Design space optimization for the extraction of anti-thrombin-rich phenolics and flavonoids from Justicia adhatoda L. using response surface methodology and in silico validation of their anti-thrombin activity
Anti-thrombotic activity; Antioxidant; In silico; Justicia adhatoda; Phenolicsflavonoids
The study focused on optimizing the extraction of anti-thrombin phenolics and flavonoids from the stem and flower ofJusticia adhatoda(JA) using response surface methodology (RSM). Key factors utilized for the optimization included HCl concentration (0.11N), extract concentration (50150mg/mL), methanol proportion (0100%), and incubation temperature (32 2C for hot and 6 2C for cold). Fluorescence microscopy identified plant parts enriched with pharmacologically active compounds. The optimized extracts demonstrated substantial levels of phenolics, flavonoids and thrombin inhibitory activity across all samples. Antioxidant activity was measured using the DPPH and ABTS radical scavenging assays. Furthermore, multivariate optimization enhanced the antioxidant properties of the extracts. LCMS analysis of the optimized extracts fromJA(stem and flower) identified the presence of 22 compounds, with anti-thrombin polyphenols and flavonoids predominating, constituting approximately 30% and 35%, respectively. In silico studies, including molecular docking and dynamic simulations, revealed that the flavonoid Naringenin (?4.868kcalmol?1) had a higher inhibitory potential against the thrombin protein compared to the reference drug Dabigatran (?4.269kcalmol?1). This study demonstrated that flavonoids with significant anti-thrombin activity can be effectively extracted fromJ. adhatodastem and flower using this optimized extraction procedure. The Author(s), under exclusive licence to the Institute of Chemistry, Slovak Academy of Sciences 2025.
Paul, Annika Maria; Nag, Anish; Niranjan, Vidya; Pooja, S.
Chemical Papers;Volume;79;Issue;11;pp.7917-7937
Springer Science and Business Media Deutschland GmbH
Restricted Access; Hardcopy may be available in the library
https://doi.org/10.1007/s11696-025-04296-x https://www.scopus.com/pages/publications/105014628355?origin=resultslist
Paul A.M., Department of Life Sciences, CHRIST University, Bangalore, 560029, India; Nag A., Department of Life Sciences, CHRIST University, Bangalore, 560029, India; Niranjan V., Research and Development, MIT Vishwaprayag University, Solapur, India; Pooja S., Department of Biotechnology, R V College of Engineering, Bangalore, 560059, India