Bioactive insights into the therapeutic potential of Cissus quadrangularis in periodontitis: An in silico docking approach
H. Nilofer Farjana, G. Mohan Valiathan, Bagavad Gita Jayaraman, V. Ramya, J. Angelin Fiona, Anitha BalajiAbstract:
Background:
Periodontitis triggers the activation of immune cells in response to bacterial toxins, leading to the production of reactive oxygen species and inflammatory mediators, such as tumor necrosis factor-alpha (TNF-α) and interleukin (IL)-1 β, which cause connective tissue damage and bone loss. Phytonutrients extracted from
Objective:
The objective of this study is to identify and characterize the major bioactive phytochemicals present in the ethanolic extract of CQ using Gas Chromatography-Mass Spectrometry (GC-MS), which may provide therapeutic benefits in periodontal disease. To perform
Materials and Methods:
The ethanolic extract of the sample was analyzed using GC-MS. The biomolecules derived from CQ, namely Diethyl Phthalate, Methyl 9-octadecenoate, n-Hexadecanoic acid methyl ester, and Methyl vanillate, were subjected to molecular docking analysis using AutoDock 4.0.
Results:
Twenty-one compounds were identified from the ethanol extract of CQ by the GC-MS method. Ethanol 2-2 oxybis (32.31%) was found to be the most prevalent compound with anti-inflammatory and osteogenic properties. CQ docking with cytokine targets IL-4, IL-10, TNF-α, and transforming growth factor-beta (TGF-β) showed a potential binding energy (–5.9 kcal/mol).
Conclusion:
The integration of GC-MS profiling with