Synthesis, biological evaluation and molecular docking studies of novel benzimidazole derivatives
Singh, G; Singh, A; Verma, RK; Mall, R; Azeem, U
| HERO ID | 4923448 |
|---|---|
| In Press | No |
| Year | 2018 |
| Title | Synthesis, biological evaluation and molecular docking studies of novel benzimidazole derivatives |
| Authors | Singh, G; Singh, A; Verma, RK; Mall, R; Azeem, U |
| Journal | Computational Biology and Chemistry |
| Volume | 72 |
| Page Numbers | 45-52 |
| Abstract | A novel series of N-substituted-benzimidazolyl linked para substituted benzylidene based molecules containing three pharmacologically potent hydrogen bonding parts namely; 2,4-thiazolidinedione (TZD: a 2,4-dicarbonyl), diethyl malonate (DEM: a 1,3-diester and an isooxazolidinedione analog) and methyl acetoacetate (MAA: a β-ketoester) (6a-11b) were synthesized and evaluated for in vitro α-glucosidase inhibition. The structure of the novel synthesized compounds was confirmed through the spectral studies (LC-MS, 1H NMR, 13C NMR, FT-IR). Comparative evaluation of these compounds revealed that the compound 9b showed maximum inhibitory potential against α-amylase and α-glucosidase giving an IC50 value of 0.54 ± 0.01 μM. Furthermore, binding affinities in terms of G score values and hydrogen bond interactions between all the synthesized compounds and the AA residues in the active site of the protein (PDB code: 3TOP) to that of Acarbose (standard drug) were explored with the help of molecular docking studies. Compound 9b was considered as promising candidate of this series. |
| Doi | 10.1016/j.compbiolchem.2017.12.010 |
| Pmid | 29346072 |
| Wosid | WOS:000425081800006 |
| Is Certified Translation | No |
| Dupe Override | No |
| Is Public | Yes |
| Language Text | English |