Viral protein-drug

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Original Article
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Designing a novel Hydroxychloroquine inspired compound - PMP329 by using molecular dynamics and non-equilibrium alchemical transformation techniques, which has an improved potency for 3CLpro - an important functional protein for SARS-CoV-2 replication. The novel HCQ-inspired compound, PMP329 has been predicted to have high dissociation constant of 70 nanomoles. This calls for a rapid invitro measurement of the activity of PMP329 on 3CLpro as a possible antiviral agent for Covid-19.
(Chem Commun (Camb))
Date of Publishing: 2020 Aug 4
Title Interaction of hydroxychloroquine with SARS-CoV2 functional proteins using all-atoms non-equilibrium alchemical simulations
Author(s) nameProcacci P, Macchiagodena M et al.
Journal Chem Commun (Camb)
Impact factor
Citation count: 5

The in silico structural analysis of the Boceprevir bound complexes of SARS-CoV-2 Mpro and its R60C mutant revealed that the R60C mutation in the Main protease (Mpro) decreases the stability of protein and affects the binding of inhibitor. The point mutation was observed in Mpro (R60C) of SARS-CoV-2 Vietnam isolate.
(PLoS One)
Date of Publishing: 2020
Title Comparative genome analysis of novel coronavirus (SARS-CoV-2) from different geographical locations and the effect of mutations on major target proteins: An in silico insight
Author(s) nameKhan MI, Khan ZA et al.
Journal PLoS One
Impact factor
Citation count: 7