Accessing remote sulfonylated 8-aminoimidazo[1,2-a]pyridine derivatives: copper(II)-catalyzed synthesis, DFT calculations and docking studies.

Authors

Suman Kumar Joardar, Gunturu Prabhakar Rao, Jakkani Soumya, Soumen Dey, Sk Shamim Islam, Sohini Basu, Joydeep Ray, Arnab Roy, Mrinalkanti Kundu, Taraknath Kundu

Published in

Organic & biomolecular chemistry. Oct 19, 2026. Epub Oct 19, 2026.

Abstract

An efficient base-free approach for the remote C5-H sulfonylation of 8-aminoimidazo[1,2-a]pyridine (8-AIP) derivatives with sulfonyl chloride has been described under Cu^II-catalysis without an external oxidant. This strategy shows high conversion efficiency, a broad substrate scope, and good tolerance towards different functional groups. Furthermore, mechanistic investigations suggest that a single-electron-transfer process is involved in this C-S cross-coupling reaction. Considering that imidazopyridine derivatives and their analogues are known to be pharmacological agents for treating cancers through inhibition of the tankyrase-2 (TNKS-2) enzyme, docking studies were performed to understand the binding potential of our compounds to this protein, and the results revealed that several compounds had higher predicted binding energies than the crystal-bound ligand. Accordingly, our findings offer plausible mechanistic insights into the radical aromatic substitution of remote C-H bonds and open new avenues for the rational design of novel, drug-like molecules as potent TNKS-2 inhibitors.

PMID:
42894904
Bibliographic data and abstract were imported from PubMed on 19 Oct 2026.

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