Multi-stage structure-based virtual screening approach towards identification of potential SARS-CoV-2 NSP13 helicase inhibitors
Mahmoud A. El Hassab, Wagdy M. Eldehna, Sara T. Al‐Rashood, Amal Alharbi, Razan O. Eskandrani, Hamad M. Alkahtani, Eslam B. Elkaeed, Sahar M. Abou‐Seri
Abstract
as a potential potent NSP13 helicase inhibitor with binding free energy equals -328.6 ± 9.2 kcal/mol.
Topics & Concepts
PharmacophoreHelicaseVirtual screeningChemistryDocking (animal)Computational biologyRNA Helicase ADrug discoveryActive siteBinding siteEnzymeBiochemistryStereochemistryBiologyRNAMedicineNursingGeneComputational Drug Discovery MethodsProtein Structure and Dynamicsthermodynamics and calorimetric analyses