Interaction of selected terpenoids with two SARS-CoV-2 key therapeutic targets: An in silico study through molecular docking and dynamics simulations
Salvatore V. Giofrè, Edoardo Napoli, Nunzio Iraci, Antonio Speciale, Francesco Cimino, Claudia Muscarà, Maria Sofia Molonia, Giuseppe Ruberto, Antonella Saija
Topics & Concepts
In silicoDocking (animal)Computational biologyDrug repositioningRepurposingMolecular dynamicsDrug discoverySevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)ChemistryTerpenoidBinding sitePharmacologyBiochemistryDrugBiologyCoronavirus disease 2019 (COVID-19)Infectious disease (medical specialty)MedicineComputational chemistryDiseaseEcologyGenePathologyNursingPhytochemical compounds biological activitiesPhytochemistry and Bioactivity StudiesSynthesis and biological activity