Abstract
The increased interest in natural products as a source of therapeutic agents has necessitated this research work on the bioactive potential of Sechium edule (Jacq.) Sw (S. edule) leaf extract. The antimicrobial activity of the petroleum ether extract of S. edule was determined using a combined in vitro and in silico approach. Phytochemical screening revealed the presence of bioactive alkaloids, flavonoids, terpenoids, and saponins. Twenty-three (23) compounds were characterized using gas chromatography-mass spectrometry (GC-MS) analysis, the major ones being hexadecanoic acid, butyl ester (15.11%), N-benzyl-N-hexadecanamide (12.31%), hexadeca-7, 10, 13-trienoic acid (10.21%), and methyl stearate (7.62%). The extract demonstrated zones of inhibition ranging from 15 to 20 mm against Staphylococcus aureus, Escherichia coli, vancomycin-resistant enterococci, Candida albicans, and Candida stellatoidea, while Helicobacter pylori showed resistance. The minimum inhibitory concentration (MIC) was 2.5 mg/mL. The in silico drug-likeness assessment revealed that all the compounds adhered to the rule of five as defined by Lipinski. Pharmacokinetics profiling indicated good intestinal absorption, minimal cytochrome P450 inhibition, moderate clearance, and mixed toxicity. The non-toxic compounds were further screened using a molecular docking approach. The compounds had good binding affinities with microbial target proteins PDB ID: 3Q8U (S. aureus), 1FJ4 (E. coli), and 5FSA (C. albicans) with the scores varying between - 4.3 and - 7.8 kcal/mol. The scores were marginally lower than those of standard antimicrobial drugs (fluconazole and ciprofloxacin). These findings present the extract as a promising source of antimicrobial agent with a favourable pharmacokinetic profile, which should be further subjected to potential clinical prospects.