The current work examines the phytochemical content, antioxidant properties, and molecular interactions of Pogostemon benghalensis leaf extracts obtained using petroleum ether, chloroform, and methanol solvents. Initial phytochemical analysis showed that the methanol extract included a variety of bioactive components, including as alkaloids, triterpenoids, flavonoids, phenols, saponins, and tannins. The methanolic extract had the most phenolic (10.63 ± 1.22 mg GAE/g), flavonoid (5.10 ± 0.22 mg CE/g), and tannin (3.33 ± 0.66 mg TAE/g) content. This shows how well polar solvents may pull out antioxidant phytochemicals. FTIR spectral analysis verified the existence of essential functional groups, including hydroxyl, carbonyl, and aromatic rings, associated with phenolic and flavonoid compounds. Concurrently, GC–MS profiling delineated principal constituents, such as coumarin, β-amyrin, phytol, and fatty acids, specifically pentadecanoic and hexadecanoic acids. These chemicals are well-known for their antioxidant, antibacterial, and anti-inflammatory actions, which supports the ethnomedicinal importance of P. benghalensis. Antioxidant assays (DPPH, H2O2, and phosphomolybdenum) exhibited substantial radical scavenging activity, with the methanolic extract displaying the most powerful inhibition (IC₅₀ = 33.16 µg/mL for DPPH), thereby affirming a robust link between phenolic content and antioxidant capacity. Chloroform and petroleum ether extracts exhibited modest activity, which can be ascribed to the presence of coumarins, terpenoids, and fatty acids. Molecular docking investigations of substances produced from P. benghalensis—β-amyrin, coumarin, and γ-elemene—against antioxidant-related proteins (1OAF, 3A1F, and 1H6VS) demonstrated considerable binding affinities. β-amyrin showed the greatest binding (−11.4 kcal/mol) with 1H6VS, making stable hydrophobic and hydrogen-bond interactions with residues including Asp82, Gln78, and Trp411. Pogostemon benghalensis is a potentially natural source of bioactive chemicals with antioxidant and anti-inflammatory properties. Additional research on isolation, structural analysis, and in vivo validation is necessary to enhance its medicinal applications.
Keywords: Pogostemon benghalensis, phytochemical screening, antioxidant activity, FTIR, GC–MS, molecular docking, β-amyrin, coumarin, phenolics
How to cite this article: Manikandan T, Thirumurugan A, Pavithra S, Ramya G, Lakshmi Prabha A, Molecular docking studies, phytochemical profiling, and antioxidant activity assessment of bioactive compounds derived from Pogostemon benghalensis Brum.f. Kunth. Int J Drug Deliv Technol. 2026;16(2s): 473-494; DOI: 10.25258/ijddt.16.473-494