Potential Molecular Interaction of Nutmeg’s (Myristica fragrans) Active Compound via Activation of Caspase-3

Abstract

Myristica fragrans Houtt (belongs to the Myristicaceae family) is a Maluku Island (Indonesia) native plant. The seed of M. fragrans (Nutmeg) has been used for medicinal benefits. M. fragrans also has anti-cancer properties. The goal of this research was to use computer-aided drug design to investigate the in silico molecular docking of selected nutmeg compounds against Caspase-3. Molecular docking using Malegro Virtual Docker (MVD) software Ver 5.5 was performed to investigate binding complicated models to offer information on critical drug-receptor interactions. The most potent ligand was Licarin B, which had a docking score of -103.07 kcal/mol. The Licarin B structure formed several hydrogen bonds with Trp214 and Phe250. These findings imply that the nutmeg seed contains a prospective compound that could be a great anti-cancer agent.

Comparative analysis of total flavonoid, total phenolic content, and antioxidant activity of Theobroma cacao Pod Husk extract and its derived fractions

“…The ethyl acetate fraction contains more compounds known for their anticancer activity. Myristicin and Isoelemicin can inhibit cancer cell proliferation by stimulating the Caspase-3 pathway [19]. n-Hexadecanoic acid is known for its cytotoxic properties against cancer cells through interaction with topoisomerase 1 enzyme [20].…”