Modeling the ligand specific m- and d-opioid receptor conformations

An automated docking procedure was applied to study the binding of a series of m- and d-selective ligands to ligand-specific m- and d-opioid receptor models. Short-time molecular dynamic simulations were used to obtain ligand-specific m- and d-opioid receptors from arbitrarily chosen models of the a...
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Autor*in:	MILAN SENĆANSKI [verfasserIn] MILOVAN D. IVANOVIĆ [verfasserIn] SONJA VUČKOVIĆ [verfasserIn] LJILJANA DOŠEN-MIĆOVIĆ [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2011

Schlagwörter:	molecular modeling opioid receptor ligand–receptor interactions docking simulation

Übergeordnetes Werk:	In: Journal of the Serbian Chemical Society - Serbian Chemical Society, 2017, 76(2011), 9, Seite 1247-1262
Übergeordnetes Werk:	volume:76 ; year:2011 ; number:9 ; pages:1247-1262

Links:	Link aufrufen Link aufrufen Journal toc

Katalog-ID:	DOAJ039142884

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allfields	(DE-627)DOAJ039142884 (DE-599)DOAJbe7ef90299c5420f90a78b9c86cd04e1 DE-627 ger DE-627 rakwb eng QD1-999 MILAN SENĆANSKI verfasserin aut Modeling the ligand specific m- and d-opioid receptor conformations 2011 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier An automated docking procedure was applied to study the binding of a series of m- and d-selective ligands to ligand-specific m- and d-opioid receptor models. Short-time molecular dynamic simulations were used to obtain ligand-specific m- and d-opioid receptors from arbitrarily chosen models of the active form of these receptors. The quality of receptor model depended on the molecular volume of the ligand in the receptor–ligand complex used in the molecular dynamic simulations. Within a series of ligands of similar size (volume), the results of ligand docking to the obtained ligand–specific receptor conformation were in agreement with point mutation studies. The correlation of the calculated and the experimentally determined binding energies was improved in relation to the initial receptor conformation. molecular modeling opioid receptor ligand–receptor interactions docking simulation Chemistry MILOVAN D. IVANOVIĆ verfasserin aut SONJA VUČKOVIĆ verfasserin aut LJILJANA DOŠEN-MIĆOVIĆ verfasserin aut In Journal of the Serbian Chemical Society Serbian Chemical Society, 2017 76(2011), 9, Seite 1247-1262 (DE-627)324742363 (DE-600)2030173-X 18207421 nnns volume:76 year:2011 number:9 pages:1247-1262 https://doaj.org/article/be7ef90299c5420f90a78b9c86cd04e1 kostenfrei http://www.shd.org.rs/JSCS/Vol76/No9/07_4983_4201.pdf kostenfrei https://doaj.org/toc/0352-5139 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 76 2011 9 1247-1262
spelling	(DE-627)DOAJ039142884 (DE-599)DOAJbe7ef90299c5420f90a78b9c86cd04e1 DE-627 ger DE-627 rakwb eng QD1-999 MILAN SENĆANSKI verfasserin aut Modeling the ligand specific m- and d-opioid receptor conformations 2011 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier An automated docking procedure was applied to study the binding of a series of m- and d-selective ligands to ligand-specific m- and d-opioid receptor models. Short-time molecular dynamic simulations were used to obtain ligand-specific m- and d-opioid receptors from arbitrarily chosen models of the active form of these receptors. The quality of receptor model depended on the molecular volume of the ligand in the receptor–ligand complex used in the molecular dynamic simulations. Within a series of ligands of similar size (volume), the results of ligand docking to the obtained ligand–specific receptor conformation were in agreement with point mutation studies. The correlation of the calculated and the experimentally determined binding energies was improved in relation to the initial receptor conformation. molecular modeling opioid receptor ligand–receptor interactions docking simulation Chemistry MILOVAN D. IVANOVIĆ verfasserin aut SONJA VUČKOVIĆ verfasserin aut LJILJANA DOŠEN-MIĆOVIĆ verfasserin aut In Journal of the Serbian Chemical Society Serbian Chemical Society, 2017 76(2011), 9, Seite 1247-1262 (DE-627)324742363 (DE-600)2030173-X 18207421 nnns volume:76 year:2011 number:9 pages:1247-1262 https://doaj.org/article/be7ef90299c5420f90a78b9c86cd04e1 kostenfrei http://www.shd.org.rs/JSCS/Vol76/No9/07_4983_4201.pdf kostenfrei https://doaj.org/toc/0352-5139 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 76 2011 9 1247-1262
allfields_unstemmed	(DE-627)DOAJ039142884 (DE-599)DOAJbe7ef90299c5420f90a78b9c86cd04e1 DE-627 ger DE-627 rakwb eng QD1-999 MILAN SENĆANSKI verfasserin aut Modeling the ligand specific m- and d-opioid receptor conformations 2011 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier An automated docking procedure was applied to study the binding of a series of m- and d-selective ligands to ligand-specific m- and d-opioid receptor models. Short-time molecular dynamic simulations were used to obtain ligand-specific m- and d-opioid receptors from arbitrarily chosen models of the active form of these receptors. The quality of receptor model depended on the molecular volume of the ligand in the receptor–ligand complex used in the molecular dynamic simulations. Within a series of ligands of similar size (volume), the results of ligand docking to the obtained ligand–specific receptor conformation were in agreement with point mutation studies. The correlation of the calculated and the experimentally determined binding energies was improved in relation to the initial receptor conformation. molecular modeling opioid receptor ligand–receptor interactions docking simulation Chemistry MILOVAN D. IVANOVIĆ verfasserin aut SONJA VUČKOVIĆ verfasserin aut LJILJANA DOŠEN-MIĆOVIĆ verfasserin aut In Journal of the Serbian Chemical Society Serbian Chemical Society, 2017 76(2011), 9, Seite 1247-1262 (DE-627)324742363 (DE-600)2030173-X 18207421 nnns volume:76 year:2011 number:9 pages:1247-1262 https://doaj.org/article/be7ef90299c5420f90a78b9c86cd04e1 kostenfrei http://www.shd.org.rs/JSCS/Vol76/No9/07_4983_4201.pdf kostenfrei https://doaj.org/toc/0352-5139 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 76 2011 9 1247-1262
allfieldsGer	(DE-627)DOAJ039142884 (DE-599)DOAJbe7ef90299c5420f90a78b9c86cd04e1 DE-627 ger DE-627 rakwb eng QD1-999 MILAN SENĆANSKI verfasserin aut Modeling the ligand specific m- and d-opioid receptor conformations 2011 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier An automated docking procedure was applied to study the binding of a series of m- and d-selective ligands to ligand-specific m- and d-opioid receptor models. Short-time molecular dynamic simulations were used to obtain ligand-specific m- and d-opioid receptors from arbitrarily chosen models of the active form of these receptors. The quality of receptor model depended on the molecular volume of the ligand in the receptor–ligand complex used in the molecular dynamic simulations. Within a series of ligands of similar size (volume), the results of ligand docking to the obtained ligand–specific receptor conformation were in agreement with point mutation studies. The correlation of the calculated and the experimentally determined binding energies was improved in relation to the initial receptor conformation. molecular modeling opioid receptor ligand–receptor interactions docking simulation Chemistry MILOVAN D. IVANOVIĆ verfasserin aut SONJA VUČKOVIĆ verfasserin aut LJILJANA DOŠEN-MIĆOVIĆ verfasserin aut In Journal of the Serbian Chemical Society Serbian Chemical Society, 2017 76(2011), 9, Seite 1247-1262 (DE-627)324742363 (DE-600)2030173-X 18207421 nnns volume:76 year:2011 number:9 pages:1247-1262 https://doaj.org/article/be7ef90299c5420f90a78b9c86cd04e1 kostenfrei http://www.shd.org.rs/JSCS/Vol76/No9/07_4983_4201.pdf kostenfrei https://doaj.org/toc/0352-5139 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 76 2011 9 1247-1262
allfieldsSound	(DE-627)DOAJ039142884 (DE-599)DOAJbe7ef90299c5420f90a78b9c86cd04e1 DE-627 ger DE-627 rakwb eng QD1-999 MILAN SENĆANSKI verfasserin aut Modeling the ligand specific m- and d-opioid receptor conformations 2011 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier An automated docking procedure was applied to study the binding of a series of m- and d-selective ligands to ligand-specific m- and d-opioid receptor models. Short-time molecular dynamic simulations were used to obtain ligand-specific m- and d-opioid receptors from arbitrarily chosen models of the active form of these receptors. The quality of receptor model depended on the molecular volume of the ligand in the receptor–ligand complex used in the molecular dynamic simulations. Within a series of ligands of similar size (volume), the results of ligand docking to the obtained ligand–specific receptor conformation were in agreement with point mutation studies. The correlation of the calculated and the experimentally determined binding energies was improved in relation to the initial receptor conformation. molecular modeling opioid receptor ligand–receptor interactions docking simulation Chemistry MILOVAN D. IVANOVIĆ verfasserin aut SONJA VUČKOVIĆ verfasserin aut LJILJANA DOŠEN-MIĆOVIĆ verfasserin aut In Journal of the Serbian Chemical Society Serbian Chemical Society, 2017 76(2011), 9, Seite 1247-1262 (DE-627)324742363 (DE-600)2030173-X 18207421 nnns volume:76 year:2011 number:9 pages:1247-1262 https://doaj.org/article/be7ef90299c5420f90a78b9c86cd04e1 kostenfrei http://www.shd.org.rs/JSCS/Vol76/No9/07_4983_4201.pdf kostenfrei https://doaj.org/toc/0352-5139 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 76 2011 9 1247-1262
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author	MILAN SENĆANSKI
spellingShingle	MILAN SENĆANSKI misc QD1-999 misc molecular modeling misc opioid receptor misc ligand–receptor interactions misc docking simulation misc Chemistry Modeling the ligand specific m- and d-opioid receptor conformations
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topic_title	QD1-999 Modeling the ligand specific m- and d-opioid receptor conformations molecular modeling opioid receptor ligand–receptor interactions docking simulation
topic	misc QD1-999 misc molecular modeling misc opioid receptor misc ligand–receptor interactions misc docking simulation misc Chemistry
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title	Modeling the ligand specific m- and d-opioid receptor conformations
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title_sort	modeling the ligand specific m- and d-opioid receptor conformations
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title_auth	Modeling the ligand specific m- and d-opioid receptor conformations
abstract	An automated docking procedure was applied to study the binding of a series of m- and d-selective ligands to ligand-specific m- and d-opioid receptor models. Short-time molecular dynamic simulations were used to obtain ligand-specific m- and d-opioid receptors from arbitrarily chosen models of the active form of these receptors. The quality of receptor model depended on the molecular volume of the ligand in the receptor–ligand complex used in the molecular dynamic simulations. Within a series of ligands of similar size (volume), the results of ligand docking to the obtained ligand–specific receptor conformation were in agreement with point mutation studies. The correlation of the calculated and the experimentally determined binding energies was improved in relation to the initial receptor conformation.
abstractGer	An automated docking procedure was applied to study the binding of a series of m- and d-selective ligands to ligand-specific m- and d-opioid receptor models. Short-time molecular dynamic simulations were used to obtain ligand-specific m- and d-opioid receptors from arbitrarily chosen models of the active form of these receptors. The quality of receptor model depended on the molecular volume of the ligand in the receptor–ligand complex used in the molecular dynamic simulations. Within a series of ligands of similar size (volume), the results of ligand docking to the obtained ligand–specific receptor conformation were in agreement with point mutation studies. The correlation of the calculated and the experimentally determined binding energies was improved in relation to the initial receptor conformation.
abstract_unstemmed	An automated docking procedure was applied to study the binding of a series of m- and d-selective ligands to ligand-specific m- and d-opioid receptor models. Short-time molecular dynamic simulations were used to obtain ligand-specific m- and d-opioid receptors from arbitrarily chosen models of the active form of these receptors. The quality of receptor model depended on the molecular volume of the ligand in the receptor–ligand complex used in the molecular dynamic simulations. Within a series of ligands of similar size (volume), the results of ligand docking to the obtained ligand–specific receptor conformation were in agreement with point mutation studies. The correlation of the calculated and the experimentally determined binding energies was improved in relation to the initial receptor conformation.
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title_short	Modeling the ligand specific m- and d-opioid receptor conformations
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Modeling the ligand specific m- and d-opioid receptor conformations

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