Synergistic Potential Combination of Lantana camara, Chromolaena odorata, and Tithonia diversifolia with Simplex Lattice Design Approach Antioxidant Bioactivity using In Vitro and In Silico
Ajie Darwansya1, Daniel Alfarado2, Budi Eko Wahyudi3, Maritza Aurelia Siregar1, Fitrah Amini4

1. Undergraduate program Chemistry Education, Faculty of Teaching and Education, Sriwijaya University
2. Chemistry Education Laboratory, Faculty of Teaching and Education, Sriwijaya University
3. Biology Education Laboratory, Faculty of Teaching and Education, Sriwijaya University
4. Chemistry Education Department, Faculty of Teaching and Education, Sriwijaya University

Abstract

The combination of medicinal plants has emerged as a potential strategy in the development of natural antioxidant agents through synergistic effects among phytocomponents. This study aims to evaluate the synergistic potential of combinations of extracts from lantana camara, chromolaena odorata, and tithonia diversifolia and to identify the bioactive compounds responsible for antioxidant activity through in vitro and in silico approaches. Optimization of the combination formula of the three extracts was carried out using simplex lattice design (SLD) for antioxidant activity measured by three different methods: ferric reducing antioxidant power (FRAP), 2,2-diphenyl-1-picrylhydrazyl (DPPH), and 2,2-azino-bis(3-ethylbenzothiazoline-6-sulfonic aacid) (ABTS). In silico studies were conducted on compounds identifiedin these plants from the PubChem and knapsack database, targeting the xanthine oxidase enzyme (PDB ID: 3NVY) as a protein target for the antioxidant mechanism. The result showed that the SLD approach successfully identified combination formulas that produced higherantioxidant activity compared to single extracts, and ABTS methods were obtained in the formula with a composition dominated by tithonia diversifolia in the extract combination. Further in silico analysis revealed that compound present in the three plants exhibit strong binding affinity to the target protein, with stable molecular interaction via hydrogen and hydrophobic binds.these finding confirm that the combination of lantana camara, chromolaena odorata, and tithonia diversifolia holds promising synergistic potential as a source of natural antioxidants.

Keywords: Lantana camara- Chromolaena odorata- Tithonia diversifolia- synergistic- Simplex Lattice Design- antioxidant- molecular docking

Topic: Organics Chemistry