In silico identification of compounds from Piper sarmentosum Roxb leaf fractionated extract inhibit interleukin-6 to prevent rheumatoid arthritis

Tran Nhat Phong Dao; Sunday Amos Onikanni; Adewale Oluwaseun Fadaka; Ashwil Klein; Van De Tran; Minh Hoang Le; Chih-Hao Wang; Hen-Hong Chang

doi:10.3389/fphar.2024.1358037

In silico identification of compounds from Piper sarmentosum Roxb leaf fractionated extract inhibit interleukin-6 to prevent rheumatoid arthritis

Front Pharmacol. 2024 Mar 21:15:1358037. doi: 10.3389/fphar.2024.1358037. eCollection 2024.

Authors

Tran Nhat Phong Dao^{1

2}, Sunday Amos Onikanni^{3

4}, Adewale Oluwaseun Fadaka⁵, Ashwil Klein⁵, Van De Tran⁶, Minh Hoang Le², Chih-Hao Wang^{3

7}, Hen-Hong Chang^{1

8

9}

Affiliations

¹ Graduate Institute of Integrated Medicine, College of Chinese Medicine, China Medical University, Taichung, Taiwan.
² Faculty of Traditional Medicine, Can Tho University of Medicine and Pharmacy, Can Tho, Vietnam.
³ College of Medicine, Graduate Institute of Biomedical Sciences, China Medical University, Taichung, Taiwan.
⁴ Department of Chemical Sciences, Biochemistry Unit, Afe-Babalola University, Ado-Ekiti, Nigeria.
⁵ Department of Biotechnology, University of the Western Cape, Bellville, South Africa.
⁶ Department of Health Organization and Management, Can Tho University of Medicine and Pharmacy, Can Tho, Vietnam.
⁷ Graduate Institute of Cell Biology, China Medical University, Taichung, Taiwan.
⁸ Chinese Medicine Research Center, China Medical University, Taichung, Taiwan.
⁹ Department of Chinese Medicine, China Medical University Hospital, Taichung, Taiwan.

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.

Keywords: conformational; interleukin-6; phytonutrient; rheumatoid arthritis; simulation.

Grants and funding

The author(s) declare financial support was received for the research, authorship, and/or publication of this article. This research study was funded by the National Science and Technology Council (MOST 111-2320-B-039-057).