DESIGN, ADMET AND DOCKING STUDIES ON SOME NOVEL CHALCONE DERIVATIVES AS SOLUBLE EPOXIDE HYDROLASE ENZYME INHIBITORS

Drug discovery is a lengthy and costly process which aims at bringing in a novel therapeutic molecule for the treatment of various diseases. In the present study, a novel series of eighty chalcone derivatives [(4-substituted)- (4'-substituted)-3' substituted sulphonyl (2E)- 1,3-diphenylpro...

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Autores principales:	ASOKKUMAR,KUPPUSAMY, PRATHYUSHA,LOKESWARI TANGELLA, UMAMAHESHWARI,MUTHUSAMY, SIVASHANMUGAM,THIRUMALAISAMY, SUBHADRADEVI,VARADHARAJAN, JAGANNATH,PULIYATH, MADESWARAN,ARUMUGAM, SALESHEIR,FRANCIS
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2012
Materias:	ADMET docking human soluble epoxide hydrolase chalcones binding energy
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072012000400022
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spelling	oai:scielo:S0717-970720120004000222013-04-04DESIGN, ADMET AND DOCKING STUDIES ON SOME NOVEL CHALCONE DERIVATIVES AS SOLUBLE EPOXIDE HYDROLASE ENZYME INHIBITORSASOKKUMAR,KUPPUSAMYPRATHYUSHA,LOKESWARI TANGELLAUMAMAHESHWARI,MUTHUSAMYSIVASHANMUGAM,THIRUMALAISAMYSUBHADRADEVI,VARADHARAJANJAGANNATH,PULIYATHMADESWARAN,ARUMUGAMSALESHEIR,FRANCIS ADMET docking human soluble epoxide hydrolase chalcones binding energy Drug discovery is a lengthy and costly process which aims at bringing in a novel therapeutic molecule for the treatment of various diseases. In the present study, a novel series of eighty chalcone derivatives [(4-substituted)- (4'-substituted)-3' substituted sulphonyl (2E)- 1,3-diphenylprop-2-en-1-one] were designed to inhibit soluble epoxide hydrolase enzyme (sEH). Lipinski's rule of 5 and absorption, distribution, metabolism, elimination and toxicity (ADMET) properties of the compounds were calculated using Molinspiration server and Accord for excel software respectively. All 80 compounds have passed the Lipinski's rule of 5 and only 20 compounds showed considerable ADMET properties. These 20 compounds were subjected to molecular docking studies using AutoDock 4.2 in order to rationalize the possible interactions between test compounds and the active site of human soluble epoxide hydrolase enzyme (1ZD3). Binding energy, intermolecular energy and inhibition constant were the main parameters taken into consideration in this study. The binding energies ranged from -6.07 to -7.89 kcal/mol, the inhibition constant ranging from 1.64 μΜ to 35.45 μΜ and intermolecular energy ranging between -9.38 kcal/mol to -6.97 kcal/mol. Hence, further pharmacophore optimization and in vivo studies are necessary to develop potent chemical entities that could inhibit the sEH enzyme.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.57 n.4 20122012-01-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072012000400022en10.4067/S0717-97072012000400022
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	ADMET docking human soluble epoxide hydrolase chalcones binding energy
spellingShingle	ADMET docking human soluble epoxide hydrolase chalcones binding energy ASOKKUMAR,KUPPUSAMY PRATHYUSHA,LOKESWARI TANGELLA UMAMAHESHWARI,MUTHUSAMY SIVASHANMUGAM,THIRUMALAISAMY SUBHADRADEVI,VARADHARAJAN JAGANNATH,PULIYATH MADESWARAN,ARUMUGAM SALESHEIR,FRANCIS DESIGN, ADMET AND DOCKING STUDIES ON SOME NOVEL CHALCONE DERIVATIVES AS SOLUBLE EPOXIDE HYDROLASE ENZYME INHIBITORS
description	Drug discovery is a lengthy and costly process which aims at bringing in a novel therapeutic molecule for the treatment of various diseases. In the present study, a novel series of eighty chalcone derivatives [(4-substituted)- (4'-substituted)-3' substituted sulphonyl (2E)- 1,3-diphenylprop-2-en-1-one] were designed to inhibit soluble epoxide hydrolase enzyme (sEH). Lipinski's rule of 5 and absorption, distribution, metabolism, elimination and toxicity (ADMET) properties of the compounds were calculated using Molinspiration server and Accord for excel software respectively. All 80 compounds have passed the Lipinski's rule of 5 and only 20 compounds showed considerable ADMET properties. These 20 compounds were subjected to molecular docking studies using AutoDock 4.2 in order to rationalize the possible interactions between test compounds and the active site of human soluble epoxide hydrolase enzyme (1ZD3). Binding energy, intermolecular energy and inhibition constant were the main parameters taken into consideration in this study. The binding energies ranged from -6.07 to -7.89 kcal/mol, the inhibition constant ranging from 1.64 μΜ to 35.45 μΜ and intermolecular energy ranging between -9.38 kcal/mol to -6.97 kcal/mol. Hence, further pharmacophore optimization and in vivo studies are necessary to develop potent chemical entities that could inhibit the sEH enzyme.
author	ASOKKUMAR,KUPPUSAMY PRATHYUSHA,LOKESWARI TANGELLA UMAMAHESHWARI,MUTHUSAMY SIVASHANMUGAM,THIRUMALAISAMY SUBHADRADEVI,VARADHARAJAN JAGANNATH,PULIYATH MADESWARAN,ARUMUGAM SALESHEIR,FRANCIS
author_facet	ASOKKUMAR,KUPPUSAMY PRATHYUSHA,LOKESWARI TANGELLA UMAMAHESHWARI,MUTHUSAMY SIVASHANMUGAM,THIRUMALAISAMY SUBHADRADEVI,VARADHARAJAN JAGANNATH,PULIYATH MADESWARAN,ARUMUGAM SALESHEIR,FRANCIS
author_sort	ASOKKUMAR,KUPPUSAMY
title	DESIGN, ADMET AND DOCKING STUDIES ON SOME NOVEL CHALCONE DERIVATIVES AS SOLUBLE EPOXIDE HYDROLASE ENZYME INHIBITORS
title_short	DESIGN, ADMET AND DOCKING STUDIES ON SOME NOVEL CHALCONE DERIVATIVES AS SOLUBLE EPOXIDE HYDROLASE ENZYME INHIBITORS
title_full	DESIGN, ADMET AND DOCKING STUDIES ON SOME NOVEL CHALCONE DERIVATIVES AS SOLUBLE EPOXIDE HYDROLASE ENZYME INHIBITORS
title_fullStr	DESIGN, ADMET AND DOCKING STUDIES ON SOME NOVEL CHALCONE DERIVATIVES AS SOLUBLE EPOXIDE HYDROLASE ENZYME INHIBITORS
title_full_unstemmed	DESIGN, ADMET AND DOCKING STUDIES ON SOME NOVEL CHALCONE DERIVATIVES AS SOLUBLE EPOXIDE HYDROLASE ENZYME INHIBITORS
title_sort	design, admet and docking studies on some novel chalcone derivatives as soluble epoxide hydrolase enzyme inhibitors
publisher	Sociedad Chilena de Química
publishDate	2012
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072012000400022
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DESIGN, ADMET AND DOCKING STUDIES ON SOME NOVEL CHALCONE DERIVATIVES AS SOLUBLE EPOXIDE HYDROLASE ENZYME INHIBITORS

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