Mechanistic insight the anti-inflammatory potential of Coleus aromaticus leaves bioactive: In-silico molecular docking

Abstract

Background: Inflammation denotes the body's standard physiological response to tissue damage. The injury may stem from physical or mechanical damage, trauma, autoimmune response, microbial invasion, or burns. Inflammation may be classified as either acute or chronic. Coleus aromaticus is an aromatic, bitter, stomachic, anathematic, diuretic, liver-tonic, and digestively stimulating member of the Lamiaceae family. Aim: This study seeks to examine the effectiveness of Coleus aromaticus leaves bioactives against COX-2 to clarify their anti-inflammatory potential. Method: COX-2 was chosen as the target proteins in the current investigation. The bond was found using the Auto Dock software using a grid-based docking method. Compounds' 2D structures were generated, converted to 3D, and subsequently energetically lowered up to an arms gradient of 0.01 using the Merck Molecular Force Field (MMFF). Result: The plant's phenolic rosmarinic acid and chlorogenic acid worked together to provide C. aromaticus leaves their anti-inflammatory properties. With binding energies of -5.67 and -5.18, respectively, rosmarinic acid and chlorogenic acid bind to the target protein COX2 efficiently. Conclusion: The outcome of current investigation showed that leaves of C. aromaticus showed anti-inflammatory potential via inhibitory action on COX2 due to presence of phenolic compound.