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• W3202103687 startingPage "100777" @default.
• W3202103687 abstract "A novel 5-(2-phenyl-1H-benzo[d]imidazol-1-yl)quinolin-8-ol ligand (PBIQ) ligand was used to synthesize a series of Mn(II), Co(II), Ni(II), Cu(II), and Zn(II) complexes. Elemental analysis, FTIR, 1H NMR, UV-Visible and mass spectra were utilized to characterize the newly synthesized ligand and its transition metal complexes. The antimicrobial activity of the ligand and complexes were evaluated against four bacterial and one fungal strain using the minimum inhibitory concentration method (MIC). The minimum inhibition concentration observed was compared against the standard antibiotic rifampicin and the antifungal drug fluconazole. The studies revealed that Cu(II) and Zn(II) complexes are more effective against tested bacterial and fungal strains compared to the ligand and other complexes. Molecular docking techniques revealed that the Cu(II)-PBIQ complex associated with the target protein (PDB ID: 4HL2) had a greater binding affinity with π-σ, π-alkyl and hydrophobic interactions. Density function theory (DFT) calculations were applied to evaluate the optimized geometrical structures and to calculate the global reactivity descriptors of the more active Cu(II) and Zn(II) complexes. Besides, the in-silico pharmacokinetics showed that all the examined metal complexes compounds obeyed Lipinski's Rule of five with one violation." @default.
• W3202103687 created "2021-10-11" @default.
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• W3202103687 date "2021-12-01" @default.
• W3202103687 modified "2023-09-23" @default.
• W3202103687 title "Novel transition metal complexes of 5-(2-phenyl-1H-benzo[d]imidazol-1-yl)quinolin-8-ol as active pharmacophore: Experimental and computational explorations" @default.
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• W3202103687 doi "https://doi.org/10.1016/j.cdc.2021.100777" @default.
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