Enhancement of catalytic activity using CoFeLDH for the formation of biologically active diaryl sulfide and propargylamine derivatives: molecular docking, DFT, dynamics, and ADMET analyses of their biocidal and anti-diabetic activities.

ABSTRACT: Synthetic clays known as layered double hydroxides (LDHs) have gained attention owing to their diverse range of applications in various fields. LDHs consist of cationic layers that contain anions in the hydrated interlayer to balance the charge. Our synthetic approach has shown that CoFeLDH is a promising reusable catalyst for C-S cross-coupling and A3 coupling reactions. The synthesized compounds were investigated for antimicrobial activities against two Gram-positive bacteria (Staphylococcus aureus and Bacillus cereus) and two Gram-negative bacteria (Escherichia coli and Klebsiella pneumonia), and we obtained ethical results. To better understand the observed activities, molecular docking studies were performed to explore new anti-diabetic compounds with diffe

SUBMITTER: Islam A 

PROVIDER: S-EPMC12626088 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature