Molecular Docking of Red Ginger Beta Pinene Compound in Dense Granules Protein-1 of Toxoplasma gondii Listiawati Oktaviani (a*), Hanum Isfaeni (b)
a) Biology Education, Jakarta State University
Jl. Rawamangun Muka, RT.11/RW.14, Rawamangun, Pulo Gadung, Kota Jakarta Timur, DKI Jakarta.
*listiawati_1312822010[at]mhs.unj.ac.id
(b) Faculty of Mathematics and Natural Sciences
Abstract
Prevention and control of toxoplasmosis involve the use of anti-toxoplasma as one of the treatment methods. Antitoxoplasma is a group of compounds that can kill or inhibit the growth of T. gondii. However, the use of anti-toxoplasma drugs faces several challenges, such as resistance and side effects caused by T. gondii to these drugs. Therefore, in facing these challenges and problems, it is essential to explore new potential chemical compounds that are effective and safe. One approach that can be used is the development of chemical compounds with innovative mechanisms of drug action, such as drugs that interact with protein targets. This research aims to evaluate the activity of the beta-pinene compound contained in red ginger as an anti-toxoplasma agent through interaction with the GRA1 protein using the in silico molecular docking method. This research utilized the three-dimensional structure of the red ginger beta-pinene compound obtained from the PubChem database and the GRA1 protein structure (pdb. ID: P13403). The jam also uses a computer with the Windows 10 64bit operating system and programs such as Autodock, Open Babel, PyRx, and the SWISS model prediction web server application. The molecular docking results between the GRA1 protein and the beta-pinene compound contained in red ginger show a low binding affinity. The binding affinity value of GRA1 and beta-pinene in red ginger is -5.1. This indicates that the beta-pinene contained in red ginger interacts with the active site of the GRA1 protein, so it has potential as an antitoxoplasma candidate. The conclusion obtained from this research is that the beta-pinene contained in red ginger interacts with the active site of the GRA1 protein, so it has the potential as an antitoxoplasma candidate, and the Beta-Pinene ligand forms five hydrophobic interactions.
Keywords: molecular docking, red ginger, toxoplasma gondii
