drug discovery for diseases that are perpetuated by an over‐active immune response. In this study, I used trajectories from conventional and accelerated molecular dynamic simulations to screen S1PR 1 for allosteric sites. Afterwards, I screened the allosteric sites and the orthosteric site for potential modulators using high throughput virtual screening (HTVS) and induced fit docking (IFD) algorithms. Top ranking compounds for each site will be tested in vitro. Support or Funding Information NIH: T32GM007752