Heliyon (Oct 2024)
Unveiling the therapeutic potential of Canavalia rosea leaves: Exploring antioxidant, anti-inflammatory, anti-arthritic, and cytotoxic activities through biological and molecular docking evaluation with DFT analysis
Abstract
Background: Canavalia rosea is a common tropical seacoast flowering plant from the family of Fabaceae which is reported as bay bean and coastal jack bean; has a wide range of therapeutic and nutraceutical properties. Aim: The present research aims to explore some pharmacological insights of the methanol extract C. rosea of leaves (MECR) and its chloroform fraction (CFCR) and n-hexane fraction (NFCR) through in-vitro and in-silico approaches. Methods: Different fractions of C. rosea were subjected to ferric reduction assay and total phenolic and flavonoid content assay to explore their antioxidant potential. The anti-inflammatory activity was assessed on the hypotonic-induced human erythrocyte-lysis model, while the protein denaturation method was applied for screening anti-arthritis properties of plant extract; and the cytotoxic activity was evaluated by brine shrimp lethality bioassay. In the in-silico study, molecular docking, pass prediction and ADME/T, analysis was used to investigate anti-arthritic, anti-inflammatory, antioxidant and cytotoxic potency of five selected compounds of C. rosea. Finally, the quantum chemical density functional test analysis was applied to investigate the chemical and physical properties of those compounds. Results: All the soluble organic extracts of C. rosea demonstrated moderate toxicity with strong antioxidants potential, in which MECR manifested the peak level of scavenging activity (2.49) on ferric reduction assay. MECR, CFCR & NFCR significantly protected lysis of human erythrocyte membrane induced by hypotonic solution, whereas MECR and CFCR were exhibited partially equal inhibitory activity. The in-vitro anti-arthritis assay, MECR, NFCR and CFCR showed strongly significant (p˂0.001) inhibitory potency at 500 μg/mL & 1000 μg/mL concentrations. The molecular docking simulations revealed strong binding of all compounds to specific receptors, with Rutin showing the highest biological reactivity followed by Daucosterol, β-Sitosterol, Stigmasterol, and Guanidine. All the compounds showed favorable reactivity patterns, with O and H atoms poised for nucleophilic and electrophilic attacks in chemical density functional calculations. Conclusion: The recent investigation suggests that C. rosea could have the potential source of antioxidant, anti-inflammatory, anti-arthritis and cytotoxic activity, prompting further investigation into their mechanisms.
