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

Ronny Lesmana (Universitas Padjadjaran)
Filza Yulina Ade (Universitas Padjadjaran)
Yuni Susanti Pratiwi (Universitas Padjadjaran)
Hanna Goeanawan (Universitas Padjadjaran)
Nova Sylviana (Universitas Padjadjaran)
Sandra Megantara (Universitas Padjadjaran)
Susianti Susianti (Universitas Padjadjaran)
Vita Murniati Tarawan (Universitas Padjadjaran)
Purwo Sri Rejeki (Universitas Airlangga)
Hamidie Ronald Daniel Ray (Universitas Pendidikan Indonesia)
Unang Supratman (Universitas Padjadjaran)

Indonesian Journal of Science and Technology
Vol 7, No 1 (2022): IJOST: VOLUME 7, ISSUE 1, April 2022

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.