Investigating the potency of bioactive compounds from Ficus religiosa as anti-inflammatory agent Wiji Utami (a*), Hafiz Aji Aziz (b), Dindin Nasrudin (c)
a) Chemistry Department, Faculty of Science and Technology, UIN Sulthan Thaha Saifuddin, Jambi, Indonesia.
*wijiutami[at]uinjambi.ac.id
b)Austrian-Indonesian Centre (AIC) for Computational Chemistry, Universitas Gadjah
Mada, Sekip Utara, Yogyakarta, Indonesia
c)Department of Physics Education, UIN Sunan Gunung Djati, Bandung, Indonesia.
Abstract
The previous studies explain that bioactive compounds from Ficus religiosa are known as an anti-inflammatory agent. In this research, we investigated the potency of bioactive compounds from Ficus religiosa by using molecular docking simulation between 10 bioactive compounds and the COX-2 receptor. The ten ligands were collected from www.pubchem.ncbi.nlm.nih.gov., while the receptor was taken from www.rcsb.org. The result of this study could be a reference for the research in the synthesis of the bioactive compound to minimize failure. The collected data was calculated through Autodock Vina embedded in MGL Tools 1.5.6, and these processes were performed using 100 runs of Lamarckian Genetic Algorithm (LGA). The lowest energy of complexes was visualized by using Biovia Discovery Studio Visualizer. This result proved that β-amyrin had smaller binding energy compared to the native ligand, and tied to TYR385 nad SER530 residues.
