Molecular docking and simulation studies of natural compounds of <i>Vitex negundo</i> L. against papain-like protease (PL <sup>pro</sup> ) of SARS CoV-2 (coronavirus) to conquer the pandemic situation in the world
Debasis Mitra, Devvret Verma, Bhaswatımayee Mahakur, Anshul Kamboj, Rakesh Srivastava, Sugam Gupta, Ajita Pandey, Bhawna Arora, Kumud Pant, P. Panneerselvam, Arabinda Ghosh, Durga Prasad Barık, Pradeep K. Das Mohapatra
Abstract
protein binding site. The MD simulation study provides more insight into the functional properties of the protein-ligand complex and suggests that these molecules can be considered as a potential drug molecule against COVID-19. In this pandemic situation, these herbal compounds provide a rich resource to produce new antivirals against COVID-19.Communicated by Ramaswamy H. Sarma.
Topics & Concepts
CoronavirusProteaseDocking (animal)Ursolic acidChemistryProteasesBiochemistryStereochemistryVirologyBiologyEnzymeCoronavirus disease 2019 (COVID-19)MedicineInfectious disease (medical specialty)DiseaseNursingChromatographyPathologyComputational Drug Discovery MethodsMedicinal Plant ResearchPharmacological Effects of Natural Compounds