DrugDevCovid19

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

Methazolamide

ID MW HBD HBA
4100  236.313
RB NOA Rings logP
2710.13

Function

DrugBank ID:

DB00703


Description:

A carbonic anhydrase inhibitor that is used as a diuretic and in the treatment of glaucoma. [DrugBank]

Targets:

Carbonic anhydrase 1 (Humans); Carbonic anhydrase 4 (Humans); Carbonic anhydrase 2 (Humans); Carbonic anhydrase 7 (Humans); Carbonic anhydrase 3 (Humans) [DrugBank]

Pharmacodynamics:

Methazolamide is topical carbonic anhydrase inhibitor. Methazolamide is indicated for the reduction of elevated intraocular pressure in patients with open-angle glaucoma or ocular hypertension who are insufficiently responsive to beta-blockers. Methazolamide is a sulfonamide derivative; however, it does not have any clinically significant antimicrobial properties. Although methazolamide achieves a high concentration in the cerebrospinal fluid, it is not-considered an effective anticonvulsant. Methazolamide has a weak and transient diuretic effect, therefore use results in an increase in urinary volume, with excretion of sodium, potassium and chloride. [DrugBank]

Structures

SMILES:

CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Methazolamide

Vina score: -5.8

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

Step 1 - Target prediction for Methazolamide: SwissTargetPrediction

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

Step 2 - Blind docking for Methazolamide: 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 Methazolamide to perform blind docking.