Correlation between in vitro anti-urease activity and in silico molecular modeling approach of novel imidazopyridine–oxadiazole hybrids derivatives
Shoaib Khana, Rafaqat Hussainb✉, Yousaf Khanc, Tayyiaba Iqbala, Tariq A. Azizd✉, Metab Alharbie
- aDepartment of Chemistry, Abbottabad University of Science and Technology , Abbottabad 22500 , Pakistan
- bDepartment of Chemistry, Hazara University , Mansehra 21120 , Pakistan
- cDepartment of Chemistry, COMSATS University Islamabad 45550 , Islamabad , Pakistan
- dDepartement of Agriculture, University of Ioannina , Arta , Greece
- eDepartment of Pharmacology and Toxicology, King Saud University , Riyadh , Saudi Arabia
- ✉Corresponding author
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Abstract
Abstract In the current era, a potent drug is still needed on the market for the treatment of various diseases worldwide. Researchers mainly focus on those enzymes that cause these diseases. One of the major diseases is caused by an enzyme called urease, which increases the concentration of ammonia in the body upon hydrolysis. Researchers across the globe have keen interest to synthesize the potent inhibitor for this conversion. From this perspective, hybrid analogs of imidazopyridine and oxadiazole (1–20) were designed and efficiently synthesized followed by characterizing them through varied spectroscopic methods (1HNMR, 13CNMR, and HREI-MS). In addition, in vitro analyses of the synthesized compounds were conducted to evaluate their anti-urease potency. There was significant potential in most compounds analyzed, but analogs 15, 16, and 17 (IC50 = 2.20 ± 0.10 μM, IC50 = 2.50 ± 0.10 μM, and IC50 = 2.30 ± 2.10 μM, respectively) performed exceptionally well in comparison with thiourea (IC50 = 22.30 ± 0.44 μM). The selected candidates were further investigated under a molecular docking study to confirm protein ligand interactions. In addition, energy gap (E gap) of the HOMO–LUMO was explored via density functional theory studies.