Design, synthesis and molecular docking of novel triazole derivatives as potential CoV helicase inhibitors.
Identifieur interne : 002485 ( Ncbi/Curation ); précédent : 002484; suivant : 002486Design, synthesis and molecular docking of novel triazole derivatives as potential CoV helicase inhibitors.
Auteurs : Nashwa Hafez Zaher [Égypte] ; Mohammed Ismail Mostafa [Égypte] ; Abdullah Yousef AltaherSource :
- Acta pharmaceutica (Zagreb, Croatia) [ 1846-9558 ] ; 2020.
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.
DOI: 10.2478/acph-2020-0024
PubMed: 31955138
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Abdullah Yousef Altaher<affiliation><nlm:affiliation>Department of Physiology, Biochemistry and Pharmacology, College of Veterinary Medicine, King Faisal University Alhasa, Kingdom of Saudi Arabia.</nlm:affiliation>
<wicri:noCountry code="subField">Kingdom of Saudi Arabia</wicri:noCountry>
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<front><div type="abstract" xml:lang="en">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.</div>
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