Dual inhibition of SARS-CoV-2 spike and main protease through a repurposed drug, rutin
Anchala Kumari, Vikrant Singh Rajput, Priya Nagpal, Himanshi Kukrety, Sonam Grover, Abhinav Grover
Abstract
/N in spike-rutin and 152 nm/S2/N in main protease-rutin) for protein surface and its orientation in the exposed and buried regions suggests a strong binding interaction of the drug. Further, cluster analysis and secondary structure analysis of complex trajectories validated the conformational changes due to binding of rutin.
Topics & Concepts
RutinProteaseDrug repositioningPolyproteinsBiopharmaceuticalIn silicoDrugComputational biologyCoronavirusDrug discoveryPharmacologyChemistryBiologyBiochemistryMedicineCoronavirus disease 2019 (COVID-19)EnzymeGeneticsGeneInfectious disease (medical specialty)DiseaseAntioxidantPathologyComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 ResearchProtein Structure and Dynamics