Synthesis, DFT investigation, ADME-T properties, molecular docking and molecular dynamics simulation of new α-aminophosphonate inhibitor targeting Mpro and RdRp enzymes in SARS-CoV-2
Rachida Kerkour, Ouahiba Moumeni, Nour El Houda Rabhi, Mouna Mehri, Abir Boublia, Nadjib Chafai, Saleh Chafaa
Topics & Concepts
ChemistryADMEMolecular dynamicsDocking (animal)EnzymeStereochemistryCombinatorial chemistryComputational biologyBiochemistryComputational chemistryIn vitroNursingMedicineBiologySynthesis and biological activitySynthesis and Characterization of Heterocyclic CompoundsComputational Drug Discovery Methods