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
C. Buvana, M. Sukumar and Neena Rajan