Wira Eka Putra, Wa Ode Salma, Diana Widiastuti
This study aimed to evaluate the bioactive compounds of A. paniculata as an inhibitor against the macrophage inflammatory protein-1β (CCL-4) to avoid liver diseases. Multiple bioactive compounds from A. paniculata were screen through in silico approach. The score of binding affinity and the interaction trends among the ligands and protein were considered to determine potential hepatoprotective agents from those compounds. According to our prediction, there are four compounds of A. paniculata which may have potential as an inhibitor to the protein target, CCL-4 such as andrographidine A, bisandrographidine C, anrographidine C, and neoandrographolide. Furthermore, the ligands - residual amino acid interaction are andrographidine A - CCL4 (Van der Waals, Carbon Hydrogen Bond, Conventional Hydrogen Bond, Pi-Pi Stacked, and Pi-Alkyl); bisandrographidine C - CCL4 (Van der Waals, Conventional Hydrogen Bond, Alkyl/ Pi-Alkyl, and Unfavorable Acceptor-Acceptor); anrographidine C - CCL4 (Van der Waals, Conventional Hydrogen Bond, Carbon Hydrogen Bond, Pi-Pi Stacked, and Unfavorable Acceptor-Acceptor); neoandrographolide - CCL4 (Van der Waals, Conventional Hydrogen Bond, and Alkyl/ Pi-Alkyl). In the future, more experiments based on laboratory works is needed mainly to evaluate the specific mechanism of action of these compounds against the CCL4. © 2020 Malaysian Society for Biochemistry and Molecular Biology. All rights reserved.
Department of Biology, Faculty of Mathematics and Natural Sciences, Universitas Negeri Malang, Indonesia; Department of Biotechnology, Faculty of Mathematics and Natural Sciences, Universitas Negeri Malang, Indonesia; Department of Nutrition, Faculty of Public Health, Halu Oleo University, Indonesia; Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Pakuan, Indonesia
