GC-MS characterization and biological evaluation of aqueous leaf extract of Crossandra infundibuliformis : Antibacterial, antioxidant, hemolytic, and in silico insights
The study aims to examine the phytochemical composition, antimicrobial, hemolytic, antioxidant, and potential anti-inflammatory properties of the aqueous leaf extract of Crossandra infundibuliformis (C. infundibuliformis). Fresh and shaded dried plant leaves were used for extraction using sterilized double distilled water. Qualitative and quantitative phytochemical analyses were conducted to estimate phenols, tannins, carbohydrates, and proteins. Gas chromatography mass spectroscopy (GC-MS) analysis was performed to identify bioactive compounds. Antimicrobial activity was examined against different bacteria ( Bacillus sp ., E. coli , and Klebsiella sp.). The antioxidant activity was determined using the 2,2-diphenyl-1-picrylhydrazyl (DPPH)+ radical scavenging activity. Further the haemolytic activity was evaluated to determine cytotoxicity. Selected GC-MS identified phytochemicals were further analyzed using Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) prediction and molecular docking studies against anti-inflammatory targets [Cyclooxygenase-1 (COX-1), Nuclear factor kappa-B (NF-κB), Tumor Necrosis Factor alpha (TNF-α)], with aspirin used as a reference drug. The phytochemical analysis exhibits the presence of phenols (2.8 ± 0.1 mg GAE/g), carbohydrates (28.8 ± 0.03 mg/g), and proteins (19.28 ± 0.09 mg/g). The analysis of GC- MS identified several bioactive compounds. The extract reveal greater antimicrobial activity against Klebsiella sp. compared to Bacillus sp. The DPPH + assay demonstrated dose dependent antioxidant activity with an IC₅₀ value of 43.43 µg/mL, comparison of standard ascorbic acid shown IC₅₀ value of 33.4 µg/mL. Further, the hemolytic activity remains below 45% at the highest tested concentration (10 mg/mL), indicating low cytotoxicity. Molecular docking results suggested favorable binding interactions of selected phytocompounds with COX-1, NF-κB, and TNF-α. Aqueous leaf extract of C. infundibuliformis having bioactive phytochemicals with antimicrobial, antioxidant, and potential anti-inflammatory activities, including with low hemolytic toxicity. These findings suggest that C. infundibuliformis is a promising and biocompatible therapeutic candidate. However, further experimental studies are needed to confirm its therapeutic efficacy.