Analyzing Stability, Binding Capability and Pharmacokinetic Properties of Allyl Sulfide Combined With Cytotoxic Evaluation in Breast Cancer Cells

Abstract

Breast cancer is the most diagnosed cancer in women globally, with millions of new cases each year. AKT-1 plays a significant role in the development and progression of breast cancer, as it is a critical part of the PI3K/AKT/mTOR signaling pathway, which regulates several cellular processes. The current work was focused on assessing the structural stability and reactive potential of allyl sulfide using density functional theory method, and geometric parameters were calculated. IR and Raman frequencies were simulated, and the vibrational wavenumbers were examined. The electronic spectroscopy was determined in the gaseous phase through TD-DFT technique, and the transition allotted for allyl sulfide was σ → σ*. The calculated energy between HOMO and LUMO was 5.597 eV, confirming better stability of allyl sulfide. Allyl sulfide's electrophilic and nucleophilic characteristics, reactive zone, charge distribution across atoms, and topological properties were studied. The drug-likeness attributes of allyl sulfide were confirmed through pharmacophore studies, confirming its safety profile. Docking experiments showed that allyl sulfide had a higher binding score with the AKT-1 protein (−6.8 kcal/mol). Molecular dynamics simulation was used to evaluate the stability of the AKT-1 and allyl sulfide complex throughout a 100 ns run. The MTT assay revealed the cytotoxic effect of allyl sulfide in T47-D cells. The effectiveness of allyl sulfide as a breast cancer treatment was assessed using in silico and in vitro techniques, including docking, MD simulation, MTT assay, and the ADMET study to reveal drug safety features.