One-pot synthesis, molecular docking, ADMET, and DFT studies of novel pyrazolines as promising SARS-CoV-2 main protease inhibitors
Rezan Huseen Hama Salih, Aso Hameed Hasan, A.J. Hussein, Mohammed Kareem Samad, Sonam Shakya, Joazaizulfazli Jamalis, Farouq E. Hawaiz, Mohammad Rizki Fadhil Pratama
Topics & Concepts
Docking (animal)PyrazolineIn silicoChemistryCombinatorial chemistryDensity functional theoryActive siteProteaseCatalysisHOMO/LUMOComputational chemistryStereochemistryCarbon-13 NMRMolecular dynamicsEnzymeOrganic chemistryMoleculeBiochemistryGeneMedicineNursingComputational Drug Discovery MethodsSynthesis and biological activitySynthesis and Characterization of Heterocyclic Compounds