Molecular dynamics simulations and MM-GBSA reveal novel guanosine derivatives against SARS-CoV-2 RNA dependent RNA polymerase
Abdo A. Elfiky, Hanan A. Mahran, Ibrahim M. Ibrahim, Mohamed Ibrahim, Wael M. Elshemey
Abstract
study represents a one-step-ahead for suggesting new possible blockers of SARS-CoV-2 RdRp that are yet to be verified in the wet lab. It offers new potential binders or blockers of RdRp that bind to the protein active site tighter than remdesivir. The latter was approved by the food and drug administration (FDA) for emergency use against COVID-19 last year.
Topics & Concepts
GuanosineRNA polymeraseChemistryRNA-dependent RNA polymeraseRNAPolymeraseCoronavirus disease 2019 (COVID-19)Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)In silicoStereochemistryBiochemistryVirologyBiologyMedicineEnzymeGeneDiseasePathologyInfectious disease (medical specialty)SARS-CoV-2 and COVID-19 ResearchComputational Drug Discovery MethodsBacteriophages and microbial interactions