Lapachol and (α/β)-lapachone as inhibitors of SARS-CoV-2 Main Protease (Mpro) and hACE-2: ADME properties, docking and dynamic simulation approaches

Mejdi Snoussi¹, Iqrar Ahmad², Harun Patel², Emira Noumi³, Rafat Zrieq⁴, Mohd Saeed⁵, Shadi Sulaiman⁶, Nasrin E Khalifa⁷, Fakher Chabchoub⁸, Vincenzo De Feo⁹, Mohamed A M. Gad-Elkareem¹⁰, Kaïss Aouadi¹¹, Adel Kadri^12
1 Department of Biology, University of Hail, College of Science, P.O. Box 2440, Ha'il 2440, Saudi Arabia; Laboratory of Genetics, Biodiversity and Valorisation of Bioressources, High Institute of Biotechnology--University of Monastir, Monastir 5000, Tunisia
² Division of Computer Aided Drug Design, Department of Pharmaceutical Chemistry, R. C. Patel Institute of Pharmaceutical Education and Research, Shirpur, Maharashtra 425405, India
³ Department of Biology, University of Hail, College of Science, P.O. Box 2440, Ha'il 2440, Saudi Arabia; Laboratory of Bioressources: Integrative Biology and Recovery, High Institute of Biotechnology--University of Monastir, Monastir 5000, Tunisia
⁴ Department of Public Health, College of Public Health and Health Informatics, Ha'il, Saudi Arabia
⁵ Department of Biology, University of Hail, College of Science, P.O. Box 2440, Ha'il 2440, Saudi Arabia
⁶ Department of Clinical Laboratory Sciences, Faculty of Applied Medical Sciences, University of Ha'il, Ha'il, Saudi Arabia
⁷ Department of Pharmaceutics, College of pharmacy, University of Hail, Kingdom of Saudi Arabia; Department of Pharmaceutics, Faculty of Pharmacy, University of Khartoum, Sudan
⁸ Laboratoire de Chimie Appliquée: Hétérocycles, Corps Gras et Polymères, Faculté des Sciences de Sfax, Université de Sfax. B. P, 802. 3000 Sfax, Tunisie
⁹ Department of Pharmacy, University of Salerno, Via Giovanni Paolo II, 132, Fisciano, Salerno 84084, Italy
¹⁰ Department of Chemistry, Faculty of Science, Al--Azhar University, Assiut 71524, Egypt
¹¹ Department of Chemistry, College of Science, Qassim University, Buraidah 51452, Saudi Arabia; University of Monastir, Faculty of Science of Monastir, Avenue of the Environment, 5019 Monastir, Tunisia
¹² Department of Chemistry, Faculty of Science and Arts of Baljurashi, Albaha University, Saudi Arabia; Faculty of Science of Sfax, Department of Chemistry, University of Sfax, B.P. 1171, 3000 Sfax, Tunisia