Abstract:

Computers and computing methods are commonly used in biological research today. In silico-molecular docking is a highly effective technology for identifying novel ligands for proteins with established structures and is crucial in the development of structure-based medicines. Caspase 3 plays a central role in apoptosis and splits many protein substrates in the cell when activated, which leads to cell death. Since it is known that many chemotherapies drugs trigger apoptosis in cancer cells, the promotion or activation of apoptosis through targeted control of apoptosis regulators has been proposed as a promising strategy for the discovery of cancer drugs. Therefore, in this present study in silico-molecular docking was carried out to determine the binding properties of 9-octadecene, 9, 12 and methyl ester, phytol, 15-octadecatrienoic acid, 9 and 12-octadecadien acids and 9-octadecenoic acid and target Protein 1CP3 (Caspase3). The study suggests that methyl ester, 9-octadecene, 9, 12-octadecadinenoic acid, phytol, 9,12,15-octadecatrienoic acid and phytol can inhibit caspase-3. Among the various phyto-compounds, 9,12,15-octadecatrienoic acid has more possible bond interactions than other compounds. Therefore, this study can serve as evidence of in vivo cancer activity that helps these molecules to come onto the market as over-the-counter medicines.

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