<abstract xmlns="http://www.w3.org/1999/xhtml"><p>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 <italic>via</italic> 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)-4<italic>H</italic>-1,2,4-triazole-3-thiol (<bold>16</bold>) and 4-(cyclopent-1-en-3-ylamino)-5-[2-(4-chlorophenyl)hydrazinyl]-4<italic>H</italic>-1,2,4-triazole-3-thiol (<bold>12</bold>). <italic>In silico</italic> 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.</p></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.

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

Radiation Drug Research Department National Center for Radiation Research and Technology (NCRRT)

Department of Physiology, Biochemistry and Pharmacology

Acta Pharmaceutica

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Middle East respiratory syndrome coronavirus (MERS-CoV) had emerged and spread because of the worldwide travel and inefficient healthcare provided for the...

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

Pubblicato online: 16 gen 2020

Pagine: 145 - 159

Accettato: 08 ago 2019

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

Parole chiave
triazole derivatives, anti-MERS-CoV activity, MERS-CoV helicase, docking

© 2020 Nashwa Hafez Zaher et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

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

Pubblicato online: 16 gen 2020

Pagine: 145 - 159

Accettato: 08 ago 2019

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

Parole chiavetriazole derivatives, anti-MERS-CoV activity, MERS-CoV helicase, docking

© 2020 Nashwa Hafez Zaher et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Parole chiave
triazole derivatives, anti-MERS-CoV activity, MERS-CoV helicase, docking