ArticleChemical physics letters2021
Low rotational barriers for the most dynamically active methyl groups in the proposed antiviral drugs for treatment of SARS-CoV-2, apilimod and tetrandrine.
Article in Chemical physics letters, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed, 13 citations in OpenAlex.
- Integrating neutron vibrational spectroscopy and computer simulation to elucidate structure and dynamics of hydrogen.Structural dynamics (Melville, N.Y.) · 2026Review
- Neuroprotective Agents with Therapeutic Potential for COVID-19.Biomolecules · 2023Review
- Melting and Re-Freezing Leads to Irreversible Changes in the Morphology and Molecular-Level Dynamics of Pfizer-BioNTech COVID-19 Vaccine.Medicina (Kaunas, Lithuania) · 2021Article
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7 authors at 1 institution in 1 country.
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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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