Antioxidant Properties of Sundarban’s Plants: Molecular Docking, Drug-likeness, Pharmacokinetics and Toxicological Profiles of Bio-active Phytochemicals

Abstract

Sundarbans is a mangrove forest with plants containing compounds that exhibit various pharmacological properties, including antioxidant activity. This study used computational analysis to assess the antioxidant activity, binding potential, pharmacokinetics, drug-likeness, and several toxicities of phytochemicals from Sundarbans plants for potential treatments of oxidative damage. The findings revealed that compounds such as Rutin (RTN), Amentoflavone (AFE), Procyanidin (PYN), Lutein (LTN), Asiatic Acid (AC), Lupeol Caffeate (LCE), and Ursolic Acid (UA) showed significant antioxidant activity as well as higher binding potential –8.3, –8.9, –10.2, –8.5, –9.9, –9.6, and –10 kcal/mol, respectively. Additionally, these compounds demonstrated higher hydrogen bond (HB) formation, which is crucial for developing new drugs. Pharmacokinetic analysis showed RTN’s excellent solubility and bioavailability, while AFE, LCE, and PYN had moderate solubility. AC, AGN, and DGN exhibited high gastrointestinal absorption, with DGN having a blood-brain barrier, indicating neurological potential. All compounds demonstrated good intestinal absorption. None of the compounds inhibited cytochrome P450 enzymes, reducing drug-drug interaction risks. Toxicity predictions indicated most compounds were non-toxic, except UA, which showed hepatotoxicity, but no AMES toxicity or skin irritation was observed. These findings suggest that these compounds are promising bioactive agents for medicinal use, but further in vitro and in vivo studies, along with clinical investigations, are necessary to confirm their therapeutic potential and clarify their mechanisms of action.