Nanocatalysed green synthesis of benzo[g]chromene derivatives: DFT, docking, molecular dynamics and biological evaluation
TL;DR
This study establishes Ag2WO4 nanoparticles as an effective catalyst for sustainable benzo[g]chromene synthesis and identifies 4f and 4a as promising scaffolds for further biological optimisation.
Abstract
A sustainable one-pot multicomponent protocol was developed for the synthesis of benzo[g]chromene derivatives using Ag2WO4 nanoparticles as a recyclable catalyst. This represents the first application of Ag2WO4 nanocatalysis to this scaffold, affording the products in 86–95% yields under mild aqueous ethanol conditions. The synthesised compounds were characterised using FT-IR, NMR, and mass spectrometry and evaluated for anticancer and antibacterial activities. Compound 4f exhibited the highest cytotoxicity against HeLa and MDA-MB-231 cells, with 48 h IC50 values of 36.8 and 36.9 µM, respectively. In contrast, 4a exhibited the strongest preliminary antibacterial activity against Acinetobacter baumannii (MIC = 70 µg mL−1). Complementary DFT, docking, molecular dynamics, and ADME analyses provided insights into their electronic properties, predicted binding behaviour, and pharmacokinetic limitations. Overall, this study establishes Ag2WO4 nanoparticles as an effective catalyst for sustainable benzo[g]chromene synthesis and identifies 4f and 4a as promising scaffolds for further biological optimisation.