Designing and Synthesis of Novel Fexofenadine‐Derived Hydrazone‐Schiff Bases as Potential Urease Inhibitors: In‐Vitro, Molecular Docking and DFT Investigations
Muhammad Ayaza, Aftab Alama, Zainab Zainabb, Ahmed A. Elhenawyc, Najeeb Ur Rehmand, Sajjad Ur Rahmana, Mumtaz Alia✉, Abdul Latifa, Ahmed Al‐Harrasid✉, Manzoor Ahmada✉
- aDepartment of Chemistry University of Malakand P.O. Box 18800 Dir Lower Pakistan
- bCollege of Chemistry and Materials Science Hebei Normal University Shijiazhuang 050024 China
- cChemistry Department Faculty of Science Al-Azhar University Cairo Egypt
- dNatural and Medical Sciences Research Center University of Nizwa Nizwa 616 Oman
- ✉Corresponding author
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Abstract
Abstract Thirteen novel hydrazone‐Schiff bases (3–15) of fexofenadine were succesfully synthesized, structurally deduced and finally assessed their capability to inhibit urease enzyme (in vitro). In the series, six compounds 12 (IC50=10.19±0.16 μM), 11 (IC50=15.05±1.11 μM), 10 (IC50=17.01±1.23 μM), 9 (IC50=17.22±0.81 μM), 13 (IC50=19.31±0.18 μM), and 14 (IC50=19.62±0.21 μM) displayed strong inhibitory action better than the standard thiourea (IC50=21.14±0.24 μM), while the remaining compounds displayed significant to less inhibition. LUMO and HOMO showed the transferring of charges from molecules to biological transfer and MEP map showed the chemically reactive zone appropriate for drug action are calculated using DFT. AIM charges, non‐bonding orbitals, and ELF are also computed. The urease protein binding analysis benefited from the docking studies.