Anti-Inflammatory Potential of Cat^s Whiskers Leaf (Orthosiphon stamineus) through inhibition of NF-kB and INOS proteins: in silico study. Rizqi Zidni Hidayati1, Masruri2, and Widodo1*
1Biology Departement, Faculty of Mathematic and Natural Science, Universitas Brawijaya Malang, Indonesia.
2Chemistry Departement, Faculty of Mathematic and Natural Science, Universitas Brawijaya Malang, Indonesia.
*)Corresponding author: widodo[at]ub.ac.id
Abstract
ABSTRACT. Inflammation is a physiological response in humans to foreign organisms, including pathogens, dust particles, bacteria, and viruses. An exaggerated inflammatory response leads to pathological conditions, including atherosclerosis, autoimmune disorders, neurodegenerative diseases, and cancer. Extract leaves O.stamineus to have the potential to be anti-inflammatory. This study aimed to determine the potential of O.stamineus as an inhibitory anti-inflammatory through NF-kB and INOS proteins with an in silico approach. Screening of phytochemical compounds using the LCHRMS tool, molecular docking was carried out using the Discovery Studio 2019 and PyRx 8.0 software, and molecular dynamics were carried out using the WebGRO website. The results of the phytochemical screening contained 28 compounds contained in the leaves of O.stamineus. NF-kB protein binds to trifolin (-6.6 kcal/mol) and ursolic acid (-7.2 kcal/mol) ligands. The iNOS protein binds with pinostrobin (-9.2 kcal/mol) and pinocembrin (-9.2 kcal/mol) ligands. NF-kB and INOS proteins have stable molecular dynamic activity. This study concludes that several compounds contained in the leaf of O.stamineus can inhibit NF-kB and INOS proteins so that they have the potential to be anti-inflammatory.
