Design, synthesis and molecular docking of novel triazole derivatives as potential CoV helicase inhibitors.
Identifieur interne : 000227 ( Main/Exploration ); précédent : 000226; suivant : 000228Design, 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
Affiliations:
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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></front></TEI><affiliations><list><country><li>Égypte</li></country></list><tree><noCountry><name sortKey="Altaher, Abdullah Yousef" sort="Altaher, Abdullah Yousef" uniqKey="Altaher A" first="Abdullah Yousef" last="Altaher">Abdullah Yousef Altaher</name></noCountry><country name="Égypte"><noRegion><name sortKey="Zaher, Nashwa Hafez" sort="Zaher, Nashwa Hafez" uniqKey="Zaher N" first="Nashwa Hafez" last="Zaher">Nashwa Hafez Zaher</name></noRegion><name sortKey="Mostafa, Mohammed Ismail" sort="Mostafa, Mohammed Ismail" uniqKey="Mostafa M" first="Mohammed Ismail" last="Mostafa">Mohammed Ismail Mostafa</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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