Protein Interaction Analysis and Molecular Simulation of the Anti‐Inflammatory Activities in Melaleuca cajuputi Extract Against COVID‐19.

Autor: Tjiptaningrum, Agustyas, Kurniati, Intanri, Fadilah, Fadilah, Susantiningsih, Tiwuk, Prawiningrum, Aisyah Fitriannisa, Utari, Wahyu Dian, Erlina, Linda, Li, Jian-Dong
Předmět:
Zdroj: International Journal of Inflammation; 11/28/2024, Vol. 2024, p1-12, 12p
Abstrakt: Coronavirus disease‐19 (COVID‐19) is correlated to a severe condition caused by a cytokine storm during which numerous proinflammatory cytokines, including interleukin‐6 (IL‐6) are released. IL‐6 is a critical driver in the COVID‐19 inflammatory state, and the inhibition is considered a potential treatment approach to prevent serious complications. Meanwhile, Melaleuca cajuputi is a plant with antibacterial, antiviral, anti‐inflammatory, and antioxidant activities. Therefore, this aimed to investigate the anti‐inflammatory potential of M. cajuputi in silico. Extraction of leaves was conducted by using 96% ethanol, followed by fractionation to obtain active compounds. Subsequently, LC/MS and GC/MS analyses were performed to obtain active compound profiling. Protein‐protein interaction (PPI), as well as molecular docking and dynamic analyses, were performed to examine interaction of active compounds of M. cajuputi with IL‐6. The results showed that 30 protein nodes played a significant role in COVID‐19 cytokine storm and eight active compounds had interactions with IL‐6. Among the active compounds, pinostrobin chalcone had the best delta G interaction with IL‐6. In conclusion, M. cajuputi has potential activity as an anti‐inflammatory agent against COVID‐19. [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index
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