Design, synthesis, mechanistic studies and in silico ADME predictions of benzimidazole derivatives as novel antifungal agents.
Clicks: 445| ID | 108596 |
|---|---|
| Ref. Key (ref-key) | morcoss2020designbioorganic use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager |
| Authors | Morcoss, Martha M;Abdelhafez, El Shimaa M N;Ibrahem, Reham A;Abdel-Rahman, Hamdy M;Abdel-Aziz, Mohamed;Abou El-Ella, Dalal A; |
| Abstract | Herein, novel three series of benzimidazole scaffold bearing hydrazone, 1,2,4-triazole and 1,3,4-oxadiazole moieties 1-3, 4a-j, 6a-c and 7 derivatives were designed, synthesized and evaluated for their antimicrobial activity. The structures of the prepared compounds were assigned using different spectroscopic techniques such as IR, H NMR, C NMR and elemental analyses. Compounds 3, 4a, 4e and 4f exhibited remarkable antifungal activity against C. albicans and C. neoformans var. grubii with MIC values ranging from 4 to 16 μg/mL. Furthermore, they were not cytotoxic against red blood cells and human embryonic kidney cells at concentration up to 32 μg/mL. The study was expanded to forecast the mechanism of action of the prepared compounds and determine sterol quantitation method (SQM) by spectrophotometric assay. On the other hand, compound 4e showed the highest inhibitory activity against lanosterol 14α-demethylase (CYP51) with IC value = 0.19 μg/mL compared to fluconazole as reference IC value = 0.62 μg/mL. Also, compounds 4d and 4f exhibited mild to moderate antibacterial activity. Moreover, molecular docking of the active target compound 4e in active site of lanosterol 14α-demethylase (CYP51) revealed that docking scores and binding mode are comparable to that of co-crystallized ligand confirming their antifungal activity. In silico ADME prediction investigations also forecasting the drug-like characters of these compounds. |
| Raw Reference | |
| Journal Name | Bioorganic chemistry |
| Published | in : 2020 with DOI : S0045-2068(20)30546-0 on pages: 103956 |
| Citations | Citations not found |
| URL |
Link:
S0045-2068(20)30546-0
|
| Keywords | Antimicrobial activity; molecular docking; benzimidazole; adme prediction; |
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