3D-QSAR studies on disubstituted dibenzosuberone derivatives as p38α MAP kinase inhibitors using CoMFA and COMSIA

Abstract The p38 mitogen-activated protein kinases belong to the mitogen-activated protein kinase superfamily. They are strongly activated by different stress signals and inflammatory cytokines. p38α mitogen-activated protein kinase is broadly expressed in most cell types and plays an important role...
Ausführliche Beschreibung

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Autor*in:	Balasubramanian, Pavithra K. [verfasserIn] Balupuri, Anand Cho, Seung Joo

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2016

Schlagwörter:	MAPK p38α Kinase CoMFA COMSIA Inhibitors Dibenzosuberones

Anmerkung:	© Springer Science+Business Media New York 2016

Übergeordnetes Werk:	Enthalten in: Medicinal chemistry research - Cambridge, Mass. [u.a.] : Birkhäuser Boston, 1991, 25(2016), 10 vom: 01. Aug., Seite 2349-2359
Übergeordnetes Werk:	volume:25 ; year:2016 ; number:10 ; day:01 ; month:08 ; pages:2349-2359

Links:	Volltext

DOI / URN:	10.1007/s00044-016-1642-7

Katalog-ID:	SPR000408964

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100	1		\|a Balasubramanian, Pavithra K. \|e verfasserin \|4 aut
245	1	0	\|a 3D-QSAR studies on disubstituted dibenzosuberone derivatives as p38α MAP kinase inhibitors using CoMFA and COMSIA
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520			\|a Abstract The p38 mitogen-activated protein kinases belong to the mitogen-activated protein kinase superfamily. They are strongly activated by different stress signals and inflammatory cytokines. p38α mitogen-activated protein kinase is broadly expressed in most cell types and plays an important role in the coordination of the cellular responses such as proliferation, differentiation & survival. The role of p38α in various cancers and cellular functions makes it an interesting kinase drug target. In the present study, a series of recently published disubstituted dibenzosuberones derivatives were taken as p38α inhibitors and three-dimensional quantitative structure-activity relationship study was performed. A reasonable Comparative Molecular Field Analysis (q2 = 0.689, NOC = 6, r2 = 0.942) and Comparative Molecular Similarity Indices Analysis (q2 = 0.645, NOC = 6, r2 = 0.921) models were developed. All the developed models were validated using external test set, bootstrapping, progressive sampling and rm2 metric calculations. The validation of models showed acceptable statistical values and proved to be predictive and robust. The contour map analysis revealed the important insight on favorable substituents to increase the potency of the compounds. Negative substitution near the oxygen atom of $ R^{1} $ position and hydrophobic & hydrogen bond acceptor groups near the phenyl ring of $ R^{1} $ position could enhance the activity. Likewise, positive hydrophobic substitution near the phenyl ring at $ R^{3} $ position favors the increase in the inhibitory activity. Our finding could be helpful to design a more potent derivative of p38α kinase inhibitors in future.
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650		4	\|a Inhibitors \|7 (dpeaa)DE-He213
650		4	\|a Dibenzosuberones \|7 (dpeaa)DE-He213
700	1		\|a Balupuri, Anand \|4 aut
700	1		\|a Cho, Seung Joo \|4 aut
773	0	8	\|i Enthalten in \|t Medicinal chemistry research \|d Cambridge, Mass. [u.a.] : Birkhäuser Boston, 1991 \|g 25(2016), 10 vom: 01. Aug., Seite 2349-2359 \|w (DE-627)490223427 \|w (DE-600)2191978-1 \|x 1554-8120 \|7 nnns
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856	4	0	\|u https://dx.doi.org/10.1007/s00044-016-1642-7 \|z lizenzpflichtig \|3 Volltext
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912			\|a GBV_ILN_100
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912			\|a GBV_ILN_105
912			\|a GBV_ILN_110
912			\|a GBV_ILN_120
912			\|a GBV_ILN_138
912			\|a GBV_ILN_150
912			\|a GBV_ILN_151
912			\|a GBV_ILN_152
912			\|a GBV_ILN_161
912			\|a GBV_ILN_170
912			\|a GBV_ILN_171
912			\|a GBV_ILN_187
912			\|a GBV_ILN_213
912			\|a GBV_ILN_224
912			\|a GBV_ILN_230
912			\|a GBV_ILN_250
912			\|a GBV_ILN_281
912			\|a GBV_ILN_285
912			\|a GBV_ILN_293
912			\|a GBV_ILN_370
912			\|a GBV_ILN_602
912			\|a GBV_ILN_636
912			\|a GBV_ILN_702
912			\|a GBV_ILN_2001
912			\|a GBV_ILN_2003
912			\|a GBV_ILN_2004
912			\|a GBV_ILN_2005
912			\|a GBV_ILN_2006
912			\|a GBV_ILN_2007
912			\|a GBV_ILN_2008
912			\|a GBV_ILN_2009
912			\|a GBV_ILN_2010
912			\|a GBV_ILN_2011
912			\|a GBV_ILN_2014
912			\|a GBV_ILN_2015
912			\|a GBV_ILN_2020
912			\|a GBV_ILN_2021
912			\|a GBV_ILN_2025
912			\|a GBV_ILN_2026
912			\|a GBV_ILN_2027
912			\|a GBV_ILN_2031
912			\|a GBV_ILN_2034
912			\|a GBV_ILN_2037
912			\|a GBV_ILN_2038
912			\|a GBV_ILN_2039
912			\|a GBV_ILN_2044
912			\|a GBV_ILN_2048
912			\|a GBV_ILN_2049
912			\|a GBV_ILN_2050
912			\|a GBV_ILN_2055
912			\|a GBV_ILN_2057
912			\|a GBV_ILN_2059
912			\|a GBV_ILN_2061
912			\|a GBV_ILN_2064
912			\|a GBV_ILN_2065
912			\|a GBV_ILN_2068
912			\|a GBV_ILN_2070
912			\|a GBV_ILN_2086
912			\|a GBV_ILN_2088
912			\|a GBV_ILN_2093
912			\|a GBV_ILN_2106
912			\|a GBV_ILN_2107
912			\|a GBV_ILN_2108
912			\|a GBV_ILN_2110
912			\|a GBV_ILN_2111
912			\|a GBV_ILN_2112
912			\|a GBV_ILN_2113
912			\|a GBV_ILN_2116
912			\|a GBV_ILN_2118
912			\|a GBV_ILN_2119
912			\|a GBV_ILN_2122
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912			\|a GBV_ILN_4012
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912			\|a GBV_ILN_4037
912			\|a GBV_ILN_4046
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publishDate	2016
allfields	10.1007/s00044-016-1642-7 doi (DE-627)SPR000408964 (SPR)s00044-016-1642-7-e DE-627 ger DE-627 rakwb eng Balasubramanian, Pavithra K. verfasserin aut 3D-QSAR studies on disubstituted dibenzosuberone derivatives as p38α MAP kinase inhibitors using CoMFA and COMSIA 2016 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer Science+Business Media New York 2016 Abstract The p38 mitogen-activated protein kinases belong to the mitogen-activated protein kinase superfamily. They are strongly activated by different stress signals and inflammatory cytokines. p38α mitogen-activated protein kinase is broadly expressed in most cell types and plays an important role in the coordination of the cellular responses such as proliferation, differentiation & survival. The role of p38α in various cancers and cellular functions makes it an interesting kinase drug target. In the present study, a series of recently published disubstituted dibenzosuberones derivatives were taken as p38α inhibitors and three-dimensional quantitative structure-activity relationship study was performed. A reasonable Comparative Molecular Field Analysis (q2 = 0.689, NOC = 6, r2 = 0.942) and Comparative Molecular Similarity Indices Analysis (q2 = 0.645, NOC = 6, r2 = 0.921) models were developed. All the developed models were validated using external test set, bootstrapping, progressive sampling and rm2 metric calculations. The validation of models showed acceptable statistical values and proved to be predictive and robust. The contour map analysis revealed the important insight on favorable substituents to increase the potency of the compounds. Negative substitution near the oxygen atom of $ R^{1} $ position and hydrophobic & hydrogen bond acceptor groups near the phenyl ring of $ R^{1} $ position could enhance the activity. Likewise, positive hydrophobic substitution near the phenyl ring at $ R^{3} $ position favors the increase in the inhibitory activity. Our finding could be helpful to design a more potent derivative of p38α kinase inhibitors in future. MAPK (dpeaa)DE-He213 p38α Kinase (dpeaa)DE-He213 CoMFA (dpeaa)DE-He213 COMSIA (dpeaa)DE-He213 Inhibitors (dpeaa)DE-He213 Dibenzosuberones (dpeaa)DE-He213 Balupuri, Anand aut Cho, Seung Joo aut Enthalten in Medicinal chemistry research Cambridge, Mass. [u.a.] : Birkhäuser Boston, 1991 25(2016), 10 vom: 01. Aug., Seite 2349-2359 (DE-627)490223427 (DE-600)2191978-1 1554-8120 nnns volume:25 year:2016 number:10 day:01 month:08 pages:2349-2359 https://dx.doi.org/10.1007/s00044-016-1642-7 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 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_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 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_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 25 2016 10 01 08 2349-2359
spelling	10.1007/s00044-016-1642-7 doi (DE-627)SPR000408964 (SPR)s00044-016-1642-7-e DE-627 ger DE-627 rakwb eng Balasubramanian, Pavithra K. verfasserin aut 3D-QSAR studies on disubstituted dibenzosuberone derivatives as p38α MAP kinase inhibitors using CoMFA and COMSIA 2016 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer Science+Business Media New York 2016 Abstract The p38 mitogen-activated protein kinases belong to the mitogen-activated protein kinase superfamily. They are strongly activated by different stress signals and inflammatory cytokines. p38α mitogen-activated protein kinase is broadly expressed in most cell types and plays an important role in the coordination of the cellular responses such as proliferation, differentiation & survival. The role of p38α in various cancers and cellular functions makes it an interesting kinase drug target. In the present study, a series of recently published disubstituted dibenzosuberones derivatives were taken as p38α inhibitors and three-dimensional quantitative structure-activity relationship study was performed. A reasonable Comparative Molecular Field Analysis (q2 = 0.689, NOC = 6, r2 = 0.942) and Comparative Molecular Similarity Indices Analysis (q2 = 0.645, NOC = 6, r2 = 0.921) models were developed. All the developed models were validated using external test set, bootstrapping, progressive sampling and rm2 metric calculations. The validation of models showed acceptable statistical values and proved to be predictive and robust. The contour map analysis revealed the important insight on favorable substituents to increase the potency of the compounds. Negative substitution near the oxygen atom of $ R^{1} $ position and hydrophobic & hydrogen bond acceptor groups near the phenyl ring of $ R^{1} $ position could enhance the activity. Likewise, positive hydrophobic substitution near the phenyl ring at $ R^{3} $ position favors the increase in the inhibitory activity. Our finding could be helpful to design a more potent derivative of p38α kinase inhibitors in future. MAPK (dpeaa)DE-He213 p38α Kinase (dpeaa)DE-He213 CoMFA (dpeaa)DE-He213 COMSIA (dpeaa)DE-He213 Inhibitors (dpeaa)DE-He213 Dibenzosuberones (dpeaa)DE-He213 Balupuri, Anand aut Cho, Seung Joo aut Enthalten in Medicinal chemistry research Cambridge, Mass. [u.a.] : Birkhäuser Boston, 1991 25(2016), 10 vom: 01. Aug., Seite 2349-2359 (DE-627)490223427 (DE-600)2191978-1 1554-8120 nnns volume:25 year:2016 number:10 day:01 month:08 pages:2349-2359 https://dx.doi.org/10.1007/s00044-016-1642-7 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 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_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 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_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 25 2016 10 01 08 2349-2359
allfields_unstemmed	10.1007/s00044-016-1642-7 doi (DE-627)SPR000408964 (SPR)s00044-016-1642-7-e DE-627 ger DE-627 rakwb eng Balasubramanian, Pavithra K. verfasserin aut 3D-QSAR studies on disubstituted dibenzosuberone derivatives as p38α MAP kinase inhibitors using CoMFA and COMSIA 2016 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer Science+Business Media New York 2016 Abstract The p38 mitogen-activated protein kinases belong to the mitogen-activated protein kinase superfamily. They are strongly activated by different stress signals and inflammatory cytokines. p38α mitogen-activated protein kinase is broadly expressed in most cell types and plays an important role in the coordination of the cellular responses such as proliferation, differentiation & survival. The role of p38α in various cancers and cellular functions makes it an interesting kinase drug target. In the present study, a series of recently published disubstituted dibenzosuberones derivatives were taken as p38α inhibitors and three-dimensional quantitative structure-activity relationship study was performed. A reasonable Comparative Molecular Field Analysis (q2 = 0.689, NOC = 6, r2 = 0.942) and Comparative Molecular Similarity Indices Analysis (q2 = 0.645, NOC = 6, r2 = 0.921) models were developed. All the developed models were validated using external test set, bootstrapping, progressive sampling and rm2 metric calculations. The validation of models showed acceptable statistical values and proved to be predictive and robust. The contour map analysis revealed the important insight on favorable substituents to increase the potency of the compounds. Negative substitution near the oxygen atom of $ R^{1} $ position and hydrophobic & hydrogen bond acceptor groups near the phenyl ring of $ R^{1} $ position could enhance the activity. Likewise, positive hydrophobic substitution near the phenyl ring at $ R^{3} $ position favors the increase in the inhibitory activity. Our finding could be helpful to design a more potent derivative of p38α kinase inhibitors in future. MAPK (dpeaa)DE-He213 p38α Kinase (dpeaa)DE-He213 CoMFA (dpeaa)DE-He213 COMSIA (dpeaa)DE-He213 Inhibitors (dpeaa)DE-He213 Dibenzosuberones (dpeaa)DE-He213 Balupuri, Anand aut Cho, Seung Joo aut Enthalten in Medicinal chemistry research Cambridge, Mass. [u.a.] : Birkhäuser Boston, 1991 25(2016), 10 vom: 01. Aug., Seite 2349-2359 (DE-627)490223427 (DE-600)2191978-1 1554-8120 nnns volume:25 year:2016 number:10 day:01 month:08 pages:2349-2359 https://dx.doi.org/10.1007/s00044-016-1642-7 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 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_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 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_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 25 2016 10 01 08 2349-2359
allfieldsGer	10.1007/s00044-016-1642-7 doi (DE-627)SPR000408964 (SPR)s00044-016-1642-7-e DE-627 ger DE-627 rakwb eng Balasubramanian, Pavithra K. verfasserin aut 3D-QSAR studies on disubstituted dibenzosuberone derivatives as p38α MAP kinase inhibitors using CoMFA and COMSIA 2016 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer Science+Business Media New York 2016 Abstract The p38 mitogen-activated protein kinases belong to the mitogen-activated protein kinase superfamily. They are strongly activated by different stress signals and inflammatory cytokines. p38α mitogen-activated protein kinase is broadly expressed in most cell types and plays an important role in the coordination of the cellular responses such as proliferation, differentiation & survival. The role of p38α in various cancers and cellular functions makes it an interesting kinase drug target. In the present study, a series of recently published disubstituted dibenzosuberones derivatives were taken as p38α inhibitors and three-dimensional quantitative structure-activity relationship study was performed. A reasonable Comparative Molecular Field Analysis (q2 = 0.689, NOC = 6, r2 = 0.942) and Comparative Molecular Similarity Indices Analysis (q2 = 0.645, NOC = 6, r2 = 0.921) models were developed. All the developed models were validated using external test set, bootstrapping, progressive sampling and rm2 metric calculations. The validation of models showed acceptable statistical values and proved to be predictive and robust. The contour map analysis revealed the important insight on favorable substituents to increase the potency of the compounds. Negative substitution near the oxygen atom of $ R^{1} $ position and hydrophobic & hydrogen bond acceptor groups near the phenyl ring of $ R^{1} $ position could enhance the activity. Likewise, positive hydrophobic substitution near the phenyl ring at $ R^{3} $ position favors the increase in the inhibitory activity. Our finding could be helpful to design a more potent derivative of p38α kinase inhibitors in future. MAPK (dpeaa)DE-He213 p38α Kinase (dpeaa)DE-He213 CoMFA (dpeaa)DE-He213 COMSIA (dpeaa)DE-He213 Inhibitors (dpeaa)DE-He213 Dibenzosuberones (dpeaa)DE-He213 Balupuri, Anand aut Cho, Seung Joo aut Enthalten in Medicinal chemistry research Cambridge, Mass. [u.a.] : Birkhäuser Boston, 1991 25(2016), 10 vom: 01. Aug., Seite 2349-2359 (DE-627)490223427 (DE-600)2191978-1 1554-8120 nnns volume:25 year:2016 number:10 day:01 month:08 pages:2349-2359 https://dx.doi.org/10.1007/s00044-016-1642-7 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 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_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 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_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 25 2016 10 01 08 2349-2359
allfieldsSound	10.1007/s00044-016-1642-7 doi (DE-627)SPR000408964 (SPR)s00044-016-1642-7-e DE-627 ger DE-627 rakwb eng Balasubramanian, Pavithra K. verfasserin aut 3D-QSAR studies on disubstituted dibenzosuberone derivatives as p38α MAP kinase inhibitors using CoMFA and COMSIA 2016 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer Science+Business Media New York 2016 Abstract The p38 mitogen-activated protein kinases belong to the mitogen-activated protein kinase superfamily. They are strongly activated by different stress signals and inflammatory cytokines. p38α mitogen-activated protein kinase is broadly expressed in most cell types and plays an important role in the coordination of the cellular responses such as proliferation, differentiation & survival. The role of p38α in various cancers and cellular functions makes it an interesting kinase drug target. In the present study, a series of recently published disubstituted dibenzosuberones derivatives were taken as p38α inhibitors and three-dimensional quantitative structure-activity relationship study was performed. A reasonable Comparative Molecular Field Analysis (q2 = 0.689, NOC = 6, r2 = 0.942) and Comparative Molecular Similarity Indices Analysis (q2 = 0.645, NOC = 6, r2 = 0.921) models were developed. All the developed models were validated using external test set, bootstrapping, progressive sampling and rm2 metric calculations. The validation of models showed acceptable statistical values and proved to be predictive and robust. The contour map analysis revealed the important insight on favorable substituents to increase the potency of the compounds. Negative substitution near the oxygen atom of $ R^{1} $ position and hydrophobic & hydrogen bond acceptor groups near the phenyl ring of $ R^{1} $ position could enhance the activity. Likewise, positive hydrophobic substitution near the phenyl ring at $ R^{3} $ position favors the increase in the inhibitory activity. Our finding could be helpful to design a more potent derivative of p38α kinase inhibitors in future. MAPK (dpeaa)DE-He213 p38α Kinase (dpeaa)DE-He213 CoMFA (dpeaa)DE-He213 COMSIA (dpeaa)DE-He213 Inhibitors (dpeaa)DE-He213 Dibenzosuberones (dpeaa)DE-He213 Balupuri, Anand aut Cho, Seung Joo aut Enthalten in Medicinal chemistry research Cambridge, Mass. [u.a.] : Birkhäuser Boston, 1991 25(2016), 10 vom: 01. Aug., Seite 2349-2359 (DE-627)490223427 (DE-600)2191978-1 1554-8120 nnns volume:25 year:2016 number:10 day:01 month:08 pages:2349-2359 https://dx.doi.org/10.1007/s00044-016-1642-7 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 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_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 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_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 25 2016 10 01 08 2349-2359
language	English
source	Enthalten in Medicinal chemistry research 25(2016), 10 vom: 01. Aug., Seite 2349-2359 volume:25 year:2016 number:10 day:01 month:08 pages:2349-2359
sourceStr	Enthalten in Medicinal chemistry research 25(2016), 10 vom: 01. Aug., Seite 2349-2359 volume:25 year:2016 number:10 day:01 month:08 pages:2349-2359
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	MAPK p38α Kinase CoMFA COMSIA Inhibitors Dibenzosuberones
isfreeaccess_bool	false
container_title	Medicinal chemistry research
authorswithroles_txt_mv	Balasubramanian, Pavithra K. @@aut@@ Balupuri, Anand @@aut@@ Cho, Seung Joo @@aut@@
publishDateDaySort_date	2016-08-01T00:00:00Z
hierarchy_top_id	490223427
id	SPR000408964
language_de	englisch
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author	Balasubramanian, Pavithra K.
spellingShingle	Balasubramanian, Pavithra K. misc MAPK misc p38α Kinase misc CoMFA misc COMSIA misc Inhibitors misc Dibenzosuberones 3D-QSAR studies on disubstituted dibenzosuberone derivatives as p38α MAP kinase inhibitors using CoMFA and COMSIA
authorStr	Balasubramanian, Pavithra K.
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topic_title	3D-QSAR studies on disubstituted dibenzosuberone derivatives as p38α MAP kinase inhibitors using CoMFA and COMSIA MAPK (dpeaa)DE-He213 p38α Kinase (dpeaa)DE-He213 CoMFA (dpeaa)DE-He213 COMSIA (dpeaa)DE-He213 Inhibitors (dpeaa)DE-He213 Dibenzosuberones (dpeaa)DE-He213
topic	misc MAPK misc p38α Kinase misc CoMFA misc COMSIA misc Inhibitors misc Dibenzosuberones
topic_unstemmed	misc MAPK misc p38α Kinase misc CoMFA misc COMSIA misc Inhibitors misc Dibenzosuberones
topic_browse	misc MAPK misc p38α Kinase misc CoMFA misc COMSIA misc Inhibitors misc Dibenzosuberones
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title	3D-QSAR studies on disubstituted dibenzosuberone derivatives as p38α MAP kinase inhibitors using CoMFA and COMSIA
ctrlnum	(DE-627)SPR000408964 (SPR)s00044-016-1642-7-e
title_full	3D-QSAR studies on disubstituted dibenzosuberone derivatives as p38α MAP kinase inhibitors using CoMFA and COMSIA
author_sort	Balasubramanian, Pavithra K.
journal	Medicinal chemistry research
journalStr	Medicinal chemistry research
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author_browse	Balasubramanian, Pavithra K. Balupuri, Anand Cho, Seung Joo
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author-letter	Balasubramanian, Pavithra K.
doi_str_mv	10.1007/s00044-016-1642-7
title_sort	3d-qsar studies on disubstituted dibenzosuberone derivatives as p38α map kinase inhibitors using comfa and comsia
title_auth	3D-QSAR studies on disubstituted dibenzosuberone derivatives as p38α MAP kinase inhibitors using CoMFA and COMSIA
abstract	Abstract The p38 mitogen-activated protein kinases belong to the mitogen-activated protein kinase superfamily. They are strongly activated by different stress signals and inflammatory cytokines. p38α mitogen-activated protein kinase is broadly expressed in most cell types and plays an important role in the coordination of the cellular responses such as proliferation, differentiation & survival. The role of p38α in various cancers and cellular functions makes it an interesting kinase drug target. In the present study, a series of recently published disubstituted dibenzosuberones derivatives were taken as p38α inhibitors and three-dimensional quantitative structure-activity relationship study was performed. A reasonable Comparative Molecular Field Analysis (q2 = 0.689, NOC = 6, r2 = 0.942) and Comparative Molecular Similarity Indices Analysis (q2 = 0.645, NOC = 6, r2 = 0.921) models were developed. All the developed models were validated using external test set, bootstrapping, progressive sampling and rm2 metric calculations. The validation of models showed acceptable statistical values and proved to be predictive and robust. The contour map analysis revealed the important insight on favorable substituents to increase the potency of the compounds. Negative substitution near the oxygen atom of $ R^{1} $ position and hydrophobic & hydrogen bond acceptor groups near the phenyl ring of $ R^{1} $ position could enhance the activity. Likewise, positive hydrophobic substitution near the phenyl ring at $ R^{3} $ position favors the increase in the inhibitory activity. Our finding could be helpful to design a more potent derivative of p38α kinase inhibitors in future. © Springer Science+Business Media New York 2016
abstractGer	Abstract The p38 mitogen-activated protein kinases belong to the mitogen-activated protein kinase superfamily. They are strongly activated by different stress signals and inflammatory cytokines. p38α mitogen-activated protein kinase is broadly expressed in most cell types and plays an important role in the coordination of the cellular responses such as proliferation, differentiation & survival. The role of p38α in various cancers and cellular functions makes it an interesting kinase drug target. In the present study, a series of recently published disubstituted dibenzosuberones derivatives were taken as p38α inhibitors and three-dimensional quantitative structure-activity relationship study was performed. A reasonable Comparative Molecular Field Analysis (q2 = 0.689, NOC = 6, r2 = 0.942) and Comparative Molecular Similarity Indices Analysis (q2 = 0.645, NOC = 6, r2 = 0.921) models were developed. All the developed models were validated using external test set, bootstrapping, progressive sampling and rm2 metric calculations. The validation of models showed acceptable statistical values and proved to be predictive and robust. The contour map analysis revealed the important insight on favorable substituents to increase the potency of the compounds. Negative substitution near the oxygen atom of $ R^{1} $ position and hydrophobic & hydrogen bond acceptor groups near the phenyl ring of $ R^{1} $ position could enhance the activity. Likewise, positive hydrophobic substitution near the phenyl ring at $ R^{3} $ position favors the increase in the inhibitory activity. Our finding could be helpful to design a more potent derivative of p38α kinase inhibitors in future. © Springer Science+Business Media New York 2016
abstract_unstemmed	Abstract The p38 mitogen-activated protein kinases belong to the mitogen-activated protein kinase superfamily. They are strongly activated by different stress signals and inflammatory cytokines. p38α mitogen-activated protein kinase is broadly expressed in most cell types and plays an important role in the coordination of the cellular responses such as proliferation, differentiation & survival. The role of p38α in various cancers and cellular functions makes it an interesting kinase drug target. In the present study, a series of recently published disubstituted dibenzosuberones derivatives were taken as p38α inhibitors and three-dimensional quantitative structure-activity relationship study was performed. A reasonable Comparative Molecular Field Analysis (q2 = 0.689, NOC = 6, r2 = 0.942) and Comparative Molecular Similarity Indices Analysis (q2 = 0.645, NOC = 6, r2 = 0.921) models were developed. All the developed models were validated using external test set, bootstrapping, progressive sampling and rm2 metric calculations. The validation of models showed acceptable statistical values and proved to be predictive and robust. The contour map analysis revealed the important insight on favorable substituents to increase the potency of the compounds. Negative substitution near the oxygen atom of $ R^{1} $ position and hydrophobic & hydrogen bond acceptor groups near the phenyl ring of $ R^{1} $ position could enhance the activity. Likewise, positive hydrophobic substitution near the phenyl ring at $ R^{3} $ position favors the increase in the inhibitory activity. Our finding could be helpful to design a more potent derivative of p38α kinase inhibitors in future. © Springer Science+Business Media New York 2016
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container_issue	10
title_short	3D-QSAR studies on disubstituted dibenzosuberone derivatives as p38α MAP kinase inhibitors using CoMFA and COMSIA
url	https://dx.doi.org/10.1007/s00044-016-1642-7
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author2	Balupuri, Anand Cho, Seung Joo
author2Str	Balupuri, Anand Cho, Seung Joo
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doi_str	10.1007/s00044-016-1642-7
up_date	2024-07-03T15:53:22.495Z
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3D-QSAR studies on disubstituted dibenzosuberone derivatives as p38α MAP kinase inhibitors using CoMFA and COMSIA

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