review · Scientific Reports
Multidentia crassa is a medicinal plant used for oral healthcare in Malawi, but scientific evidence supporting its use has been limited. Chemical profiling of the plant extracts using gas chromatography-mass spectrometry and Fourier transform infrared spectroscopy identified 58 bioactive phytocompounds across functional groups including phenols, carboxylic acids, amines, and lipids. Pharmacokinetic profiling and molecular docking were used to assess the binding affinities of these compounds against dental targets, including cyclooxygenases, interleukin-1 beta receptors, odontoblast cold sensor proteins, and purinergic receptor P2X3. Among the identified molecules, stigmastan-3,5-diene demonstrated strong binding interactions relevant to pain relief and reducing inflammation. These findings offer an initial biochemical explanation for the plant's traditional dental use and suggest that its constituents may serve as leads for future herbal and conventional formulations.
Traditional herbal remedies are widely used for dental health, but their active compounds are often unknown. By identifying the specific molecules in a Malawian medicinal plant that target biological pathways for pain and inflammation, this work helps provide a scientific basis for traditional practices. It also aids the discovery of candidate compounds that could eventually lead to alternative dental treatments.
This work is at an early computational and analytical stage, identifying potential active molecules that could inform future dental therapeutics. Target users include pharmaceutical developers and herbal medicine manufacturers seeking new analgesic and anti-inflammatory compounds. Commercialisation is not imminent, as the abstract notes that extensive in vitro and in vivo testing is still required before these extracts or compounds can advance towards clinical development.
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Plant extracts have been useful for oral health or dentistry. However, only a few evidence-based justifications exist. This study evaluated Multidentia crassa (Hiern) Bridson & Verdc, one of the oral health-used plants in Malawi. Gas chromatography-mass spectrometry (GC-MS) and Fourier transform infrared (FT-IR) identified the extracts' compounds. The pharmacokinetics of the identified compounds were studied using pkCSM and SwissADME, and molecular docking studies were used to identify potential drug candidates for oral health by predicting the binding affinity of the compounds to cyclooxygenases, interleukin-1 beta receptors, odontoblast cold sensor proteins, and purinergic receptor P2X3. FT-IR analysis showed characteristic peaks of phenols, carboxylic acids, alkenes, alkyl halides, amines, esters, ethers, aromatics, and lipids. GC-MS results showed the presence of 58 bioactive phytocompounds, some of which have various pharmacological activities relevant to oral health. Molecular docking further validated stigmastan-3,5-diene's potency for analgesic and anti-inflammatory purposes. Based on a literature review, this is the first report on the bioactive compounds of M. crassa extracts showing analgesic and anti-inflammatory effects. This study's results can lead to new herbal and conventional medicines. Therefore, we recommend in vivo and in vitro studies to elucidate the pharmacological effects of the plant extracts.
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DOI: 10.1038/s41598-023-47737-x
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