Structure'activity relationships and quantitative structure'activity relationships modeling of some 3-(aryl)-N-(aryl)-1,2,4-Oxadiazol-5-Amine derivatives as anti-proliferative agents

Küçük Resim Yok

Tarih

2015

Dergi Başlığı

Dergi ISSN

Cilt Başlığı

Yayıncı

American Scientific Publishers

Erişim Hakkı

info:eu-repo/semantics/closedAccess

Özet

Quantitative structure activity relationship studies were performed on a series of 3-(aryl)-N-(aryl)- 1,2,4-oxadiazol-5-amines as anti-proliferative agents, multiple linear regression analysis was performed to derive quantitative structure activity relationship models which were further evaluated internally for the prediction of activity. The developed models were cross-validated by the 'leave one out' technique as well as by the calculation of statistical parameters. The best QSAR model i.e., model-2 (R2 = 0 906, Fischer's test value F = 12066) has acceptable statistical quality and predictive potential as indicated by the value of cross validated squared correlation coefficient (q2 = 0 907). The present investigation indicates the importance of the quantum chemical descriptors, constitutional descriptors and hydrophobicity to study the anti-proliferative activity. © 2015 American Scientific Publishers All rights reserved.

Açıklama

Anahtar Kelimeler

1,2,4-Oxadiazole-5-Amine, Anti-Proliferative Activity, MLR, QSAR Model, Linear regression, Molecular graphics, Quantum chemistry, Regression analysis, Structures (built objects), 1,2,4-Oxadiazole-5-Amine, Anti-proliferative activities, MLR, Multiple linear regression analysis, QSAR model, Quantitative structure activity relationship, Quantitative structure activity relationship studies, Squared correlation coefficients, Computational chemistry, 1,2,4-Oxadiazole-5-Amine, Anti-Proliferative Activity, MLR, QSAR Model, Linear regression, Molecular graphics, Quantum chemistry, Regression analysis, Structures (built objects), 1,2,4-Oxadiazole-5-Amine, Anti-proliferative activities, MLR, Multiple linear regression analysis, QSAR model, Quantitative structure activity relationship, Quantitative structure activity relationship studies, Squared correlation coefficients, Computational chemistry

Kaynak

Journal of Computational and Theoretical Nanoscience

WoS Q Değeri

Q2

Scopus Q Değeri

Q4

Cilt

12

Sayı

9

Künye