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Application of per-residue energy decomposition to identify the set of amino acids critical for in silico prediction of COX-2 inhibitory activity

Authors
  • Chaudhary, Neha1
  • Aparoy, Polamarasetty1, 2
  • 1 Centre for Computational Biology and Bioinformatics, School of Life Sciences, Central University of Himachal Pradesh, Dharamshala, Himachal Pradesh, 176215, India
  • 2 Faculty of Biology, Indian Institute of Petroleum & Energy, Visakhapatnam, Andhra Pradesh, India
Type
Published Article
Journal
Heliyon
Publisher
Elsevier
Publication Date
Oct 07, 2020
Volume
6
Issue
10
Identifiers
DOI: 10.1016/j.heliyon.2020.e04944
PMID: 33083581
PMCID: PMC7550918
Source
PubMed Central
Keywords
License
Unknown

Abstract

Theoretical chemistry, Cyclooxygenase-2; Diarylheterocyclic compounds; Molecular dynamics simulations; Structure-activity relationship; Per-residue energy decomposition

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