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Ligand-based design, synthesis, computational insights, and <i>in vitro</i> studies of novel <i>N</i> -(5-Nitrothiazol-2-yl)-carboxamido derivatives as potent inhibitors of SARS-CoV-2 main protease

Mohamed Elagawany, Ayman Abo Elmaaty, Ahmed Mostafa, Noura M. Abo Shama, Eman Y. Santali, Bahaa Elgendy, Ahmed A. Al‐Karmalawy

2022Journal of Enzyme Inhibition and Medicinal Chemistry41 citationsDOIOpen Access PDF

Abstract

showed its great stability inside the binding pocket until around 40 ns. Finally, a very promising SAR was concluded to help to design more powerful SARS-CoV-2 Mpro inhibitors shortly.

Topics & Concepts

In vitroLigand (biochemistry)ProteaseChemistrySevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)Coronavirus disease 2019 (COVID-19)StereochemistryComputational biologyCombinatorial chemistryPharmacologyBiochemistryEnzymeBiologyMedicineReceptorDiseasePathologyInfectious disease (medical specialty)Computational Drug Discovery MethodsSynthesis and biological activitySynthesis and Characterization of Heterocyclic Compounds
Ligand-based design, synthesis, computational insights, and <i>in vitro</i> studies of novel <i>N</i> -(5-Nitrothiazol-2-yl)-carboxamido derivatives as potent inhibitors of SARS-CoV-2 main protease | Litcius