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CONICET Digital
Article . 2007
License: CC BY NC SA
Data sources: CONICET Digital
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Bioorganic & Medicinal Chemistry
Article . 2007 . Peer-reviewed
License: Elsevier TDM
Data sources: Crossref
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3D-QSAR design of novel antiepileptic sulfamides

Authors: Gavernet, Luciana; Domínguez Cabrera, María Josefina; Bruno Blanch, Luis Enrique; Estiu, Guillermina Lucia;

3D-QSAR design of novel antiepileptic sulfamides

Abstract

A three-dimensional quantitative structure-activity relationship method, the comparative molecular field analysis (CoMFA), was applied to design new anticonvulsant symmetric sulfamides. The training set (27 structures) was comprised by traditional and new-generation anticonvulsant (AC) ligands that exhibit a potent activity in MES test. Physicochemical determinants of binding, such as steric and electrostatic properties, were mapped onto the molecular structures of the set, in order to interpret graphically the CoMFA results in terms of field contribution maps. The 3D-QSAR models demonstrate a good ability to predict the activity of the designed compounds (r(2)=0.967, q(2)=0.756).

Country
Argentina
Keywords

Male, Models, Molecular, SULFAMIDES, Sulfonamides, Epilepsy, ANTICONVULSANT DRUGS, Molecular Structure, Quantitative Structure-Activity Relationship, Ligands, COMFA, Mice, Structure-Activity Relationship, Drug Design, https://purl.org/becyt/ford/3.1, Animals, DRUG DESIGN, Anticonvulsants, Female, https://purl.org/becyt/ford/3

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    selected citations
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    This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    25
    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    Average
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    Top 10%
    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
    Top 10%
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
25
Average
Top 10%
Top 10%
Green