2-(Hetero(aryl)methylene)hydrazine-1-carbothioamides as Potent Urease Inhibitors |
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Authors: | Aamer Saeed Aqeel Imran Pervaiz A Channar Mohammad Shahid Wajahat Mahmood Jamshed Iqbal |
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Institution: | 1. Department of Chemistry, Quaid-I-Azam University, Islamabad, 45320 Pakistan;2. Centre for Advanced Drug Research, COMSATS Institute of Information Technology, Abbottabad, Postal Code 22060 Pakistan;3. Department of Bioinformatics, Fraunhofer Institute SCAI, Sankt Augustin, Germany |
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Abstract: | A small series of 2-(hetero(aryl)methylene) hydrazine-1-carbothioamides including two aryl derivatives was synthesized and tested for their inhibitory activity against urease. Compound (E)-2-(Furan-2-ylmethylene) hydrazine-1-carbothioamide (3f) , having a furan ring, was the most potent inhibitor of urease with an IC50 value of 0.58 μm . Molecular modeling was carried out through docking the designed compounds into the urease binding site to predict whether these derivatives have analogous binding mode to the urease inhibitors. The study revealed that all of the tested compounds bind with both metal atoms at the active site of the enzyme. The aromatic ring of the compounds forms ionic interactions with the residues, Ala(440), Asp(494), Ala(636), and Met(637). |
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Keywords: | molecular modeling Schiff bases thiosemicarbazones urease inhibitors |
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