Importance of protein dynamics in the structure-based drug discovery of class A G protein-coupled receptors (GPCRs).

Abstract:

:Demand for novel GPCR modulators is increasing as the association between the GPCR signaling pathway and numerous diseases such as cancers, psychological and metabolic disorders continues to be established. In silico structure-based drug design (SBDD) offers an outlet where researchers could exploit the accumulating structural information of GPCR to expedite the process of drug discovery. The coupling of structure-based approaches such as virtual screening and molecular docking with molecular dynamics and/or Monte Carlo simulation aids in reflecting the dynamics of proteins in nature into previously static docking studies, thus enhancing the accuracy of rationally designed ligands. This review will highlight recent computational strategies that incorporate protein flexibility into SBDD of GPCR-targeted ligands.

journal_name

Curr Opin Struct Biol

authors

Lee Y,Lazim R,Macalino SJY,Choi S

doi

10.1016/j.sbi.2019.03.015

subject

Has Abstract

pub_date

2019-04-01 00:00:00

pages

147-153

eissn

0959-440X

issn

1879-033X

pii

S0959-440X(18)30169-6

journal_volume

55

pub_type

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