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Synthesis, Biological Evaluation and Molecular Docking Studies of Novel Benzimidazole Derivatives

Synthesis, Biological Evaluation and Molecular Docking Studies of Novel Benzimidazole Derivatives

Gagandeep Singh, Amanjot Singh, Raman K Verma, Rajiv Mall, Uzma Azeem

Comput Biol Chem. 2018 Feb;72:45-52.

PMID: 29346072

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.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AS23111	Malonate Standard for IC			Price

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