GC–MS analysis, molecular docking, and pharmacokinetic studies of Multidentia crassa extracts’ compounds for analgesic and anti-inflammatory activities in dentistry

• Published in: Scientific reports 2024-01, Vol.14 (1), p.1876-18, Article 1876
• Main Authors: Chikowe, Ibrahim, Bwaila, King David, Ugbaja, Samuel Chima, Abouzied, Amr S.
• Format: Article
• Language: English
• Subjects: 631/114; 631/154; 639/638; Alkenes; Amines; Analgesics; Analgesics - pharmacology; Anti-Inflammatory Agents - pharmacology; Aromatic compounds; Bioactive compounds; Carboxylic acids; Dentistry; Drug development; Esters; Ethers; Fourier transforms; Gas chromatography; Gas Chromatography-Mass Spectrometry; Halides; Herbal medicine; Humanities and Social Sciences; Inflammation; Interleukin 1; Lipids; Literature reviews; Mass spectrometry; Mass spectroscopy; Molecular Docking Simulation; multidisciplinary; Oral hygiene; Pharmacokinetics; Phenols; Plant extracts; Plant Extracts - pharmacology; Rubiaceae; Science; Science (multidisciplinary); Spectroscopy, Fourier Transform Infrared
• ISSN: 2045-2322; 2045-2322
• DOI: 10.1038/s41598-023-47737-x

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.