Identification of Ajuga Iva Extracts as Potential Candidates for Antidysmenorrhea Targeting Human COX2 and PGE2S‐1 through In Vitro and In Silico Drug Repurposing Approach

Abstract

AbstractAjuga Iva, renowned in ethnomedicine, possesses various pharmacological properties, attributed to its diverse phytochemical profile. Despite its therapeutic potential, little research has examined the efficacy of Ajuga Iva in the treatment of dysmenorrhea, a prevalent inflammatory disorder that affects a significant number of adult women around the world, This study aims to explore the anti‐inflammatory properties of Ajuga Iva in the context of treating dysmenorrhea through a combined in vitro and in silico drug repurposing approach. In vitro assays evaluated the anti‐inflammatory efficacy of the plant extracts, revealing significant activity in inhibiting protein denaturation and heat‐induced haemolysis. Molecular docking studies identified potential bioactive phytochemicals, including Apigenin, Luteolin, Naringenin, and Quercetin, interacting with COX‐2 and PGES‐1, key enzymes in dysmenorrhea‐associated inflammatory pathways. Molecular dynamics simulations supported these interactions. Ajuga Iva methanolic extract exhibited significant anti‐inflammatory activity, as shown by its ability to inhibit protein denaturation by 80.68% at 1000 (μg/m) and heat induced haemolysis by 83.41% at 2000 (μg/m). Ajuga Iva bioactive phytochemicals showed promising interactions with COX‐2 and PGES‐1, suggesting their role in the plant's anti‐inflammatory mechanism. This research underscores the promising anti‐inflammatory activities of Ajuga Iva by inhibiting COX‐2 and PGE2S‐1, offering valuable insights for future therapeutic applications.