Computational and Experimental Approaches Identify Beta-Blockers as Potential SARS-CoV-2 Spike Inhibitors
Ana C. Puhl, Melina Mottin, Carolina Q. Sacramento, Tatyana Almeida Tavella, Gabriel Gonçalves Dias, Natalia Fintelman‐Rodrigues, Jairo R. Temerozo, Suelen da Silva Gomes Dias, Paulo Ricardo Pimenta da Silva Ramos, Eric M. Merten, Kenneth H. Pearce, Fábio Trindade Maranhão Costa, Lakshmanane Premkumar, Thiago Moreno L. Souza, Carolina Horta Andrade, Sean Ekins
Abstract
of 18.07 μM) against SARS-CoV-2 in Calu-3 cells. We have shown how we can apply multiple computational and experimental approaches to find molecules that can be further optimized to improve anti-SARS-CoV-2 activity.
Topics & Concepts
Virtual screeningDocking (animal)Computational biologyMicroscale thermophoresisSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)Spike (software development)Drug discoveryCoronavirusDrugDrug targetPharmacologyCoronavirus disease 2019 (COVID-19)MedicineComputer scienceBioinformaticsChemistryBiologyBiochemistryPathologySoftware engineeringDiseaseNursingInfectious disease (medical specialty)SARS-CoV-2 and COVID-19 ResearchComputational Drug Discovery Methodsthermodynamics and calorimetric analyses