3,4-Dimethoxybenzohydrazide derivatives as antiulcer: Molecular modeling and density functional studies.
3,4-Dimethoxybenzohydrazide derivatives (1-25) have been synthesized and evaluated for their urease inhibitory potential. Among the series, compounds 2, 3, 4 and 5 with IC50 values 12.61 ± 0.07, 18.24 ± 0.14, 19.22 ± 0.21, and 8.40 ± 0.05 µM, respectively, showed excellent urease inhibitory potentials when compared with standard thiourea (IC50 value 21.40 ± 0.21 µM). Compounds 1, 6, 8, 18, 19 and 20 also showed good to moderate inhibition, while the remaining compounds were found to be completely inactive. The structures of compounds 6 and 25 were confirmed through X-ray crystallography while the structures of remaining compounds were confirmed through ESI-MS and 1H NMR. Molecular docking studies were performed understand the binding interactions with enzyme active site. The synthesized compounds were evaluated for cytotoxicity and found to be nontoxic.
['Taha|Muhammad|M|', 'Ismail|Nor Hadiani|NH|', 'Zaki|Hamizah Mohd|HM|', 'Wadood|Abdul|A|', 'Anouar|El Hassane|EH|', 'Imran|Syahrul|S|', 'Yamin|Bohari M|BM|', 'Rahim|Fazal|F|', 'Ali|Muhammad|M|', 'Khan|Khalid Mohammed|KM|']
D000897:Anti-Ulcer Agents D001665:Binding Sites D020134:Catalytic Domain D018360:Crystallography, X-Ray D006834:Hydrazines D020128:Inhibitory Concentration 50 D009682:Magnetic Resonance Spectroscopy D013058:Mass Spectrometry D008958:Models, Molecular D008968:Molecular Conformation D062105:Molecular Docking Simulation D013329:Structure-Activity Relationship D014510:Urease
3,4-Dimethoxybenzohydrazide Docking study Cytotoxicity DFT Synthesis Urease inhibition X-rays analysis