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Na + -K + -2Cl-cotransporter 1 (NKCC1) plays an important role in intracellular ionic homeostasis and cell volume regulation in the brain. Pathological activation of brain NKCC1 is associated with many brain disorders, including ischemic stroke, traumatic brain injury, epilepsy, neonatal seizure and autism, suggesting NKCC1 as a potential drug target. Several preclinical and clinical studies used Bumetanide, one of the “loop” diuretic drugs, to inhibit brain NKCC1 activity in neurodevelopmental and neurological disorders. However, poor brain penetration and potent diuretic effect limit its use. Thereby, we selected 1930 compounds, each having the capacity to penetrate into the brain to unmask the best candidates that can act as potent inhibitors for NKCC1 to curb this problem. Molecular docking was performed using PyRx to determine the maximum binding affinities (ranging from −9.3 to 9.0 kcal/mol)among the …