In Silico Study of the Bioactivity Potential of Teak Leaves (Tectona grandis) for the Treatment of Chronic Inflammation-Related Disease

Abstract

Chronic diseases are the leading cause of death in the modern era. One of the important proinflammatory mediators known to play a role in the pathogenesis of chronic diseases is MIF. The aim of this in silico study was to investigate whether the active compounds in teak leaf tea (Tectona grandis) have the potential to inhibit MIF target proteins. A literature search showed that the aqueous extract of teak leaves contains active compounds such as acetovanilone, lariciresinol, betulinic acid, 3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl) propan-1-one and verbacoside. Subsequently, the water-soluble active compounds were evaluated based on biological activity, toxicity and suitability as drugs. Since verbacoside did not meet the criteria for suitability as a drug, molecular docking was performed on the other four compounds. The docking results showed that acetovanilone and 3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl) propan-1-one had binding affinities of -6.2 kcal/mol and -5.7 kcal/mol, respectively, close to the ISO-1 reference compound of -8.7 kcal/mol, with amino acid Pro 1 on MIF forming another type of bond with acetovanilone and Ile 64 forming a type of hydrogen bond with 3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl) propan-1-one. Thus, these two compounds could potentially be used as inhibitors of MIF proinflammatory activity associated with chronic inflammation-related diseases.