Synthesis, Spectroscopic Characterizations of Novel Norcantharimides, Their ADME Properties and Docking Studies Against COVID-19 Mpr°

Hamdi Özkan; Şevki Adem

doi:10.1002/slct.202001123

Synthesis, Spectroscopic Characterizations of Novel Norcantharimides, Their ADME Properties and Docking Studies Against COVID-19 M^pr°

ChemistrySelect. 2020 May 14;5(18):5422-5428. doi: 10.1002/slct.202001123. Epub 2020 May 12.

Authors

Hamdi Özkan¹, Şevki Adem²

Affiliations

¹ Department of Chemistry, Faculty of Science Gazi University 06500 Ankara Turkey.
² Department of Chemistry, Faculty of Science Çankırı Karatekin University 18100 Çankırı Turkey.

Abstract

A series of novel Norcantharimide derivatives were synthesized and their structures were characterized by FTIR, ¹H and ¹³C NMR spectroscopy as well as elemental analyses. The absorption, distribution, metabolism and excretion (ADME) properties of the synthesized molecules were investigated. The results obtained in silico demonstrated that these molecules can be considered as orally active drug candidates due to their physicochemical properties. Also, docking studies demonstrated that all derivatives exhibit a good theoretical affinity with MolDock Score in between 124-138 against the main protease of Coronavirus Disease 2019 (COVID-19 M^pr°) that caused worldwide epidemics. We believe that newly synthesized norcantharimide derivatives can guide many future studies in organic synthesis, medicine and pharmaceutical applications.

Keywords: ADME; COVID-19 Mpr°; Cantharidin; Drug design; Medicinal chemistry; Molecular docking studies; Norcantharidin; Norcantharimide.