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

Abstract

<jats:title>Abstract</jats:title><jats: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 <jats:italic>via</jats: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<jats:italic>H</jats:italic>-1,2,4-triazole-3-thiol (<jats:bold>16</jats:bold>) and 4-(cyclopent-1-en-3-ylamino)-5-[2-(4-chlorophenyl)hydrazinyl]-4<jats:italic>H</jats:italic>-1,2,4-triazole-3-thiol (<jats:bold>12</jats:bold>). <jats:italic>In silico</jats: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.</jats:p>

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