In silico identification of compounds from Piper sarmentosum Roxb leaf fractionated extract inhibit interleukin-6 to prevent rheumatoid arthritis
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Date
2024
Journal Title
Journal ISSN
Volume Title
Publisher
Frontiers
Abstract
Objective: Medicinal herbs with a phytonutrient background has been applied
globally as major alternatives to ameliorate the continuous increase in
rheumatoid arthritis cases worldwide. We herein aimed to critically examine
the bioactive components of the medicinal herb Piper sarmentosum Roxb leaf
fractionated extract for its potential to inhibit the influx of interleukin-6 (IL-6) in
rheumatoid arthritis.
Methods: The Schrödinger platform was employed as the main computational
acumen for the screening of bioactive compounds identified and reference
compounds subjected to molecular simulation (MDS) for analyzing the
stability of docked complexes to assess fluctuations and conformational
changes during protein–ligand interactions.
Results: The values of the simulatory properties and principal component analysis
(PCA) revealed the good stability of these phytochemicals in the active pocket of
interleukin-6 (IL-6).
Discussion: Our findings reveal new strategies in which these phytochemicals are
potential inhibitory agents that can be modified and further evaluated to develop
more effective agents for the management of rheumatoid arthritis, thereby
providing a better understanding and useful model for the reproduction and/
or discovery of new drugs for the management of rheumatoid arthritis and its
complications.
Description
Keywords
rheumatoid arthritis, interleukin-6, phytonutrient, simulation, conformational
Citation
Dao TNP, Onikanni SA, Fadaka AO, Klein A, Tran VD, Le MH, Wang C-H and Chang H-H (2024), In silico identification of compounds from Piper sarmentosumRoxb leaf fractionated extract inhibit interleukin-6 to prevent rheumatoid arthritis.