Integrating Ethnobotany and Artificial intelligence to validate the potential bioactivity of Two Medicinal Plants Traditionally used in the treatment of influenza in IBI-Village and surrounding areas, Democratic Republic of the Congo

Abstract

The research conducted an investigation into the utilization of medicinal plants for treating influenza, while also employing molecular modeling to scientifically validate their traditional applications. Informants were selected from IBI-Village and its environs using a snowball sampling technique. Data collection utilized semi-structured questionnaires and interviews. Consensus among informants and the cultural significance of the plants were assessed. A total of 40 plants employed in traditional influenza care were identified, including Cymbopogon citratus, Ocimum gratissimum, Tetradenia riparia, Eucalyptus globulus, Citrus limon, Zingiber officinalis, and Lippia multiflora. The majority of these plants were shrubs and trees. Analysis revealed that marital status influenced only the mode of recipe administration. Respondents were categorized based on ethnomedical practices: some were prescribed based on plant condition and parts used, while others focused on administration mode, preparation method, and form of use. Molecular docking demonstrated that selected compounds formed stable complexes, categorized into five classes: Neral and Eugenol (Class 1), Fenchone and Oseltamivir (Class 2), Eucalyptol and 1,8-Cineole (Class 3), (+)-Limonene (Class 4), and Zingiberene (Class 5). Neral and Eugenol formed two and four hydrogen bonds with the receptor, respectively. Molecular dynamics simulations showed around 300 amino acid residues interacting with the ligand, with specific residues like Arg_706, Val_709, Ser_712, and Arg_721 forming hydrogen bonds with Eugenol. The integration of molecular dynamics, molecular docking, and ethnobotany highlighted the potential efficacy of C. citratus and O. gratissimum against influenza at the molecular level. Formulating pharmaceuticals based on essential oils from these plants could enhance influenza management.