In-silico Prediction of Antioxidant Activity of Selected Nigerian Phytochemicals Using PASS, SwissADME and pkCSM
Abstract
Background and Purpose: Oxidative stress is implicated in the pathogenesis of many chronic diseases, and Nigerian medicinal plants are a rich source of natural antioxidants. This study used in-silico tools to screen eight phytochemicals commonly found in Nigerian flora for antioxidant potential and drug-likeness, in order to identify candidates warranting further experimental validation. Experimental Approach: Kaempferol, quercetin, luteolin, catechin, scopoletin, coumarin, gedunin and carpaine were evaluated using PASS Online for antioxidant-related biological activity, SwissADME for pharmacokinetic properties and drug-likeness, and pkCSM for toxicity profiling. An integrated ranking approach combined the three datasets to prioritise candidates. Key Results: Catechin exhibited the strongest antioxidant profile, followed by kaempferol, luteolin and quercetin. All eight compounds showed high gastrointestinal absorption and zero Lipinski violations. Catechin, kaempferol, luteolin and quercetin were predicted to be non-hepatotoxic and non-inhibitory to hERG channels, whereas scopoletin and carpaine were predicted to inhibit the hERG II channel. Conclusions and Implications: Catechin, kaempferol, luteolin and quercetin are the most promising antioxidant candidates among the selected Nigerian phytochemicals, combining strong predicted activity with favourable pharmacokinetic and safety profiles, and merit further experimental validation.
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