Among all serious diseases globally,
diabetes (type 1 and type 2) still poses a major challenge to the world population. Several target
proteins have been identified, and the etiology causing diabetes has been reasonably well studied. But, there is still a gap in deciding on the choice of a
drug, especially when the target is mutated. Mutations in the KCNJ11 gene, encoding the
kir6.2 channel, are reported to be associated with
congenital hyperinsulinism, having a major impact in causing
type 1 diabetes, and due to the lack of its 3D structure, an attempt has been made to predict the structure of kir6.2, applying fold recognition methods. The current work is intended to investigate the affinity of four
phytochemicals namely,
curcumin (Curcuma longa),
genistein (Genista tinctoria),
piperine (Piper nigrum), and
pterostilbene (Vitis vinifera) in a normal as well as in a mutant kir6.2 model by adopting a molecular docking methodology. The
phytochemicals were docked in both wild and mutated kir6.2 models in two rounds: blind docking followed by
ATP-binding pocket-specific docking. From the binding pockets, the common interacting
amino acid residues participating strongly within the binding pocket were identified and compared. From the study, we conclude that these
phytochemicals have strong affinity in both the normal and mutant kir6.2 model. This work would be helpful for further study of the
phytochemicals above for the treatment of
type 1 diabetes by targeting the
kir6.2 channel.