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Low rotational barriers for the most dynamically active methyl groups in the proposed antiviral drugs for treatment of SARS-CoV-2, apilimod and tetrandrine

Authors
  • Mamontov, Eugene
  • Cheng, Yongqiang
  • Daemen, Luke L.
  • Kolesnikov, Alexander I.
  • Ramirez-Cuesta, Anibal J.
  • Ryder, Matthew R.
  • Stone, Matthew B.
Type
Published Article
Journal
Chemical Physics Letters
Publisher
Elsevier
Publication Date
May 08, 2021
Volume
777
Pages
138727–138727
Identifiers
DOI: 10.1016/j.cplett.2021.138727
PMID: 33994552
PMCID: PMC8105138
Source
PubMed Central
Keywords
Disciplines
  • Research Paper
License
Unknown

Abstract

A recent screening study highlighted a molecular compound, apilimod, for its efficacy against the SARS-CoV-2 virus, while another compound, tetrandrine, demonstrated a remarkable synergy with the benchmark antiviral drug, remdesivir. Here, we find that because of significantly reduced potential energy barriers, which also give rise to pronounced quantum effects, the rotational dynamics of the most dynamically active methyl groups in apilimod and tetrandrine are much faster than those in remdesivir. Because dynamics of methyl groups are essential for biochemical activity, screening studies based on the computed potential energy profiles may help identify promising candidates within a given class of drugs.

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