Role of non-conventional hydrogen bonding in controlling regioselectivity for nucleophilic aromatic substitution of 4,6-dinitroisoindoline-1,3-dione with 1,2,3-triazole isomers: a computational studies

Structural Chemistry - The nucleophilic aromatic substitution reactions of 4,6-dinitroisoindoline-1,3-dione with 1,2,3-triazole isomers, i.e., 1H-1,2,3-triazole and 2H-1,2,3-triazole, have been...     

Indolyl Linked Meta‐Substituted Benzylidenes as Novel Ligands: Synthesis,Biological Evaluation,and Molecular Docking Studies

Synthesis of indolyl linked benzylidene based meta‐substituted phenyl containing thiazolidinediones ( 4a – b ), rhodanine ( 5a – b ), and 1,3‐dicarbonyl based acyclic analogs of isoxazolidinediones ( 6a – 7b ) in an effort to develop novel α‐glucosidase inhibitors in the management of hyperglycemia for the treatment of type 2 diabetes is reported. The structure of all the novel synthesized compounds was confirmed through the spectral studies (LC–MS, ¹H‐NMR, ¹³C‐NMR, and FTIR). Comparative evaluation of these compounds revealed that the compound 5b showed maximum inhibitory potential against α‐amylase and α‐glucosidase giving an IC₅₀ value of 0.28 ± 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 5b was considered as promising candidate of this series.