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Ss-Carboline Alkaloids Induce Structural Plasticity And Inhibition Of Sars-Cov-2 Nsp3 Macrodomain More Potently Than Remdesivir Metabolite Gs-441524: Computational Approach, Yusuf Oloruntoyin Ayipo, Sani Najib Yahaya, Halimah Funmilayo Babamale, Iqrar Ahmad, Harun Patel, Mohd Nizam Mordi
Ss-Carboline Alkaloids Induce Structural Plasticity And Inhibition Of Sars-Cov-2 Nsp3 Macrodomain More Potently Than Remdesivir Metabolite Gs-441524: Computational Approach, Yusuf Oloruntoyin Ayipo, Sani Najib Yahaya, Halimah Funmilayo Babamale, Iqrar Ahmad, Harun Patel, Mohd Nizam Mordi
Turkish Journal of Biology
The nsp3 macrodomain is implicated in the viral replication, pathogenesis and host immune responses through the removal of ADP-ribosylation sites during infections of coronaviruses including the SARS-CoV-2. It has ever been modulated by macromolecules including the ADP-ribose until Ni and co-workers recently reported its inhibition and plasticity enhancement unprecedentedly by remdesivir metabolite, GS-441524, creating an opportunity for investigating other biodiverse small molecules such as ß-Carboline (ßC) alkaloids. In this study, 1497 ßC analogues from the HiT2LEAD chemical database were screened, using computational approaches of Glide XP docking, molecular dynamics simulation and pk-CSM ADMET predictions. Selectively, ßC ligands, 129, 584, 1303 …