Integrative Evaluation of Bioactive Compounds from Solanum dasyphyllum as Potential SARS-CoV Inhibitors: In Vivo Toxicity and In Silico Pharmacokinetic Insights

Objectives This study evaluated the in vivo toxicity and pharmacokinetic profiles of bioactive compounds in the hydromethanolic leaf extract of Solanum dasyphyllum, with reference to possible interactions with coronavirus-related molecular targets. Methods Leaves of S. dasyphyllum were air-dried, powdered, and extracted in a Soxhlet apparatus using 80% methanol and 20% water for 72 h. The extract was filtered, concentrated, lyophilized, and stored at −20°C. Acute oral toxicity was assessed in rats (n = 3) at 5000 mg/kg, while controls received distilled water. Bioactive compounds were identified by HPLC and GC–MS, and molecular docking using PyRx v0.8 evaluated binding interactions with SARS-CoV protein targets. Results Transient behavioral and respiratory abnormalities were observed within the first 2 h but resolved by 4 h, with no mortality recorded. The estimated LD₅₀ was above 5000 mg/kg, indicating a wide safety margin. Docking studies showed that rutin (−9.2 kcal/mol) and naringin (−9.1 kcal/mol) exhibited the strongest predicted binding affinities, followed by quercetin (−7.6 kcal/mol) and apigenin (−7.3 kcal/mol). Their activities were compared with hesperidin, a reference compound with affinities ranging from −8 to −10.5 kcal/mol. Rutin and naringin showed comparable predicted binding affinity based on computational analysis. Conclusions The hydromethanolic extract of S. dasyphyllum showed low acute oral toxicity, while its constituents demonstrated predicted computational interactions against SARS-CoV targets. However, these findings remain preliminary and require further experimental validation.