Antioxidative Activity of Some S-Alkyl Derivatives of Thiosalicylic Acid. In Vivo and In Silico Approach

This study examined the effects of S-alkyl derivatives acute administration on local redox status and interaction between tested compounds and antioxidant enzymes via molecular docking studies. This study included 88 male Wistar albino rats divided into three experimental groups, receiving different S-alkyl derivatives per os in three different doses (10 mg/kg, 15 mg/kg, and 20 mg/kg) and two control groups, CMC - rats treated with 1% carboxymethyl cellulose and indomethacin group (IND) – rats treated with indomethacin (10 mg/kg). Carrageenan-induced paw edema model was used for evaluation of local antioxidant potential of the investigated S-alkyl derivatives. After finishing the experimental protocol, carrageenan-induced edema feet of each animal were collected and homogenized. From isolated supernatant pro-oxidative parameters (O₂⁻., NO₂⁻, and TBARS) and antioxidant enzymes activity (SOD, CAT, and GSH) were spectrophotometrically measured. Molecular docking studies were performed in AutoDock Vina software. The levels of pro-oxidative parameters were significantly decreased in tissue of rats treated with S-alkyl derivatives, while dose dependent manner in TBARS reduction was observed in L3 groups (p<0.05). Moreover, tested compounds exposed antioxidant activity due to enhanced CAT activity compared to untreated rats while the most prominent changes in GSH activity was observed after acute administration of L3 in the highest dose (p<0.05). According to molecular docking parameters, derivative L3 exhibited the highest binding affinity towards antioxidant enzymes. Obtained in vivo and in silico results suggest the high antioxidative potential of L3 and its beneficial effect on redox balance recovery in state of increased inflammation.