Phytochemical Profiling, In Vitro and In Silico Studies of Artocarpus Heterophyllus (Jackfruits) for Antioxidant Properties

Herein, bioactive compounds and antioxidant activity of Artocarpus heterophyllus ( A. heterophyllus ) fruits have been evaluated using in vitro and in silico studies. The total phenolic content (TPC) and total flavonoid content (TFC) were assessed using UV‐spectrophotometer. The highest TPC (245.754 ± 0.077 mg GAE/g) and TFC (104.663 ± 0.05 mg QE/g) were found in ethanol extract and ethyl acetate fraction respectively. The UHPLC technique tentatively identified eleven bioactive compounds including rutin, myricetin, fisetin, apigenin, quercetin, diosmetin, fumaric acid, chlorogenic acid, p‐coumaric acid, betulinic acid, and betulin in A. heterophyllus fruits. Among the crude ethanol and fractions, ethyl acetate fractions displayed remarkable antioxidant activity with IC 50 = 1.284 ± 0.754 µg/mL in DPPH assay and IC 50 = 9.314 ± 0.458 µg/mL in H 2 O 2 assay as compared to gallic acid (IC 50 = 1.765 ± 0.769 µg/mL) and ascorbic acid (IC 50 = 20.012 ± 0.546 µg/mL) respectively. Furthermore, all eleven compounds were subjected to molecular docking analysis. In molecular docking study, rutin exhibited excellent binding affinity (−11.11 kcal/mol) than other compounds and two reference antioxidant molecules likely gallic acid (−5.69 kcal/mol), ascorbic acid (−5.50 kcal/mol) within binding pocket of peroxidase (HRP) protein. Moreover, rutin‐peroxidase displayed excellent stability via MD simulation (500 ns), MMBGSA, FEL, and PCA analyses. Thus, our study demonstrated promising antioxidant activity of ethyl acetate fraction having good amount of polyphenols obtained from A. heterophyllus raw fruits, which could be developed as antioxidant formulation in future after in vivo and clinical efforts.