In silico assessment of antioxidant activity and toxicity profiling of bioactive molecules from Murraya koenigii.

The antioxidant activity of curry leaves is of interest because oxidative stress is implicated in a variety of diseases, including cancer, heart disease, and neurodegenerative disorders. By scavenging free radicals and inhibiting lipid peroxidation, antioxidants can help protect cells from damage and reduce the risk of these diseases. Overall, in-silico studies suggest that curry leaves and their bioactive compounds have potent antioxidant activity. The objective of the study was to assess the antioxidant activity of the bioactive molecules from Murraya koenigii and anticipate the toxicity by in-silico research. iGEMDOCK software was used to assess the antioxidant activity. ProTox II software was used to conduct the toxicity investigations. Osthol (− 81.4863, − 81.9046 kcal/mol), mukoenineA (− 81.0417, − 78.9941 kcal/mol), murrayone(− 80.0731, − 78.9453 kcal/mol), kaempferol (− 97.0774, − 89.3534 kcal/mol), and apigenin (− 89.5291, − 108.704 kcal/mol) were found to have the highest binding energies with SOD and GPx proteins, respectively, when compared with standard (ascorbic acid; − 81.132, − 98.917 kcal/mol). All the mentioned compounds have low levels of hepatotoxicity, carcinogenicity, immunotoxicity, mutagenicity, and cytotoxicity. The bioactive molecules of Murraya koenigii have a potent antioxidant effect and low level of toxicity that gives valuable insight for optimizing lead molecules to combat free radical generation or oxidation.Article Highlights: Identification of promising bioactive molecule with potent antioxidant properties from Murraya koenigii. Evaluation of toxicity profiles of the identified compound, ensuring its potential safety for therapeutic applications Bioactive compound exhibited low levels of hepatotoxicity and carcinogenicity. Application of advanced computational methods, demonstrating their value as a robust tool for in-silico assessment and profiling [ABSTRACT FROM AUTHOR]