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

Érica Cristina Moreno Nascimento, João Batista Lopes Martins

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 Harvard Style

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 - Volume 1: BIOINFORMATICS, (BIOSTEC 2010) ISBN 978-989-674-019-1, pages 245-249. DOI: 10.5220/0002745602450249


in Bibtex Style

@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 - Volume 1: BIOINFORMATICS, (BIOSTEC 2010)},
year={2010},
pages={245-249},
publisher={SciTePress},
organization={INSTICC},
doi={10.5220/0002745602450249},
isbn={978-989-674-019-1},
}


in EndNote Style

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