Docking studies on xanthones of mangosteen as cox-2 inhibitors.

ABSTRACT

The prostaglandins found in most of the tissues and organs are synthesized by sequential oxidation of cyclooxygenases (COX-1 and COX-2). Prostaglandins synthesized by COX-1 are responsible for the protection of gastrointestinal tract and by COX-2 are responsible for inflammation and pain. The objective of this investigation was to characterize and determine the effect of α-mangostin, β-mangostin and γ-mangostin on COX-1 and COX-2. We have carried out the docking of α, β and γ-mangostin inhibitors into the three dimensional structure of COX-1 and COX-2 enzymes using GOLD software. The inhibitor binding positions and affinity were evaluated using GOLD scoring fitness functions. We identified that amino acid residues Leu52, Arg49, Val33 in COX-1 and Ala18, Ser23, Asp38, Cys22 in COX-2 are important for inhibitor recognition via hydrogen bonding interactions. These hydrogen bonding interactions play an important role for stability of the complex. This information can be exploited to design Mangostin based inhibitors. Our results may be helpful for further experimental investigations.