The effect of multiple simulation parameters on MM/PBSA performance for binding affinity prediction of CB1 cannabinoid receptor agonists and antagonists

Loo JSE 1 , Yong AYY 2 , Yong YN 2

Affiliations 

  • 1 Center for Drug Discovery and Molecular Pharmacology, Faculty of Health and Medical Sciences, Taylor's University, Subang Jaya, Selangor, Malaysia
  • 2 School of Pharmacy, Faculty of Health and Medical Sciences, Taylor's University, Subang Jaya, Selangor, Malaysia
Chem Biol Drug Des, 2020 11;96(5):1244-1254.
PMID: 32462752 DOI: 10.1111/cbdd.13733

Abstract

Both the inactive- and active-state CB1 receptor crystal structures have now been solved, allowing their application in various structure-based drug design methods. One potential method utilizing these crystal structures is the Molecular Mechanics/Poisson-Boltzmann Surface Area (MM/PBSA) method of predicting relative binding free.

* Title and MeSH Headings from MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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