Inhibitory insights of strawberry (Fragaria × ananassa var. Seolhyang) root extract on tyrosinase activity using computational and in vitro analysis

Abstract The strawberry (Fragaria × ananassa var. seolhyang) is commonly used as fruit but medicinal importance for the non-edible roots which contained a pool of bioactive compounds are not yet studied against tyrosinase inhibition. This study demonstrates the potential of bioactive compounds in root and rhizome of strawberry against tyrosinase inhibition using in silico and in vitro approaches. ADMET profiling and molecular docking analysis show druglikeness for the major bioactive compounds in strawberry root extract (SRE), i.e. procyanidin, procyanidin trimer, kaempferol 3-O-(4-O-p-coumaroyl)-glucoside, neochlorogenic acid, procyanidin tetramer, and quercetin-3-O-pentoside, and docking score between −7.8 to −6.3 kcal/mol with tyrosinase, respectively. Also, these docked complexes exhibit substantial stability contributed by strong hydrogen bonding, hydrophobic interactions, and polar interactions in 100 ns molecular dynamics simulation; further supported by essential dynamics and dynamic cross-correlation matrix analysis. Also, in vitro functional assays support in silico predicted results in terms of substantial cytoprotective and cellular antioxidant potential in Raw 264.7 macrophages challenged by H2O2 as well as non-significant toxicity in zebrafish. SRE exhibits the lowest (5.8%) and highest (42.8%) inhibition at 100 and 500 μg/ml concentrations, respectively. These results advocated functional properties and tyrosinase inhibition potential of SRE and can be used in medicinal or cosmetic applications.