Original scientific paper

https://doi.org/10.2478/acph-2020-0024

Design, synthesis and molecular docking of novel triazole derivatives as potential CoV helicase inhibitors

NASHWA HAFEZ ZAHER ; Radiation Drug Research Department, National Center for Radiation Research and Technology (NCRRT), Egyptian Atomic Energy Authority (EAEA), Cairo, Egypt
MOHAMMED ISMAIL MOSTAFA ; Department of Pharmacology, College of Veterinary Medicine, Cairo University, Gizah, Egypt
ABDULLAH YOUSEF ALTAHER ; Department of Physiology, Biochemistry and Pharmacology, College of Veterinary Medicine, King Faisal University, Alhasa, Kingdom of Saudi Arabia

Abstract

Middle East respiratory syndrome coronavirus (MERS-CoV) had emerged and spread because of the worldwide travel and inefficient healthcare provided for the infected patients in several countries. Herein we investigated the anti-MERS-CoV activity of newly synthesized sixteen halogenated triazole compounds through the inhibition of helicase activity using the FRET assay. All new compounds underwent justification for their target structures via microanalytical and spectral data. SAR studies were performed. Biological results revealed that the most potent compounds were 4-(cyclopent-1-en-3-ylamino)-5-(2-(4-iodophenyl)hydrazinyl)-4H-1,2,4-triazole-3-thiol (16) and 4-(cyclopent-1-en-3-ylamino)-5-[2-(4-chlorophenyl)hydrazinyl]-4H-1,2,4-triazole-3-thiol (12). In silico molecular docking of the most potent compounds was performed to the active binding site of MERS-CoV helicase nsp13. Molecular docking results are in agreement with experimental findings.

Keywords

triazole derivatives; anti-MERS-CoV activity; MERS-CoV helicase; docking

Hrčak ID:

225803

URI

https://hrcak.srce.hr/225803

Publication date:

30.6.2020.

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