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

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Ozkan H., ADEM Ş.

CHEMISTRYSELECT, vol.5, no.18, pp.5422-5428, 2020 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 5 Issue: 18
  • Publication Date: 2020
  • Doi Number: 10.1002/slct.202001123
  • Journal Name: CHEMISTRYSELECT
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier
  • Page Numbers: pp.5422-5428
  • Keywords: ADME, Cantharidin, COVID-19 M-pr degrees, Drug design, Medicinal chemistry, Molecular docking studies, Norcantharidin, Norcantharimide, DRUG DISCOVERY, CANTHARIDIN, ANALOGS, PHTHALIMIDE
  • Gazi University Affiliated: Yes

Abstract

A series of novel Norcantharimide derivatives were synthesized and their structures were characterized by FTIR, H-1 and C-13 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 degrees) that caused worldwide epidemics. We believe that newly synthesized norcantharimide derivatives can guide many future studies in organic synthesis, medicine and pharmaceutical applications.