Rational approaches to discover SARS-CoV-2/ACE2 interaction inhibitors: Pharmacophore-based virtual screening, molecular docking, molecular dynamics and binding free energy studies
Mohsen Yazdani, Ameneh Jafari, Soodeh Mahdian, Mohsen Namazi, Sajjad Gharaghani
Topics & Concepts
PubChemVirtual screeningPharmacophoreDocking (animal)CoronavirusMolecular dynamicsSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)Computational biologyChemistryDOCKCoronavirus disease 2019 (COVID-19)BiologyBiochemistryMedicineComputational chemistryDiseasePathologyNursingInfectious disease (medical specialty)Computational Drug Discovery MethodsSARS-CoV-2 and COVID-19 Researchthermodynamics and calorimetric analyses