Proposal of novel natural inhibitors of severe acute respiratory syndrome coronavirus 2 main protease: Molecular docking and ab initio fragment molecular orbital calculations
Divya Shaji, Shohei Yamamoto, Ryosuke Saito, Ryo Suzuki, Shunya Nakamura, Noriyuki Kurita
Topics & Concepts
ChemistryFragment molecular orbitalProteaseDocking (animal)Ab initioStereochemistryCoronavirusDrug candidateCoronavirus disease 2019 (COVID-19)Computational chemistryMoleculeEnzymeMolecular orbitalBiochemistryOrganic chemistryInfectious disease (medical specialty)In vitroDiseaseMedicineNursingPathologyMoringa oleifera research and applicationsDiverse Scientific Research StudiesMedicinal Plant Research