Anti-inflammatory, Antioxidant, and Antibacterial Activities with Molecular Docking Studies of Vitex Trifolia L. Targeting Human COX-2 and Peroxiredoxin-5

Vitex trifolia L. is widely used as a traditional medicine owing to its secondary metabolites. This study aimed to determine the phytochemical profiling of the ethanolic extract of V. trifolia leaves (EEVL). Additionally, biological activities were investigated, supported by molecular docking studies. The total flavonoid and phenolic contents of the EEVL were 35.25 ± 0.13 mg QE/g extract and 39.55 ± 1.43 mg GAE/g extract, respectively. The EEVL exhibits anti-inflammatory activity with a half-maximal inhibitory concentration (IC50) value of 153.59 µg/mL. The antioxidant activity of the EEVL exhibited an IC50 value of 20.41 ± 0.08 µg/mL with the 1,1-diphenyl-2-picrylhydrazyl (DPPH) radical scavenging method, a half-maximal effective concentration value of 80.85 ± 0.39 µg/mL with the cupric-reducing antioxidant capacity (CUPRAC) method, and a capacity of 180.58 mg QE/g extract with the ferric-reducing antioxidant power (FRAP) method. At 16% concentration, the EEVL exhibited an antibacterial activity against some pathogenic bacteria. Molecular docking studies reported that casticin interacts with sodium diclofenac similarly toward 1PXX. However, artemitin exhibited better affinity toward 1HD2 than ascorbic acid. Thus, the EEVL has significant potential as a natural source for treating various diseases related to inflammation, oxidation, and infection. Moreover, screening of its active compounds is necessary for further exploration.