Nano Based Thiazole as a Potent Anticancer Agent and its In-Silico Molecular Docking and ADMET Prediction Studies

Cancer is the uncontrolled proliferation of cells in the body. There are more than 250 types of cancer disease depending on incidence, development and type of tissue affected. Even though, there are several drugs present to cure the cancer, they still suffering with many side effects. In this regard, we tested a series of thiazoles 4a-l against a broad range of cancer cell lines i.e., 52 cell lines in vitro. These results unveiled that the compound 4b has exhibited potent activity against CNS, Ovarian, and Colon, Renal, Non-Small Cell Lung and Melanoma cancer. The experimental results proved that the compound 4b is exhibiting more activity against melanoma cancer cell line (SK-MEL-5) with IC₅₀ value 5.58 μM. Subsequently the 4b compound characterized by ¹H and ¹³C NMR, FTIR, Mass, UV visible spectroscopy and dynamic light scattering (DLS) studies. To find the target protein, molecular docking studies were carried out with 4b against the various proteins (PDB ID: 3OG7, 2AE4, 1SA0, 1M17, 1T2F, and 1QH4). According to the docking studies, the compound 4b exhibited remarkable potential against melanoma cancer cell (PDB ID: 2AE4) with binding energy -9.83 kcal/mol, which well corroborated with the experimental data. Drug likeness study was also performed by using insilico ADMET predictions, which proved that the compound 4b has good pharmacokinetic parameters and obeys Lipinski's "Rule of Five" and Veber Rule.