Docking studies: Search for possible phytoconstituents for the treatment of histamines

Binding interactions of drugs using docking studies is an important component of computer aided drug design. Histamine N-methyltransferase plays a significant role in degrading histamine and in regulating the airway response to histamine. It has a key enzyme in allergy and immune responses host defense against infection. Abnormal release of histamine, which is present in relatively high concentration in the lungs, causes serious allergic vasoconstriction and anaphylactic manifestation in human beings.. They were docked with the inhibitor binding cavity of the enzyme Histamine N-methyltransferase to understand the mode of binding interactions. A library of naturally occurring flavanoids like Apigenin, Acacetin, Baicalin, Chrysin, Luteolin and quercetin, Myricetin were docked into the active site cavity of target protein, HMT (PDB: 2AOT). Promethazine, a known Histamine Nmethyltransferase inhibitor was used as standard. All the naturally occurring flavanoids showed comparable negative binding energies pointing towards the potent antihistamine. The results showed that all the selected flavonoids showed lesser binding energy ranging between -8.32 kcal/mol to -6.80kcal/mol when compared with that of the standard(-6.60 kcal/mol). These molecular docking analyses could contribute for the further development of Histamine N-methyltransferase inhibitors for the prevention and treatment of human allergic bronchospasm
Author(s): C. Buvana, M. Sukumar and Neena Rajan

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