Quinazoline-Schiff base conjugates: <i>in silico</i> study and ADMET predictions as multi-target inhibitors of coronavirus (SARS-CoV-2) proteins
Mostafa A. Mansour, Asmaa M. AboulMagd, Hamdy M. Abdel‐Rahman
Abstract
) and RNA-dependent RNA polymerase (RdRp), to offer an opportunity to find an effective therapy. Besides this, based on the role that COVID-19 plays in iron dysmetabolism, the conjugate trihydroxyphenyl moiety should be reconsidered as an iron chelator. Moreover, molecular dynamics simulations of quinazoline derivative Ic bound to the mentioned targets were carried out. Finally, ADMET calculations were performed for the studied compounds to predict their pharmacokinetic profiles.
Topics & Concepts
In silicoConjugateCoronavirusCoronavirus disease 2019 (COVID-19)Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)ChemistryVirologyQuinazoline2019-20 coronavirus outbreakCombinatorial chemistryBiochemistryBiologyMedicineGeneDiseaseInfectious disease (medical specialty)OutbreakMathematical analysisPathologyMathematicsComputational Drug Discovery MethodsQuinazolinone synthesis and applicationsSynthesis and Characterization of Heterocyclic Compounds