Phytochemical Composition and Potential Bioactivity With ADMET Analysis of Selected Species From Myrtaceae Family

ABSTRACT Compounds derived from natural sources continue to serve as chemical scaffolds for designing prophylactic/therapeutic options for human healthcare. This study aimed to evaluate the phytochemical composition, antioxidant potential, in vitro anti‐inflammatory, antibacterial and Herbicidal activity of methanolic extracts from leaves of four medicinal plants of family Myrtaceae : Melaleuca leucadendron (MLeuME), Melaleuca linarrifolia (MLinME), Melaleuca bracteata (MBME) and Callistemone viminalis (CVME). These plants are traditionally used in various therapies in India and across the countries, but comparative analyses are limited. Major compounds identified in Melaleuca leucadendron were ( E,Z )‐nerolidol (24.7%), betulinic acid (13.6%), ribitol (8.6%), ursolic acid (6.3%), mannitol (5.0%), oleanolic acid (1.7%), threitol (1.4%) and glycerol (1.3%). The major compounds in Melaleuca linnarifolia were betulinic acid (9.9%), quinic acid (6.4%), glycerol (1.2), methyl gallate (1.0%), gallic acid (1.1%), Myo‐ inositol (2.0%) and ursolic acid (1.0%). The prominent compounds in Melaleuca bracteata were glycerol (1.2%), methyl eugenol (2.5%), quinic acid (3.1%), oleanolic acid (1.1%), betulinic acid (13.4%) and ursolic acid (4.3%), whereas shikimic acid (13.1%), quinic acid (4.5%), gallic acid (7.1%), oleanolic acid (3.0%), betulinic acid (7.3%) and ursolic acid (6.7%) were identified as the major compounds in Callistemon viminalis . Our results showed that Callistemon viminalis had the highest phenolic content (30.26 mg/g GAE). The strongest antioxidant, anti‐inflammatory and antibacterial activity was shown by Melaleuca linnarifolia methanolic extract. Herbicidal activity was shown by all extracts in a dose‐dependent manner. All the tested extracts demonstrated strong anti‐inflammatory and bactericidal activities. Methanolic extract of Melaleuca bracteata exhibited a strong allelopathic effect, indicating the most potent herbicidal potential among the tested plants. The results of molecular docking studies suggest that most of the phytocompounds show high binding affinity with the protein Human peroxiredoxin 5, indicating their strong antioxidant potential. Furthermore, ADME (absorption, distribution, metabolism and excretion), related physicochemical and pharmacokinetic properties have been assessed that support our in vitro findings. Our findings highlighted the four species as promising candidates for therapeutic applications, owing to their strong antioxidant and biological activities, as well as their potential as a source of natural antioxidants. These results provide a foundation for further research into the safe and effective use of these plants in the food and pharmaceutical sectors.