In Silico Modelling, Pharmacokinetics and Pharmacological Prediction of Massularia acuminata Methanolic Stem Extract on Glucosyltransferase-I in Dental Biofilm

Abstract

Dental caries is a prevalent oral infection worldwide caused by bacterial adherence to tooth
surface and biofilms formation. Prevention of adherence on tooth enamel is crucial in halting
orodental progression. The objective was to investigate 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
revealed the affinity of the plant compounds to the active site of chain B of glycosyltransferase-
I; the best five compounds with highest affinities were labelled (L1-L5). Molecular docking
simulation of the plant compunds againts glucosyltransferase-I was carried out using protein
data bank (PDB), Autodock Vina while the protein preparation and visualisation was carried
out using BIOVIA Discovery Studio. The pharmacokinetics, pharmacological and biological
activites of the plant compounds (L1-L5) was carried out using PubChem, Swiss ADME and
PASS server,. Forty non-fragmental compounds was revealed by GC-MS. Molecular docking
shows the affinities of the compound while the different pharmacological protentials of the lead
compounds were shown through SwissADME. Methanolic stem extract of M. acuminata had
pharmacological potential against glucosyltransferase-I, and may be considered an alternative
means for controlling oral pathogens through blocking the activities of glucosyltransferase and
further prevent the bacteraials from gluing on teeth enamel.
Keywords: Masularia acuminata, oral pathogens, glucosyltransferase, dental biofilm.