IN SILICO PREDICTION OF ESSENTIALS OIL FROM CYMBOPOGON NARDUS AS IMMUNOMODULATOR IN RHEUMATOID ARTHRITIS

HERYANTO SLAMET; ESTI MUMPUNI; SHIRLY KUMALA; NOVI YANTIH; SAFIRA NAFISA; DESI NADYA AULENA; YATI SUMIYATI

doi:10.22159/ijap.2022.v14s3.23

Authors

HERYANTO SLAMET Faculty of Pharmacy, Universitas Pancasila, South Jakarta, DKI Jakarta, 12640, Indonesia
ESTI MUMPUNI Faculty of Pharmacy, Universitas Pancasila, South Jakarta, DKI Jakarta, 12640, Indonesia
SHIRLY KUMALA Faculty of Pharmacy, Universitas Pancasila, South Jakarta, DKI Jakarta, 12640, Indonesia
NOVI YANTIH Faculty of Pharmacy, Universitas Pancasila, South Jakarta, DKI Jakarta, 12640, Indonesia
SAFIRA NAFISA Faculty of Pharmacy, Universitas Pancasila, South Jakarta, DKI Jakarta, 12640, Indonesia
DESI NADYA AULENA Faculty of Pharmacy, Universitas Pancasila, South Jakarta, DKI Jakarta, 12640, Indonesia
YATI SUMIYATI Faculty of Pharmacy, Universitas Pancasila, South Jakarta, DKI Jakarta, 12640, Indonesia

DOI:

https://doi.org/10.22159/ijap.2022.v14s3.23

Keywords:

Rheumatoid arthritis, Cymbopogon nardus, In silico, Molecular docking, Essentials oils

Abstract

Objective: Rheumatoid arthritis (RA) is an autoimmune disease involving the synovial lining of the major joints. Our study involves bioactive compounds of Cymbopogon Nardus as possible Rheumatoid arthritis drugs in silico targeted TNF-α, JAK1/2, JAK3, PAD4, and DHFR.

Methods: Using computational docking and receptors from the Protein Data Bank (PDB) files 2AZ5, 3EYG, 3LXY, 1DLS, and 1WDA. Molegro Virtual Docker 6.0 was utilized to undertake an in silico anti-arthritis drugs study. ChemDraw 3D was utilized to minimize the ligand's energy before docking, and the structures Native Ligand were employed as positive control medications. A pharmacokinetic and toxicological study was performed using SwissADME (ADME) and PK-CMS.

Results: Using the Moldock SE mechanism calculates the binding (atom) energies of each protein (Enzyme) and each ligand at the least energetic conformation state. Docking results of ten tested bioactive compounds have not displayed the Lowest rerank score scores and best fit within the prominent active site residues.

Conclusion: The Essentials oils from Cymbopogon nardus have not effectively suppressed the Rheumatoid Arthritis pathway through inhibition of TNF-α, JAK1/2, JAK3, PAD4, and DHFR which can serve as potential lead compounds for the development of new drugs for the treatment of Rheumatoid Arthritis.

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