Integrated GC–MS Characterisation, Molecular Docking, and ADMET Evaluation of Bioactive Compounds from the Methanolic Extract of Barleria longiflora L.f.
B. Anandharaj
Department of Botany, Annai Vailankanni Arts and Science College, Thanjavur, 613007, Tamil Nadu, India.
D. Kandasami
Department of Zoology, National College (Autonomous), Tiruchirappalli, 620001, Tamil Nadu, India.
N. Prakash
Department of Chemistry, Annai Vailankanni Arts and Science College, Thanjavur, 613 007, Tamil Nadu, India.
P. Raja
The Rapinat Herbarium and Center for Molecular Systematics, St. Joseph's College (Autonomous), Tiruchirappalli, 620 002, Tamil Nadu, India.
D. Priyanka
Department of Botany, Sri Saradha College for Women, Perambalur, Pin: 621 113, Tamil Nadu, India.
C. Ganapathy
Department of Microbiology, JJ College of Arts and Science (Autonomous), (Affiliated to Bharathidasan University, Tiruchirappalli), Pudukkottai, 622 422, Tamil Nadu, India.
R. Murugan
Department of Botany, Government Arts and Science College (Autonomous), Kumbakonam, 612002, India.
Shagufta Rashid
Department of Botany, Faculty of Science, Annamalai University, Chidambaram, 608002, Tamil Nadu, India.
M. Sathish *
Department of Botany, JJ College of Arts and Science (Autonomous), Pudukkottai, 622 422, Tamil Nadu, India.
*Author to whom correspondence should be addressed.
Abstract
Plants are important sources of structurally diverse bioactive compounds with potential relevance to drug discovery. Barleria longiflora L.f., a member of the family Acanthaceae, has reported traditional medicinal uses, but its phytochemical profile and predicted pharmacological potential remain insufficiently characterised. This study evaluated the methanolic extract of B. longiflora through preliminary phytochemical screening, gas chromatography-mass spectrometry (GC-MS), molecular docking and in silico ADMET analysis. Qualitative phytochemical screening indicated the presence of tannins, alkaloids, carbohydrates, glycosides and steroids, whereas flavonoids, proteins, saponins, triterpenoids and starch were not detected. GC-MS analysis identified three major compounds: oleic acid, stearic acid and palmitic acid, with peak areas of 76.15%, 22.44% and 1.41%, respectively, and retention times of 6.465, 8.242 and 11.977 min. The identified compounds were docked against selected target proteins, namely Aldose Reductase Enzyme (2FZD), the extracellular domain of human HER2 (1N8Z), Cyclooxygenase protein (6COX) and Sterol Carrier Protein-2 (1PZ4), using AutoDock Vina. Among the evaluated targets, Aldose Reductase showed comparatively stronger predicted binding interactions, with binding affinities of -5.6 kcal/mol for oleic acid, -7.3 kcal/mol for stearic acid and -6.1 kcal/mol for palmitic acid. ADMET prediction indicated molecular weights below 500 g/mol, high intestinal absorption and a bioavailability score of 0.85 for all three compounds. Palmitic acid was predicted to cross the blood-brain barrier, whereas oleic acid and stearic acid were not. Overall, the findings indicate that B. longiflora contains bioactive fatty acids with predicted drug-like properties and ligand-protein interaction potential, supporting further experimental validation in future studies.
Keywords: Barleria longiflora L.f., GC-MS, methanolic extract, phytochemical screening, molecular docking, ADMET prediction, oleic acid, stearic acid, palmitic acid, aldose reductase, pharmacokinetic properties.