Molecular docking, molecular dynamics, and in vitro studies reveal the potential of angiotensin II receptor blockers to inhibit the COVID-19 main protease
Radwan Alnajjar, Ahmed Mostafa, Ahmed Kandeil, Ahmed A. Al‐Karmalawy
Abstract
= 557.6 μM) with high selectivity index (308.4) against SARS-CoV-2 in Vero E6 cells. This work may clarify and approve not only the safety of ARBs used by a large group of patients worldwide but also their possible effectiveness against the COVID-19 virus either as a prophylactic or treatment option. It intended also to give a clear spot on the structure-activity relationship (SAR) required for the future design of new drugs targeting the newly emerged SARS-CoV-2 protease by medicinal chemists.
Topics & Concepts
OlmesartanCandesartanPharmacologyTelmisartanAngiotensin IIChemistryVirtual screeningValsartanMedicinePharmacophoreInternal medicineReceptorBiochemistryBlood pressureComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 ResearchSynthesis and biological activity