Molecular Docking and Reactive Sites Identification (Homo–Lumo, Mep) of Allicin and Diallyl Disulfide: Potential Anticancer Inhibitor

Natural products have historically made a significant contribution to pharmacotherapy, especially for cancer diseases. Garlic contains a variety of bioactive molecules with anticancer effects, including allicin and diallyl disulfide. In this study, optimization computations were performed in the Gaussian 09 W utilizing the DFT with functional B3LYP method/6-31++G(d,p) basis set for allicin and diallyl disulfide. Drug-likeness and ADME-Tox properties were examined. Molecular docking was achieved to research the biological knowledge of allicin and diallyl disulfide. The protein preferred in these computations is the crystal structure of the 5XGN, EGFR mutants T790M/C797S complex. The binding energies for the allicin and diallyl disulfide molecules-EGFR mutants T790M/C797S complex were computed as -8.3 kcal/mol and -8.2 kcal/mol respectively. Meaningful results were achieved for these two compounds.