DrugDevCovid19

Tracking the relevant researches of CADD drug development against COVID-19

Zonisamide

ID MW HBD HBA
5734  212.213
RB NOA Rings logP
2520.24

Function

DrugBank ID:

DB00909


Description:

Zonisamide is a sulfonamide anticonvulsant approved for use as an adjunctive therapy in adults with partial-onset seizures. Zonisamide may be a carbonic anhydrase inhibitor although this is not one of the primary mechanisms of action. Zonisamide may act by blocking repetitive firing of voltage-gated sodium channels leading to a reduction of T-type calcium channel currents, or by binding allosterically to GABA receptors. This latter action may inhibit the uptake of the inhibitory neurotransmitter GABA while enhancing the uptake of the excitatory neurotransmitter glutamate. [DrugBank]

Targets:

Sodium channel protein type 1 subunit alpha (Humans); Sodium channel protein type 2 subunit alpha (Humans); Sodium channel protein type 3 subunit alpha (Humans); Sodium channel protein type 4 subunit alpha (Humans); Sodium channel protein type 5 subunit alpha (Humans); Sodium channel protein type 9 subunit alpha (Humans); Sodium channel protein type 11 subunit alpha (Humans); Sodium channel subunit beta-1 (Humans); Sodium channel subunit beta-2 (Humans); Sodium channel subunit beta-3 (Humans); Sodium channel subunit beta-4 (Humans); Voltage-dependent T-type calcium channel subunit alpha-1G (Humans); Voltage-dependent T-type calcium channel subunit alpha-1H (Humans); Voltage-dependent T-type calcium channel subunit alpha-1I (Humans); Carbonic anhydrase 1 (Humans); Carbonic anhydrase 2 (Humans); Carbonic anhydrase 3 (Humans); Carbonic anhydrase 4 (Humans); Carbonic anhydrase 5A, mitochondrial (Humans); Carbonic anhydrase 5B, mitochondrial (Humans); Carbonic anhydrase 6 (Humans); Carbonic anhydrase 7 (Humans); Carbonic anhydrase-related protein (Humans); Carbonic anhydrase 9 (Humans); Carbonic anhydrase-related protein 10 (Humans); Carbonic anhydrase-related protein 11 (Humans); Carbonic anhydrase 12 (Humans); Carbonic anhydrase 13 (Humans); Carbonic anhydrase 14 (Humans); Amine oxidase [flavin-containing] B (Humans); Amine oxidase [flavin-containing] A (Humans) [DrugBank]

Pharmacodynamics:

Zonisamide is a sulfonamide and therefore unrelated to other seizure medications. The mechanism is not know but it may block sodium and calcium channels. Blocking of these channels may prevent neuronal hypersynchronization. Sonisamide has also been found to potentiate dopaminergic and serotonergic neurotransmission but does not appear to potentiate syanptic activity by GABA (gamma amino butyric acid). [DrugBank]

Structures

SMILES:

NS(=O)(=O)Cc1noc2ccccc12

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Zonisamide

Vina score: -5.7

Off-target analysis based on ligand similarity (Homo sapiens)

Step 1 - Target prediction for Zonisamide: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Zonisamide in the SMILES input box.

Step 2 - Blind docking for Zonisamide: CB-Dock

Tips: Click on the link to jump to the 'CB-Dock' webserver. Upload the structure file of target predicted by 'SwissTargetPrediction' and the 2D/3D structure file of Zonisamide to perform blind docking.