Work

An integrated computational–analytical methodology combined with bioassays to investigate the biological activities of Isodon serra (Maxim.) Kudô

Year: 2026

Type: article

Abstract: This study presents an integrated computational-analytical methodology for the comprehensive analysis of the chemical constituents and biological functions of Isodon serra (Maxim.) Kudô. Through a detailed examination of 270 identified chemical constituents, including terpenoids, phenolic acids, and essential oils, this research explores their correlation with biological activities and potential therapeutic applications. Data-driven analytics facilitated the identification of 7901 biological targets and 7663 related functions, emphasizing the plant’s anti-inflammatory, antioxidant, and anticancer properties. The analysis was enhanced by statistical techniques that provided a robust framework for evaluating the interactions between the chemical constituents and their biological impacts. The ethanolic extract demonstrated superior efficacy, particularly against Staphylococcus aureus and HepG2 cancer cells. Antioxidant assays revealed a substantial increase in radical scavenging potential. These findings underscore the therapeutic potential of I. serra , offering new insights for its application in modern medicine and suggesting avenues for further pharmacological exploration. • Introduced a computational model for integrated analysis of Isodon serra (Maxim.) Kudô chemical constituents and biological functions. • Profiled 270 chemical constituents, including terpenoids, phenolic acids, and essential oils, revealing broad bioactive potential. • Discovered 7901 targets and 7663 functions related to anti-inflammatory, antioxidant, and anticancer effects.. • Ethanol extract showed stronger antibacterial activity against Staphylococcus aureus and greater anticancer effects on HepG2. • Findings support I. serra as a promising source for natural product-based therapeutics and further drug discovery..

Source: Industrial Crops and Products

DOI: 10.1016/j.indcrop.2026.122936