Synthesis and multi-target antiproliferative evaluation of novel 1,2,4-triazole-3-thione analogues against breast cancer: <i>in silico</i> and <i>in vitro</i> mechanistic insights
Hussain A. Almasmoum, Ghassan Almaimani, Riyad A. Almaimani, Abdullatif Taha Babakr, Maha Alsunbul, Hussah Abdullah Alshwyeh, Ehab M. Zayed, Ibrahim Abdel Aziz Ibrahim, Essa M. Saied
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.