Molecular Docking Studies of Phenolic Markers of Standardized Remedy Against Anti-Gout and Anti-Inflammatory Protein Targets

Abstract

Background: A five-herb-containing standardized traditional homemade medicine is extensively used to treat gout. The phenolic markers quantified by standardized RP-HPLC method reported in literature includes chlorogenic acid, caffeic acid, vanillin and ferulic acid but these compounds were not investigated for any molecular interactions using 1-Click Docking Mcule and Chimera 1.12 software.

Objective: Hence, the objective of the present study is to determine the molecular interactions of phenolic markers against anti-gout and anti-inflammatory protein targets.

Methods: In the present study, the molecular interaction of these phenolic marker compounds against anti-gout protein targets (xanthine oxidase) and anti-inflammatory protein targets (prostaglandin synthase G₂/H_2, prostaglandin synthase G₁/H₁ and phospholipase A₂) were explored using 1-Click Docking Mcule molecular docking Software and finding hydrogen-bonding affinities by UCSF Chimera 1.12.

Results: All the phenolic markers showed good binding capacity with target enzymes but comparatively, chlorogenic acid showed good binding score of -9.4 with xanthine oxidase and -8.3, -7.7 and -7.5 with prostaglandin synthase G₂/H_2, prostaglandin synthase G₁/H₁ and phospholipase A₂ with good binding affinity on target site.

Conclusion: These phenolic markers were found to be good ligands of aforementioned enzyme targets. The molecular interactions help in understanding underlying mechanism of action of these marker compounds against gout.