Virtual screening and dynamics of potential inhibitors targeting RNA binding domain of nucleocapsid phosphoprotein from SARS-CoV-2
Rohitash Yadav, Mohammed Imran, Puneet Dhamija, Kapil Suchal, Shailendra Handu
Abstract
bind) of -59.43 on Site 3. The RMSD and RMSF were calculated for all the three drugs through molecular dynamics simulation studies for 50 ns. Zidovudine shows a very stable interaction with fluctuation starting at 2.4 Å on 2 ns and remained stable at 3 Å from 13 to 50 ns. Thus, paving the way for further biological validation as a potential treatment.Communicated by Ramaswamy H. Sarma.
Topics & Concepts
PubChemVirtual screeningDocking (animal)Binding siteComputational biologyPhosphoproteinCoronavirusPlasma protein bindingAutoDockChemistryBiologyVirologyDrug discoveryBiochemistryCoronavirus disease 2019 (COVID-19)Infectious disease (medical specialty)PhosphorylationMedicineGenePathologyIn silicoNursingDiseaseComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 ResearchRNA and protein synthesis mechanisms