Energy and reactivity profile and proton affinity analysis of rimegepant with special reference to its potential activity against SARS-CoV-2 virus proteins using molecular dynamics
T. Pooventhiran, Ephraim Felix Marondedze, Penny P. Govender, Utsab Bhattacharyya, D. Jagadeeswara Rao, Elham S. Aazam, Jinesh M. Kuthanapillil, Tomlal Jose E, Renjith Thomas
Topics & Concepts
Molecular dynamicsSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)ChemistryCoronavirus disease 2019 (COVID-19)Reactivity (psychology)VirologyBiophysicsComputational chemistryBiologyMedicineInfectious disease (medical specialty)Alternative medicineDiseasePathologyFree Radicals and AntioxidantsComputational Drug Discovery Methodsthermodynamics and calorimetric analyses