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Evaluation of the thiazole Schiff bases as \upbeta -glucuronidase inhibitors and their in silico studies |
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| Authors: | Khalid Mohammed Khan Aneela Karim Sumayya Saied Nida Ambreen Xayale Rustamova Shagufta Naureen Sajid Mansoor Muhammad Ali Shahnaz Perveen M Iqbal Choudhary Guillermo Antonio Morales |
| Institution: | 1. H. E. J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karcahi?, 75270, Pakistan 2. Department of Chemistry, University of Karachi, Karachi?, 75270, Pakistan 3. Atta-ur-Rahman School of Applied Biosciences, National University of Sciences and Technology (NUST), H-12?, Islamabad, Pakistan 4. Department of Chemistry, COMSATS Institute of Information Technology, Abbottabad?, 22060, KPK, Pakistan 5. PCSIR Laboratories Complex, Karachi, Shahrah-e-Dr. Salimuzzaman Siddiqui, Karachi?, 75280, Pakistan 6. Department of Biochemistry, Faculty of Science, King Abdulaziz University, Jeddah, Saudi Arabia 7. Morales Consulting LLC, 10179 N Pitchingwedge Ln, Oro Valley, AZ, 85737, USA |
| Abstract: | Twenty eight (28) derivatives 2–29 were synthesized and four analogs were found to exhibit single-digit $\hbox {IC}_{50}$ values as $\upbeta $ -glucuronidase inhibitors. Molecular modeling indicates that three factors: substituent R, lone pair on the nitrogen of azomethine part, and the interactions made by the main skeleton of the molecule, determined the enzyme inhibitory potential of these compounds. The planar conformation of the molecules allows them to fit deep inside the pocket while blocking the entry of other physiological substrates seems to play an important role in their activity. |
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