Abstract
BACKGROUND: Masticatory myofascial pain syndrome (MMPS) is a soft tissue inflammatory disorder that leads to acute or chronic localized pain and stiffness in the muscles. Catechol-O-methyltransferase (COMT) plays a crucial role in mediating pain perceptions in humans by transferring methyl groups to catecholamines. This process requires adequate S-adenosyl methionine (SAMe). A reduction in SAMe leads to COMT inhibition. Boswellia serrata possesses multiple therapeutic benefits and is used for treating chronic pain. AIM: The study aimed to evaluate the therapeutic potential of acetyl-11-keto-beta-boswellic acid (AKBA) by targeting COMT. Methodology: Molecular docking and dynamic simulations were conducted using Desmond software from Schrödinger LLC, USA, to evaluate the interaction between COMT protein and AKBA ligands. The COMT protein structure was sourced from the Protein Data Bank and preprocessed using optimized potentials for liquid simulations. Molecular docking identified potential binding sites between COMT and AKBA through hydrogen bonding, resulting in a docking score of -6.0 kcal/mol. RESULTS: The molecular docking revealed a docking score of -6.0 kcal/mol for the interaction between COMT and AKBA. The dynamic simulation demonstrated that the COMT-AKBA complex remained stable within a 3.0 Angstrom range over 60 nanoseconds. These findings indicate stable natural small molecular interactions between COMT and AKBA. CONCLUSION: AKBA exhibits potential as a therapeutic agent for MMPS, demonstrating stable interactions with COMT. These findings warrant further in vitro and in vivo analyses to confirm efficacy.