Assessment of Phytochemical and in Silico Molecular Docking of Masularia acuminata for Dental Biofilm Inhibition
DOI:
https://doi.org/10.47430/ujmr.25102.018Keywords:
Dental biofilm, Glucosyltransferase, Masularia acuminata, oral pathogens, PhytochemicalsAbstract
Dental caries is a prevalent oral infection worldwide, caused by bacterial adherence to the tooth surface and the formation of biofilms. Prevention of adherence on tooth enamel is crucial in halting orodental progression. The objective was to investigate the anti-biofilm potential of Masularia acuminata stem extract. Methanolic stem extract was prepared by maceration. GC-MS was adopted in revealing the compounds present in the plant. Molecular docking simulation was used to reveal the affinity of the plant compounds to the active site of chain B of glycosyltransferase-I, in addition to the use of the Protein Data Bank (PDB) and AutodockVina. Protein preparation and visualization were carried out using BIOVIA Discovery Studio. The pharmacokinetics, pharmacological, and biological activities of the plant compounds were carried out using PubChem, Swiss ADME, and PASS servers. GC-MS revealed forty non-fragmental compounds. Molecular docking reveals the affinities of the compound, while the different pharmacological potentials of the lead compounds (L1-L5) are demonstrated through SwissADME. Methanolic stem extract of M. acuminata has pharmacological potential against β-glucosyltransferase-I and may be considered an alternative means for controlling oral pathogens by blocking the activities of glucosyltransferase and further preventing bacteria from adhering to tooth enamel.
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Copyright (c) 2025 Muhammed Maikarfi, Ibrahim Usman Adamu, Adisa Funmilayo Mofoluwaso, Abdulhameed Oluwatomi Alli (Author)
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