Work

Synthesis of S-aryl dithiocarbamates and its in-silico studies

Year: 2025

Type: article

Abstract: Environmentally friendly facile synthesis of aryl dithiocarbamates via a one-pot procedure by the reaction between secondary amines and carbon disulphide produced dithiocarbamates, which underwent copper-assisted intermolecular C S cross-coupling with aryl Iodides are developed. Cu 2 O is employed as a catalyst and water used as a green solvent, owing to their high reaction efficiency and benign reaction conditions in the context of green chemistry. We demonstrated detailed studies of possible intermediates, product diversification, and in-silico properties for some of the novel S -Aryl dithiocarbamates. Further, the compound 3cg possess good binding affinity towards alpha-amylase protein in comparison with Metformin. • 28 derivatives were synthesized including 9 novel S -aryl dithiocarbamate derivatives. • ADMET and Molecular docking analysis were studied for drug-likeness properties of 7 novel S -aryl dithiocarbamate derivatives. • 7 compounds found good binding affinity towards alpha-amylase protein than Metformin as a standard anti-diabetic drug. • The compound 3cg shows that higher binding affinity (−9.1 Kcal/mol) in comparison with Metformin (−4.9 Kcal/mol). • Green chemistry metrices were calculated for the synthesis of phenyl piperidine-1-carbodithioate 3aa.

Source: Results in Chemistry

DOI: 10.1016/j.rechem.2025.102257