Work

Synthesis and multi-target antiproliferative evaluation of novel 1,2,4-triazole-3-thione analogues against breast cancer: in silico and in vitro mechanistic insights

Year: 2025

Type: article

Abstract: studies provided molecular-level insights into the interactions of compound 6 with its biological targets. Molecular docking showed strong binding affinities through key hydrogen bonding and hydrophobic interactions within the active sites of tubulin, α-glucosidase, and aromatase. Molecular dynamics simulations over 100 ns confirmed the stability of these interactions, especially with α-glucosidase, supported by consistent RMSD, compactness, and favorable per-residue energy contributions. Overall, these findings identify compound 6 as a promising multi-target lead for further development as an anticancer agent, combining cytotoxic, enzyme-inhibitory, and antioxidant properties.

Source: RSC Advances

DOI: 10.1039/d5ra02512e