QSAR Studies Regarding Some Not Yet Synthesized Tacrine Derivatives

Hrubaru, Madalina; Tarko, Laszlo

Madalina Hrubaru, Laszlo Tarko

QSAR Studies Regarding Some Not Yet Synthesized Tacrine Derivatives

Abstract:

In QSAR study #1 the analyzed group includes only 127 molecules in the calibration set (molecules having known value of the biochemical activity). There are six molecular fragments identified as favorable for a high value of the bio-activity. The equation QSAR #1 emphasized a very complex influence of the constitutional and electrostatic/electronic characteristics and molecular size on bio-activity of tacrine derivatives. In addition, one can inferr the existence of some synergistic effects of certain molecular features. The second QSAR study uses a very different database: 103 molecules in the calibration set, 47 molecules in the validation set (the most similar molecules in the calibration set with the molecules in the prediction set) and 34 molecules in the prediction set (molecules having unknow value of the biochemical activity). According to a specific statistical criterion, there are seven molecules in the prediction set identified as recommended for synthesis.

Keywords:
Drug design; QSPR/QSAR; Tacrine derivatives

Issue: 2019, Volume 70, Issue 8

Pages: 3077-3085

Publication date: 2019/9/15

https://doi.org/10.37358/RC.19.8.7491

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This article is published under the Creative Commons Attribution 4.0 International License

Citation Styles

Cite this article as:
HRUBARU, M., TARKO, L., QSAR Studies Regarding Some Not Yet Synthesized Tacrine Derivatives, Rev. Chim., 70(8), 2019, 3077-3085.

Vancouver
Hrubaru M, Tarko L. QSAR Studies Regarding Some Not Yet Synthesized Tacrine Derivatives. Rev. Chim.[internet]. 2019 Aug;70(8):3077-3085. Available from: https://doi.org/10.37358/RC.19.8.7491

APA 6th edition
Hrubaru, M., Tarko, L. (2019). QSAR Studies Regarding Some Not Yet Synthesized Tacrine Derivatives. Revista de Chimie, 70(8), 3077-3085. https://doi.org/10.37358/RC.19.8.7491

Harvard
Hrubaru, M., Tarko, L. (2019). 'QSAR Studies Regarding Some Not Yet Synthesized Tacrine Derivatives', Revista de Chimie, 70(8), pp. 3077-3085. https://doi.org/10.37358/RC.19.8.7491

IEEE
M. Hrubaru, L. Tarko, "QSAR Studies Regarding Some Not Yet Synthesized Tacrine Derivatives". Revista de Chimie, vol. 70, no. 8, pp. 3077-3085, 2019. [online]. https://doi.org/10.37358/RC.19.8.7491

Text
Madalina Hrubaru, Laszlo Tarko,
QSAR Studies Regarding Some Not Yet Synthesized Tacrine Derivatives,
Revista de Chimie,
Volume 70, Issue 8,
2019,
Pages 3077-3085,
ISSN 2668-8212,
https://doi.org/10.37358/RC.19.8.7491.
(https://revistadechimie.ro/Articles.asp?ID=7491)
Keywords: Drug design; QSPR/QSAR; Tacrine derivatives

RIS
TY - JOUR
T1 - QSAR Studies Regarding Some Not Yet Synthesized Tacrine Derivatives
A1 - Hrubaru, Madalina
A2 - Tarko, Laszlo
JF - Revista de Chimie
JO - Rev. Chim.
PB - Revista de Chimie SRL
SN - 2668-8212
Y1 - 2019
VL - 70
IS - 8
SP - 3077
EP - 3085
UR - https://doi.org/10.37358/RC.19.8.7491
KW - Drug design
KW - QSPR/QSAR
KW - Tacrine derivatives
ER -

BibTex
@article{RevCh2019P3077,
author = {Hrubaru Madalina and Tarko Laszlo},
title = {QSAR Studies Regarding Some Not Yet Synthesized Tacrine Derivatives},
journal = {Revista de Chimie},
volume = {70},
number = {8},
pages = {3077-3085},
year = {2019},
issn = {2668-8212},
doi = {https://doi.org/10.37358/RC.19.8.7491},
url = {https://revistadechimie.ro/Articles.asp?ID=7491}
}

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