3-D-QSAR/CoMFA and recognition models of benzimidazole derivatives at the 5-HT(4) receptor

Maria L. López-Rodríguez; Marta Murcia; Bellinda Benhamú; Alma Viso; Mercedes Campillo; Leonardo Pardo

doi:10.1016/S0960-894X(01)00517-0

3-D-QSAR/CoMFA and recognition models of benzimidazole derivatives at the 5-HT(4) receptor

Maria L. López-Rodríguez, Marta Murcia, Bellinda Benhamú, Alma Viso, Mercedes Campillo, Leonardo Pardo

Research output: Contribution to journal › Article › Research › peer-review

20 Citations (Scopus)

Abstract

3-D-QSAR/CoMFA methodology and computational simulation of ligand recognition have been successfully applied to explain the binding affinities of a series of benzimidazole derivatives 1-24 acting at serotonin 5-HT(4)Rs. Both derived computational models have facilitated the identification of the structural elements of the ligands that are key to high 5-HT(4)R affinity. The results provide the tools for predicting the affinity of related compounds, and for guiding the design and synthesis of new ligands with predetermined affinities and selectivity. © 2001 Elsevier Science Ltd. All rights reserved.

Original language	English
Pages (from-to)	2807-2811
Journal	Bioorganic and Medicinal Chemistry Letters
Volume	11
Issue number	21
DOIs	https://doi.org/10.1016/S0960-894X(01)00517-0
Publication status	Published - 5 Nov 2001

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title = "3-D-QSAR/CoMFA and recognition models of benzimidazole derivatives at the 5-HT(4) receptor",

abstract = "3-D-QSAR/CoMFA methodology and computational simulation of ligand recognition have been successfully applied to explain the binding affinities of a series of benzimidazole derivatives 1-24 acting at serotonin 5-HT(4)Rs. Both derived computational models have facilitated the identification of the structural elements of the ligands that are key to high 5-HT(4)R affinity. The results provide the tools for predicting the affinity of related compounds, and for guiding the design and synthesis of new ligands with predetermined affinities and selectivity. {\textcopyright} 2001 Elsevier Science Ltd. All rights reserved.",

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3-D-QSAR/CoMFA and recognition models of benzimidazole derivatives at the 5-HT(4) receptor. / López-Rodríguez, Maria L.; Murcia, Marta; Benhamú, Bellinda; Viso, Alma; Campillo, Mercedes ; Pardo, Leonardo.

In: Bioorganic and Medicinal Chemistry Letters, Vol. 11, No. 21, 05.11.2001, p. 2807-2811.

Research output: Contribution to journal › Article › Research › peer-review

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T1 - 3-D-QSAR/CoMFA and recognition models of benzimidazole derivatives at the 5-HT(4) receptor

AU - López-Rodríguez, Maria L.

AU - Murcia, Marta

AU - Benhamú, Bellinda

AU - Viso, Alma

AU - Campillo, Mercedes

AU - Pardo, Leonardo

PY - 2001/11/5

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N2 - 3-D-QSAR/CoMFA methodology and computational simulation of ligand recognition have been successfully applied to explain the binding affinities of a series of benzimidazole derivatives 1-24 acting at serotonin 5-HT(4)Rs. Both derived computational models have facilitated the identification of the structural elements of the ligands that are key to high 5-HT(4)R affinity. The results provide the tools for predicting the affinity of related compounds, and for guiding the design and synthesis of new ligands with predetermined affinities and selectivity. © 2001 Elsevier Science Ltd. All rights reserved.

AB - 3-D-QSAR/CoMFA methodology and computational simulation of ligand recognition have been successfully applied to explain the binding affinities of a series of benzimidazole derivatives 1-24 acting at serotonin 5-HT(4)Rs. Both derived computational models have facilitated the identification of the structural elements of the ligands that are key to high 5-HT(4)R affinity. The results provide the tools for predicting the affinity of related compounds, and for guiding the design and synthesis of new ligands with predetermined affinities and selectivity. © 2001 Elsevier Science Ltd. All rights reserved.

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DO - 10.1016/S0960-894X(01)00517-0

M3 - Article

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EP - 2811

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JF - Bioorganic and Medicinal Chemistry Letters

SN - 0960-894X

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