Importance of protein dynamics in the structure-based drug discovery of class A G protein-coupled receptors (GPCRs)
- 등재 SCIE, SCOPUS
- 발행기관 Elsevier Ltd
- 발행년도 2019
- URI http://www.dcollection.net/handler/ewha/000000160736
- 본문언어 영어
- Published As http://dx.doi.org/10.1016/j.sbi.2019.03.015
- PubMed https://pubmed.ncbi.nlm.nih.gov/31102980
- 저작권 이화여자대학교 논문은 저작권에 의해 보호받습니다.
초록/요약
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. © 2019 Elsevier Ltd
more