SwissADME And Toxtree Analysis of Neem (Azadirachta indica) Leaf Active Compounds

Abstract

Neem (Azadirachta indica) leaves have been used as a traditional medicinal plant and possess notable pharmacological activities. The leaves contain active compounds that act as antihyperlipidemic, antioxidant, antibacterial, anticancer, and antiobesity agents. Safety profiling of these compounds requires comprehensive evaluation using established Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) parameters. This study aims to analyze the ADMET profiles of 70 active compounds from neem leaves utilizing the SwissADME and Toxtree methods. The research employed ChemDraw for 2D and 3D structure preparation, VegaZZ for structure optimization, SwissADME for ADME prediction, and Toxtree for toxicity prediction. Out of the 70 analyzed compounds, 51 met the Lipinski's Rule of Five and pharmacokinetic criteria, while 19 compounds failed to meet these criteria. Based on toxicity predictions, 43 compounds met the safety criteria, whereas 27 exhibited potential toxicity. Thymol, Eugenol, Isopulegol, Phenylacetic acid, and 2-Methoxy-4-vinylphenol demonstrate favorable ADME profiles and are devoid of carcinogenic and mutagenic properties