Managment of the COVID-19 pandemic has been stifled by a lack of effective antiviral therapies for SARS-CoV-2. Molnupiravir (MVR) is a nucleotide analogue antiviral undergoing clinical trials that is effectively incorporated into the viral genome during viral RNA replication. MVR occupies two tautomers at biological pH, giving it the ability to stably pair with both G and A. Yet little is known of its dynamics and impact on the stability of the RNA duplex after incorporation. We present molecular dynamics (MD) simulations of MVR in both its tautomers incorporated into the viral RNA, and describe its behavior when opposite G or A.

Dynamic behavior of molnupiravir in the SARS-CoV-2 RdRP

ACS Spring 2022

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