Binding mode analysis of ABCA7 for the prediction of novel Alzheimer's disease therapeutics

The adenosine-triphosphate-(ATP)-binding cassette (ABC) transporter ABCA7 is a genetic risk factor for Alzheimer’s disease (AD). Defective ABCA7 promotes AD development and/or progression. Unfortunately, ABCA7 belongs to the group of ‘under-studied’ ABC transporters that cannot be addressed by small...
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Autor*in:	Vigneshwaran Namasivayam [verfasserIn] Katja Stefan [verfasserIn] Jens Pahnke [verfasserIn] Sven Marcel Stefan [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2021

Schlagwörter:	ABC transporter (ABCA1, ABCA4, ABCA7) Alzheimer’s disease (AD) Multitarget modulation (PANABC) PET tracer (PETABC) Polypharmacology Rational drug design and development

Übergeordnetes Werk:	In: Computational and Structural Biotechnology Journal - Elsevier, 2013, 19(2021), Seite 6490-6504
Übergeordnetes Werk:	volume:19 ; year:2021 ; pages:6490-6504

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc

DOI / URN:	10.1016/j.csbj.2021.11.035

Katalog-ID:	DOAJ019080743

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520			\|a The adenosine-triphosphate-(ATP)-binding cassette (ABC) transporter ABCA7 is a genetic risk factor for Alzheimer’s disease (AD). Defective ABCA7 promotes AD development and/or progression. Unfortunately, ABCA7 belongs to the group of ‘under-studied’ ABC transporters that cannot be addressed by small-molecules. However, such small-molecules would allow for the exploration of ABCA7 as pharmacological target for the development of new AD diagnostics and therapeutics. Pan-ABC transporter modulators inherit the potential to explore under-studied ABC transporters as novel pharmacological targets by potentially binding to the proposed ‘multitarget binding site’. Using the recently reported cryogenic-electron microscopy (cryo-EM) structures of ABCA1 and ABCA4, a homology model of ABCA7 has been generated. A set of novel, diverse, and potent pan-ABC transporter inhibitors has been docked to this ABCA7 homology model for the discovery of the multitarget binding site. Subsequently, application of pharmacophore modelling identified the essential pharmacophore features of these compounds that may support the rational drug design of innovative diagnostics and therapeutics against AD.
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allfields	10.1016/j.csbj.2021.11.035 doi (DE-627)DOAJ019080743 (DE-599)DOAJc222e50d710e4b9e9d540cec71d79b14 DE-627 ger DE-627 rakwb eng TP248.13-248.65 Vigneshwaran Namasivayam verfasserin aut Binding mode analysis of ABCA7 for the prediction of novel Alzheimer's disease therapeutics 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The adenosine-triphosphate-(ATP)-binding cassette (ABC) transporter ABCA7 is a genetic risk factor for Alzheimer’s disease (AD). Defective ABCA7 promotes AD development and/or progression. Unfortunately, ABCA7 belongs to the group of ‘under-studied’ ABC transporters that cannot be addressed by small-molecules. However, such small-molecules would allow for the exploration of ABCA7 as pharmacological target for the development of new AD diagnostics and therapeutics. Pan-ABC transporter modulators inherit the potential to explore under-studied ABC transporters as novel pharmacological targets by potentially binding to the proposed ‘multitarget binding site’. Using the recently reported cryogenic-electron microscopy (cryo-EM) structures of ABCA1 and ABCA4, a homology model of ABCA7 has been generated. A set of novel, diverse, and potent pan-ABC transporter inhibitors has been docked to this ABCA7 homology model for the discovery of the multitarget binding site. Subsequently, application of pharmacophore modelling identified the essential pharmacophore features of these compounds that may support the rational drug design of innovative diagnostics and therapeutics against AD. ABC transporter (ABCA1, ABCA4, ABCA7) Alzheimer’s disease (AD) Multitarget modulation (PANABC) PET tracer (PETABC) Polypharmacology Rational drug design and development Biotechnology Katja Stefan verfasserin aut Jens Pahnke verfasserin aut Sven Marcel Stefan verfasserin aut In Computational and Structural Biotechnology Journal Elsevier, 2013 19(2021), Seite 6490-6504 (DE-627)731890086 (DE-600)2694435-2 20010370 nnns volume:19 year:2021 pages:6490-6504 https://doi.org/10.1016/j.csbj.2021.11.035 kostenfrei https://doaj.org/article/c222e50d710e4b9e9d540cec71d79b14 kostenfrei http://www.sciencedirect.com/science/article/pii/S2001037021005006 kostenfrei https://doaj.org/toc/2001-0370 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 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 19 2021 6490-6504
spelling	10.1016/j.csbj.2021.11.035 doi (DE-627)DOAJ019080743 (DE-599)DOAJc222e50d710e4b9e9d540cec71d79b14 DE-627 ger DE-627 rakwb eng TP248.13-248.65 Vigneshwaran Namasivayam verfasserin aut Binding mode analysis of ABCA7 for the prediction of novel Alzheimer's disease therapeutics 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The adenosine-triphosphate-(ATP)-binding cassette (ABC) transporter ABCA7 is a genetic risk factor for Alzheimer’s disease (AD). Defective ABCA7 promotes AD development and/or progression. Unfortunately, ABCA7 belongs to the group of ‘under-studied’ ABC transporters that cannot be addressed by small-molecules. However, such small-molecules would allow for the exploration of ABCA7 as pharmacological target for the development of new AD diagnostics and therapeutics. Pan-ABC transporter modulators inherit the potential to explore under-studied ABC transporters as novel pharmacological targets by potentially binding to the proposed ‘multitarget binding site’. Using the recently reported cryogenic-electron microscopy (cryo-EM) structures of ABCA1 and ABCA4, a homology model of ABCA7 has been generated. A set of novel, diverse, and potent pan-ABC transporter inhibitors has been docked to this ABCA7 homology model for the discovery of the multitarget binding site. Subsequently, application of pharmacophore modelling identified the essential pharmacophore features of these compounds that may support the rational drug design of innovative diagnostics and therapeutics against AD. ABC transporter (ABCA1, ABCA4, ABCA7) Alzheimer’s disease (AD) Multitarget modulation (PANABC) PET tracer (PETABC) Polypharmacology Rational drug design and development Biotechnology Katja Stefan verfasserin aut Jens Pahnke verfasserin aut Sven Marcel Stefan verfasserin aut In Computational and Structural Biotechnology Journal Elsevier, 2013 19(2021), Seite 6490-6504 (DE-627)731890086 (DE-600)2694435-2 20010370 nnns volume:19 year:2021 pages:6490-6504 https://doi.org/10.1016/j.csbj.2021.11.035 kostenfrei https://doaj.org/article/c222e50d710e4b9e9d540cec71d79b14 kostenfrei http://www.sciencedirect.com/science/article/pii/S2001037021005006 kostenfrei https://doaj.org/toc/2001-0370 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 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 19 2021 6490-6504
allfields_unstemmed	10.1016/j.csbj.2021.11.035 doi (DE-627)DOAJ019080743 (DE-599)DOAJc222e50d710e4b9e9d540cec71d79b14 DE-627 ger DE-627 rakwb eng TP248.13-248.65 Vigneshwaran Namasivayam verfasserin aut Binding mode analysis of ABCA7 for the prediction of novel Alzheimer's disease therapeutics 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The adenosine-triphosphate-(ATP)-binding cassette (ABC) transporter ABCA7 is a genetic risk factor for Alzheimer’s disease (AD). Defective ABCA7 promotes AD development and/or progression. Unfortunately, ABCA7 belongs to the group of ‘under-studied’ ABC transporters that cannot be addressed by small-molecules. However, such small-molecules would allow for the exploration of ABCA7 as pharmacological target for the development of new AD diagnostics and therapeutics. Pan-ABC transporter modulators inherit the potential to explore under-studied ABC transporters as novel pharmacological targets by potentially binding to the proposed ‘multitarget binding site’. Using the recently reported cryogenic-electron microscopy (cryo-EM) structures of ABCA1 and ABCA4, a homology model of ABCA7 has been generated. A set of novel, diverse, and potent pan-ABC transporter inhibitors has been docked to this ABCA7 homology model for the discovery of the multitarget binding site. Subsequently, application of pharmacophore modelling identified the essential pharmacophore features of these compounds that may support the rational drug design of innovative diagnostics and therapeutics against AD. ABC transporter (ABCA1, ABCA4, ABCA7) Alzheimer’s disease (AD) Multitarget modulation (PANABC) PET tracer (PETABC) Polypharmacology Rational drug design and development Biotechnology Katja Stefan verfasserin aut Jens Pahnke verfasserin aut Sven Marcel Stefan verfasserin aut In Computational and Structural Biotechnology Journal Elsevier, 2013 19(2021), Seite 6490-6504 (DE-627)731890086 (DE-600)2694435-2 20010370 nnns volume:19 year:2021 pages:6490-6504 https://doi.org/10.1016/j.csbj.2021.11.035 kostenfrei https://doaj.org/article/c222e50d710e4b9e9d540cec71d79b14 kostenfrei http://www.sciencedirect.com/science/article/pii/S2001037021005006 kostenfrei https://doaj.org/toc/2001-0370 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 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 19 2021 6490-6504
allfieldsGer	10.1016/j.csbj.2021.11.035 doi (DE-627)DOAJ019080743 (DE-599)DOAJc222e50d710e4b9e9d540cec71d79b14 DE-627 ger DE-627 rakwb eng TP248.13-248.65 Vigneshwaran Namasivayam verfasserin aut Binding mode analysis of ABCA7 for the prediction of novel Alzheimer's disease therapeutics 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The adenosine-triphosphate-(ATP)-binding cassette (ABC) transporter ABCA7 is a genetic risk factor for Alzheimer’s disease (AD). Defective ABCA7 promotes AD development and/or progression. Unfortunately, ABCA7 belongs to the group of ‘under-studied’ ABC transporters that cannot be addressed by small-molecules. However, such small-molecules would allow for the exploration of ABCA7 as pharmacological target for the development of new AD diagnostics and therapeutics. Pan-ABC transporter modulators inherit the potential to explore under-studied ABC transporters as novel pharmacological targets by potentially binding to the proposed ‘multitarget binding site’. Using the recently reported cryogenic-electron microscopy (cryo-EM) structures of ABCA1 and ABCA4, a homology model of ABCA7 has been generated. A set of novel, diverse, and potent pan-ABC transporter inhibitors has been docked to this ABCA7 homology model for the discovery of the multitarget binding site. Subsequently, application of pharmacophore modelling identified the essential pharmacophore features of these compounds that may support the rational drug design of innovative diagnostics and therapeutics against AD. ABC transporter (ABCA1, ABCA4, ABCA7) Alzheimer’s disease (AD) Multitarget modulation (PANABC) PET tracer (PETABC) Polypharmacology Rational drug design and development Biotechnology Katja Stefan verfasserin aut Jens Pahnke verfasserin aut Sven Marcel Stefan verfasserin aut In Computational and Structural Biotechnology Journal Elsevier, 2013 19(2021), Seite 6490-6504 (DE-627)731890086 (DE-600)2694435-2 20010370 nnns volume:19 year:2021 pages:6490-6504 https://doi.org/10.1016/j.csbj.2021.11.035 kostenfrei https://doaj.org/article/c222e50d710e4b9e9d540cec71d79b14 kostenfrei http://www.sciencedirect.com/science/article/pii/S2001037021005006 kostenfrei https://doaj.org/toc/2001-0370 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 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 19 2021 6490-6504
allfieldsSound	10.1016/j.csbj.2021.11.035 doi (DE-627)DOAJ019080743 (DE-599)DOAJc222e50d710e4b9e9d540cec71d79b14 DE-627 ger DE-627 rakwb eng TP248.13-248.65 Vigneshwaran Namasivayam verfasserin aut Binding mode analysis of ABCA7 for the prediction of novel Alzheimer's disease therapeutics 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The adenosine-triphosphate-(ATP)-binding cassette (ABC) transporter ABCA7 is a genetic risk factor for Alzheimer’s disease (AD). Defective ABCA7 promotes AD development and/or progression. Unfortunately, ABCA7 belongs to the group of ‘under-studied’ ABC transporters that cannot be addressed by small-molecules. However, such small-molecules would allow for the exploration of ABCA7 as pharmacological target for the development of new AD diagnostics and therapeutics. Pan-ABC transporter modulators inherit the potential to explore under-studied ABC transporters as novel pharmacological targets by potentially binding to the proposed ‘multitarget binding site’. Using the recently reported cryogenic-electron microscopy (cryo-EM) structures of ABCA1 and ABCA4, a homology model of ABCA7 has been generated. A set of novel, diverse, and potent pan-ABC transporter inhibitors has been docked to this ABCA7 homology model for the discovery of the multitarget binding site. Subsequently, application of pharmacophore modelling identified the essential pharmacophore features of these compounds that may support the rational drug design of innovative diagnostics and therapeutics against AD. ABC transporter (ABCA1, ABCA4, ABCA7) Alzheimer’s disease (AD) Multitarget modulation (PANABC) PET tracer (PETABC) Polypharmacology Rational drug design and development Biotechnology Katja Stefan verfasserin aut Jens Pahnke verfasserin aut Sven Marcel Stefan verfasserin aut In Computational and Structural Biotechnology Journal Elsevier, 2013 19(2021), Seite 6490-6504 (DE-627)731890086 (DE-600)2694435-2 20010370 nnns volume:19 year:2021 pages:6490-6504 https://doi.org/10.1016/j.csbj.2021.11.035 kostenfrei https://doaj.org/article/c222e50d710e4b9e9d540cec71d79b14 kostenfrei http://www.sciencedirect.com/science/article/pii/S2001037021005006 kostenfrei https://doaj.org/toc/2001-0370 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 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 19 2021 6490-6504
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topic_facet	ABC transporter (ABCA1, ABCA4, ABCA7) Alzheimer’s disease (AD) Multitarget modulation (PANABC) PET tracer (PETABC) Polypharmacology Rational drug design and development Biotechnology
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callnumber-first	T - Technology
author	Vigneshwaran Namasivayam
spellingShingle	Vigneshwaran Namasivayam misc TP248.13-248.65 misc ABC transporter (ABCA1, ABCA4, ABCA7) misc Alzheimer’s disease (AD) misc Multitarget modulation (PANABC) misc PET tracer (PETABC) misc Polypharmacology misc Rational drug design and development misc Biotechnology Binding mode analysis of ABCA7 for the prediction of novel Alzheimer's disease therapeutics
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topic_title	TP248.13-248.65 Binding mode analysis of ABCA7 for the prediction of novel Alzheimer's disease therapeutics ABC transporter (ABCA1, ABCA4, ABCA7) Alzheimer’s disease (AD) Multitarget modulation (PANABC) PET tracer (PETABC) Polypharmacology Rational drug design and development
topic	misc TP248.13-248.65 misc ABC transporter (ABCA1, ABCA4, ABCA7) misc Alzheimer’s disease (AD) misc Multitarget modulation (PANABC) misc PET tracer (PETABC) misc Polypharmacology misc Rational drug design and development misc Biotechnology
topic_unstemmed	misc TP248.13-248.65 misc ABC transporter (ABCA1, ABCA4, ABCA7) misc Alzheimer’s disease (AD) misc Multitarget modulation (PANABC) misc PET tracer (PETABC) misc Polypharmacology misc Rational drug design and development misc Biotechnology
topic_browse	misc TP248.13-248.65 misc ABC transporter (ABCA1, ABCA4, ABCA7) misc Alzheimer’s disease (AD) misc Multitarget modulation (PANABC) misc PET tracer (PETABC) misc Polypharmacology misc Rational drug design and development misc Biotechnology
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title	Binding mode analysis of ABCA7 for the prediction of novel Alzheimer's disease therapeutics
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title_full	Binding mode analysis of ABCA7 for the prediction of novel Alzheimer's disease therapeutics
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title_sort	binding mode analysis of abca7 for the prediction of novel alzheimer's disease therapeutics
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title_auth	Binding mode analysis of ABCA7 for the prediction of novel Alzheimer's disease therapeutics
abstract	The adenosine-triphosphate-(ATP)-binding cassette (ABC) transporter ABCA7 is a genetic risk factor for Alzheimer’s disease (AD). Defective ABCA7 promotes AD development and/or progression. Unfortunately, ABCA7 belongs to the group of ‘under-studied’ ABC transporters that cannot be addressed by small-molecules. However, such small-molecules would allow for the exploration of ABCA7 as pharmacological target for the development of new AD diagnostics and therapeutics. Pan-ABC transporter modulators inherit the potential to explore under-studied ABC transporters as novel pharmacological targets by potentially binding to the proposed ‘multitarget binding site’. Using the recently reported cryogenic-electron microscopy (cryo-EM) structures of ABCA1 and ABCA4, a homology model of ABCA7 has been generated. A set of novel, diverse, and potent pan-ABC transporter inhibitors has been docked to this ABCA7 homology model for the discovery of the multitarget binding site. Subsequently, application of pharmacophore modelling identified the essential pharmacophore features of these compounds that may support the rational drug design of innovative diagnostics and therapeutics against AD.
abstractGer	The adenosine-triphosphate-(ATP)-binding cassette (ABC) transporter ABCA7 is a genetic risk factor for Alzheimer’s disease (AD). Defective ABCA7 promotes AD development and/or progression. Unfortunately, ABCA7 belongs to the group of ‘under-studied’ ABC transporters that cannot be addressed by small-molecules. However, such small-molecules would allow for the exploration of ABCA7 as pharmacological target for the development of new AD diagnostics and therapeutics. Pan-ABC transporter modulators inherit the potential to explore under-studied ABC transporters as novel pharmacological targets by potentially binding to the proposed ‘multitarget binding site’. Using the recently reported cryogenic-electron microscopy (cryo-EM) structures of ABCA1 and ABCA4, a homology model of ABCA7 has been generated. A set of novel, diverse, and potent pan-ABC transporter inhibitors has been docked to this ABCA7 homology model for the discovery of the multitarget binding site. Subsequently, application of pharmacophore modelling identified the essential pharmacophore features of these compounds that may support the rational drug design of innovative diagnostics and therapeutics against AD.
abstract_unstemmed	The adenosine-triphosphate-(ATP)-binding cassette (ABC) transporter ABCA7 is a genetic risk factor for Alzheimer’s disease (AD). Defective ABCA7 promotes AD development and/or progression. Unfortunately, ABCA7 belongs to the group of ‘under-studied’ ABC transporters that cannot be addressed by small-molecules. However, such small-molecules would allow for the exploration of ABCA7 as pharmacological target for the development of new AD diagnostics and therapeutics. Pan-ABC transporter modulators inherit the potential to explore under-studied ABC transporters as novel pharmacological targets by potentially binding to the proposed ‘multitarget binding site’. Using the recently reported cryogenic-electron microscopy (cryo-EM) structures of ABCA1 and ABCA4, a homology model of ABCA7 has been generated. A set of novel, diverse, and potent pan-ABC transporter inhibitors has been docked to this ABCA7 homology model for the discovery of the multitarget binding site. Subsequently, application of pharmacophore modelling identified the essential pharmacophore features of these compounds that may support the rational drug design of innovative diagnostics and therapeutics against AD.
collection_details	GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 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
title_short	Binding mode analysis of ABCA7 for the prediction of novel Alzheimer's disease therapeutics
url	https://doi.org/10.1016/j.csbj.2021.11.035 https://doaj.org/article/c222e50d710e4b9e9d540cec71d79b14 http://www.sciencedirect.com/science/article/pii/S2001037021005006 https://doaj.org/toc/2001-0370
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up_date	2024-07-03T21:40:40.466Z
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