Alkyl Derivatives of 2‐Mercaptobenzoic Acid Exhibit Dual Anti‐Inflammatory and Antioxidant Activities: Combined In Vivo, In Vitro, and In Silico Evaluation

Abstract This research aimed to investigate the key mechanisms underlying anti‐inflammatory and antioxidative effects of 2‐mercaptobenzoic acid derivatives, using in vivo, in vitro, and in silico approach. The anti‐inflammatory activity was examined using the carrageenan‐induced acute inflammation model. A total of 144 male Wistar albino rats were divided into 15 experimental groups, according to the given doses of compounds (10, 15, and 20 mg/kg) and three control groups. The results suggest that benzyl derivative ( L5 ) significantly reduces rat paw edema, demonstrating strong anti‐edematous activity. None of the tested compounds achieved 50% inhibition of COX‐1 and COX‐2, indicating weak in vitro inhibitory capacity. In silico findings demonstrated that L5 shows the highest binding affinity for COX‐1, COX‐2, and PLA2 among investigated compounds. The results of molecular dynamics validated its strong binding potential, as evidenced by the conformational stability of L5 ‐PLA2 over time. Redox state investigations revealed that L5 effectively scavenges ROS and strengthens antioxidant defenses, highlighting its therapeutic potential in oxidative stress‐related inflammatory disorders. Further research is required to expand the knowledge regarding the exact molecular mechanisms underlying the observed biological activity of investigated derivatives and to conduct comprehensive SAR and QSAR analyses on a larger, structurally diverse series of compounds.