GC-MS profiling of the leaf extract of Garcinia pedunculata, molecular docking, ADME/drug likeness predictions and toxicity analysis

Abstract

Medicinal plants have long been valued for their efficacy, cultural acceptance and lower side effects. Amidst rising concerns about multidrug-resistant bacteria, there is an increasing push to identify novel plant-based drugs with unique mechanisms of action. Garcinia pedunculata, commonly used as food and traditional medicine among tribal communities in North Eastern India, was investigated for its potential medicinal properties. The study involved analyzing the phytoconstituents of the methanolic leaf extract using GC-MS (Gas Chromatography- Mass Spectrometry), which identified 30 compounds. These compounds were further evaluated through in silico studies, including drug-likeness assessments and molecular docking. Molecular docking results indicated that the compounds strongly interacted with Penicillin Binding Protein 4 (PBP4) of Staphylococcus aureus (S aureus), a well-known drug target. Notably, ethane-1,1-diol dipropanoate demonstrated favorable drug-like properties, meeting four out of five drug filters and exhibiting promising physiochemical characteristics, lipophilicity, solubility and pharmacokinetic profiles with minimal toxicity. This suggests its potential for development into novel antimicrobial formulations. Further research using animal models is underway to validate these findings in vivo.