Synthesis, Molecular Docking, In Silico ADME Predictions, and Toxicity Studies of N-Substituted-5-(4-Chloroquinolin-2-yl)-1,3,4-Thiadiazol-2-Amine Derivatives as COVID-19 Inhibitors

Hanaa S Mohamed; Walaa S El-Serwy; Weam S El-Serwy

doi:10.1134/S1068162021010155

Synthesis, Molecular Docking, In Silico ADME Predictions, and Toxicity Studies of N-Substituted-5-(4-Chloroquinolin-2-yl)-1,3,4-Thiadiazol-2-Amine Derivatives as COVID-19 Inhibitors

Russ J Bioorg Chem. 2021;47(1):158-165. doi: 10.1134/S1068162021010155. Epub 2021 Mar 20.

Authors

Hanaa S Mohamed¹, Walaa S El-Serwy¹, Weam S El-Serwy²

Affiliations

¹ Department of Therapeutic Chemistry, Pharmaceutical and Drug Industries Research Division, National Research Centre, 12622 Dokki, Giza Egypt.
² Chemistry of Natural and Microbial Products Department, Pharmaceutical and Drug Industries Research Division, National Research Centre, 12622 Dokki, Giza Egypt.

Abstract

The present study aimed to synthesis N-substituted-5-(4-chloroquinolin-2-yl)-1,3,4-thiadiazol-2-amine derivatives. Molecular docking study of the synthesized compounds was carried out. COVID-19 docked with the synthesized compounds and the results indicated that the binding energies of docking 6LU7 with native ligand, and the synthesized compounds were -8.1, -8.0, -7.7, -7.5, -7.4, -7.3, -7.2, -6.7, -6.6, -6.5, and -5.4 kcal/mol.

Supplementary information: The online version contains supplementary material available at 10.1134/S1068162021010155.

Keywords: COVID-2019; N-substituted-5-(4-chloroquinolin-2-yl)-1,3,4-thiadiazol-2-amine derivatives.