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Original Article



Comparative modeling of sodium- and chloride-dependent GABA transporter 1 and docking studies with natural compounds

Nitya Bankupalli, Shravan Kumar Gunda, Mahmood Shaik.




Abstract
Cited by 1 Articles

Epilepsy is a chronic neurological disorder which causes uncontrolled seizures which can affect the body physically and psychologically. When a person has a seizure they refractory bite their tongue, also they may have difficulty in breathing and may have physical injuries. Glutamatergic and GABAergic transmission in the brain causes seizures. Immature brain is more prone to seizures than adult brain. Gene SLC6A1 produces GABA1 protein which helps in re-uptake of GABA from the synapse. Presently in this study, protein modelling and molecular docking was performed to Sodium and chloride-dependent GABA transporter 1 protein sequence was retrieved from Uniprot. MODELLER9.21 versions was used to develop a homology model. X-ray structure of Drosophila dopamine transporter in complex with cocaine (4XP4) from species Drosophila melanogaster was used as a template. Autodock4.2, a docking software was used for molecular docking studies. Twenty two natural compounds were docked against modelled protein. Except Pyrogallol all other compounds exhibited good binding energy and showed protein ligand interactions. Morusin exhibited highest binding energy of -8.23 Kcal/mol by showing interactions with Trp68, Tyr140, Ser396 and Leu298

Key words: Epilepsy, GABA1, Homology modelling, Natural compounds, Docking.






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