In silico Evaluation of the Active Compounds of Hibiscus sabdariffa Linn as IL-11 Inhibitor

Abstract

Interleukin (IL) 11 is a pro-inflammatory and pro-fibrotic cytokine. Recently, it has been known that IL-11 inhibition can increase health and lifespan. There are still limited compounds that become IL-11 inhibitors. Hibiscus sabdariffa Linn. (HSL) is a common herbal drink in Asia with good antioxidant and anti-inflammatory properties. This in silico study aims to determine the candidate bioactive compounds in HSL that can act as IL-11 inhibitors. The Protein Data Bank (PDB) database with code 6O4O provided the IL-11 protein, while the PubChem database provided the active compound of HSL. The molecular docking results were displayed using PyMol version 1.3. The best candidates were assessed based on affinity prediction, ADMET profiles, and Lipinski’s rules of five criteria. Quercetin 3-7-diglucuronide, delphinidin 3-O-beta-D-sambubioside, and quercetin 3-rutinoside have shown strong interactions with the targeted protein IL-11 with the least docking score (-7.4~-7.0 kcal/mol). All those phytochemicals interacted with several active sites of IL-11. Quercetin 3-7-diglucuronide interacts with the amino acids Arg33, Arg40, Gly47, Asp48, His49, His161, Trp166, and Arg169. Delphinidin 3-O-beta-D-sambubioside interacts with the amino acids Arg40, Asp48, Gly158, His161, and Arg169. Quercetin 3-rutinoside interacts with the amino acids Arg40, His49, His154, His161, Asp165, and Arg169. Although drug-likeness only met one of five of Lipinski’s rules, ADMET profiles are promising and can be further investigated as possible IL-11 inhibitors within in vitro and in vivo studies to prolong the health and lifespan of mammals.