MULTIVARIATE STUDY OF ACHEIS MOLECULES - Mapping Pharmacophoric Profile of AChEIs Via PCA

Érica Cristina Moreno Nascimento; João Batista Lopes Martins

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Paper

MULTIVARIATE STUDY OF ACHEIS MOLECULES - Mapping Pharmacophoric Profile of AChEIs Via PCA

Topics: Biostatistics and Stochastic Models; Pharmaceutical Applications; Structural Bioinformatics

In Proceedings of the First International Conference on Bioinformatics - Volume 0BIOSTEC, 245-249, 2010 , Valencia, Spain

Authors: Érica Cristina Moreno Nascimento and João Batista Lopes Martins

Affiliation: Universidade de Brasília, Brazil

Keyword(s): Alzheimer disease, AChE Inhibitors, DFT, Multivariate analysis, PCA.

Related Ontology Subjects/Areas/Topics: Bioinformatics ; Biomedical Engineering ; Biostatistics and Stochastic Models ; Pharmaceutical Applications ; Structural Bioinformatics

Abstract: Alzheimer's disease (AD) is a degenerative dementia. The causes of AD are not well determined, and the most popular strategy for AD treatment is the cholinergic hypothesis, that consists in the use of drugs with an inhibitory effect on acetylcholinesterase (AChE) enzyme, to prevent the decrease on the neurotransmitter (acetylcholine) concentration in synaptic clefts. Structural, electronic and spatial parameters of 10 drugs with known inhibitory effect on AChE (AChEI) were determined. The parameter values were obtained by means of calculations at B3LYP/6-31+G(d,p) level. The multivariate analysis of principal components (PCA) method was applied to 18 parameters to determine the pharmacophoric profile. PCA study was performed to reduce the sample space of properties and get the ones that are major AChEI components.

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Paper citation in several formats:

Cristina Moreno Nascimento, É. and Batista Lopes Martins, J. (2010). MULTIVARIATE STUDY OF ACHEIS MOLECULES - Mapping Pharmacophoric Profile of AChEIs Via PCA. In Proceedings of the First International Conference on Bioinformatics (BIOSTEC 2010) - BIOINFORMATICS; ISBN 978-989-674-019-1; ISSN 2184-4305, SciTePress, pages 245-249. DOI: 10.5220/0002745602450249

@conference{bioinformatics10,
author={Érica {Cristina Moreno Nascimento}. and João {Batista Lopes Martins}.},
title={MULTIVARIATE STUDY OF ACHEIS MOLECULES - Mapping Pharmacophoric Profile of AChEIs Via PCA},
booktitle={Proceedings of the First International Conference on Bioinformatics (BIOSTEC 2010) - BIOINFORMATICS},
year={2010},
pages={245-249},
publisher={SciTePress},
organization={INSTICC},
doi={10.5220/0002745602450249},
isbn={978-989-674-019-1},
issn={2184-4305},
}

TY - CONF

JO - Proceedings of the First International Conference on Bioinformatics (BIOSTEC 2010) - BIOINFORMATICS
TI - MULTIVARIATE STUDY OF ACHEIS MOLECULES - Mapping Pharmacophoric Profile of AChEIs Via PCA
SN - 978-989-674-019-1
IS - 2184-4305
AU - Cristina Moreno Nascimento, É.
AU - Batista Lopes Martins, J.
PY - 2010
SP - 245
EP - 249
DO - 10.5220/0002745602450249
PB - SciTePress