Quantum chemical structure–activity relationships on β‐carbolines as natural monoamine oxidase inhibitors

M. Martin; F. Sanz; M. Campillo; L. Pardo; J. Perez; J. Turmo; J. M. Aulló

doi:10.1002/qua.560230445

Quantum chemical structure–activity relationships on β‐carbolines as natural monoamine oxidase inhibitors

M. Martin, F. Sanz, M. Campillo, L. Pardo, J. Perez, J. Turmo, J. M. Aulló

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

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Abstract

The electron density and the molecular electrostatic potential of the β‐carbolines are studied using ab initio STO‐3G wave functions. The analysis was done from the point of view of a previous model built with monoamine oxidase substrates and irreversible inhibitors. The results confirm the usefulness of the model and make it possible to propose new precision to the molecular electrostatic potential patterns needed to have monoamine oxidase inhibitory activity. Copyright © 1983 John Wiley & Sons, Inc.

Original language	English
Pages (from-to)	1643-1652
Journal	International Journal of Quantum Chemistry
Volume	23
Issue number	4
DOIs	https://doi.org/10.1002/qua.560230445
Publication status	Published - 1 Jan 1983

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title = "Quantum chemical structure–activity relationships on β‐carbolines as natural monoamine oxidase inhibitors",

abstract = "The electron density and the molecular electrostatic potential of the β‐carbolines are studied using ab initio STO‐3G wave functions. The analysis was done from the point of view of a previous model built with monoamine oxidase substrates and irreversible inhibitors. The results confirm the usefulness of the model and make it possible to propose new precision to the molecular electrostatic potential patterns needed to have monoamine oxidase inhibitory activity. Copyright {\textcopyright} 1983 John Wiley & Sons, Inc.",

author = "M. Martin and F. Sanz and M. Campillo and L. Pardo and J. Perez and J. Turmo and Aull{\'o}, {J. M.}",

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AU - Martin, M.

AU - Sanz, F.

AU - Campillo, M.

AU - Pardo, L.

AU - Perez, J.

AU - Turmo, J.

AU - Aulló, J. M.

PY - 1983/1/1

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N2 - The electron density and the molecular electrostatic potential of the β‐carbolines are studied using ab initio STO‐3G wave functions. The analysis was done from the point of view of a previous model built with monoamine oxidase substrates and irreversible inhibitors. The results confirm the usefulness of the model and make it possible to propose new precision to the molecular electrostatic potential patterns needed to have monoamine oxidase inhibitory activity. Copyright © 1983 John Wiley & Sons, Inc.

AB - The electron density and the molecular electrostatic potential of the β‐carbolines are studied using ab initio STO‐3G wave functions. The analysis was done from the point of view of a previous model built with monoamine oxidase substrates and irreversible inhibitors. The results confirm the usefulness of the model and make it possible to propose new precision to the molecular electrostatic potential patterns needed to have monoamine oxidase inhibitory activity. Copyright © 1983 John Wiley & Sons, Inc.

U2 - 10.1002/qua.560230445

DO - 10.1002/qua.560230445

M3 - Article

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EP - 1652

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - 4

ER -

Quantum chemical structure–activity relationships on β‐carbolines as natural monoamine oxidase inhibitors

Abstract

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