DESIGN AND MOLECULAR DOCKING OF SULFONAMIDE DERIVATIVES
Keywords:Docking, Sulphonamide, SAR
Objective: Sulfonamides are a sulfa-related group of antibiotics, which are used to treat bacterial infections and some fungal infections. Some sulfonamides are also devoid of antibacterial activity, such as thiazide diuretics, etc. In this study, an effort was made to find out some novel and potent Sulfonamide derivatives as diuretic agents.
Methods: Here, 30 three-dimensional sulphonamides are designed and docking simulation with PDB ID 1AZM which was downloaded from www. rcsb. org. All the molecules were also screened through a preliminary property filter (Molinspiration Property Calculator).
Results: Among the 30 different molecules designed, 5 molecules were found to have a very good affinity towards the target protein.
Conclusion: These molecular properties define if a molecule can be orally active in our body.
2. Rangaraju A, Rao AV. A review on molecular docking-novel tool in drug design and analysis. J Hormo Res Pharm 2013;2:215-21.
3. Agarwal S, Mehrotra R. An overview of molecular docking. JSM Chem 2016;4:1024.
4. Ferreira LG, Dos Santos RN, Oliva G, Andricopulo AD. Molecular docking and structure-based drug design strategies. Molecules 2015;20:13384-421.
5. Henry RJ. The mode of action of sulfonamides. Bacteriol Rev 1943;7:175-262.
6. Wilson and Grisvold’s. Text Book of Organic Medical and Pharmaceutical Chemistry; 2010. p. 242.
7. Pandeya SN. A Text book of Medicinal Chemistry Vol I and Vol II; 2013. p. 189.
8. Claudia T, Alessandro C. Carbonic anhydrase inhibitors. Sulfonamide diuretics revisited. Org Biomol Chem 2008;6:P2499.
9. Jorge RA. Camí, gerardo enrique; a structural and analogue of acetazolamide, show interesting carbonic anhydrase inhibitory properties. J Enzyme Inhib Med Chem 2015;31:1102-10.
10. Logemann W, Giraldi PN. Sulphonamides with diuretic activity. Nature 1959;184:1711.
11. Christopher A Lipinski, Lombardo F, Dominy BW, Feeney PJ. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Delivery Rev 2001;46:3-26.
12. Christopher A Lipinski. Lead-and drug-like compounds: the rule-of-five revolution. Drug Discovery Today: Technol 2004;1:337-41.
13. Tudor I Oprea, Andrew M Davis, Simon J Teague, Paul D Leeson. Is there a difference between leads and drugs? A historical perspective. J Chem Inf Computer Sci 2001;41:1308-15.
14. Paul D Leeson, Brian Springthorpe. The influence of drug-like concepts on decision-making in medicinal chemistry. Nat Rev Drug Discovery 2007;6:881–90.
15. Krovat EM, Steindl T, Langer T. Recent advances in docking and scoring. Curr Computer-Aided Drug Design 2005;1:93-102.
16. Kitchen DB, Decornez H, Furr JR, Bajorath J. Docking and scoring in virtual screening for drug discovery: methods and applications. Nat Rev Drug Discovery 2004;3:935–49.