Bioactive Compounds from Sungkai Leaves (Peronema canescens) as Candidate Allosteric Modulators of Superoxide Dismutase: An In silico Study

Abstract

Bioactive compounds derived from medicinal plants have attracted considerable scientific interest because of their diverse biochemical properties and potential antioxidant-related activities. Peronema canescens is traditionally used in herbal medicine and contains phytochemical constituents with potential biological activity. In this study, an in silico approach was used to evaluate bioactive compounds from sungkai leaves for their potential to modulate superoxide dismutase (SOD) allosterically. This important antioxidant enzyme protects against oxidative stress. The study included Lipinski screening, bioavailability prediction, toxicity prediction, and molecular docking analysis targeting the predicted allosteric region of SOD. In addition, global and local chemical reactivity descriptors and bioactivity-related properties were analyzed to support preliminary structure–activity relationship (SAR) assessment. Among the screened compounds, CHEMBL1407860 demonstrated acceptable predicted pharmacokinetic and toxicity profiles. It showed a higher docking score at the predicted allosteric site of SOD than D-trehalose (6.128 kcal/mol vs 5.183 kcal/mol) within the YASARA scoring framework. Residue-interaction analysis indicated potential binding interactions near the enzyme's predicted allosteric region. However, these findings are based solely on computational prediction and do not confirm enzymatic activation or therapeutic efficacy. Therefore, CHEMBL1407860 may be considered a computationally prioritized candidate for further investigation as a possible SOD allosteric-binding compound. Additional molecular dynamics simulations, biochemical enzyme assays, and cellular studies are required to validate its biological activity and mechanism of action.