DFT Based QSAR Studies of Phenyl Triazolinones of Protoporphyrinogen Oxidase Inhibitors
2020 ◽
Vol 5
(4)
◽
pp. 307-311
Keyword(s):
The quantitative structure activity relationships (QSARs) have been investigated on a series of substituted phenyl triazolinones having protoporphyrinogen oxidase (PPO) inhibition activities. The density functional theory (DFT) method is applied to calculate the quantum chemical descriptors. The derived QSAR model is based on three molecular descriptors namely highest occupied molecular orbital (HOMO) energy, electrophilic group frontier electron density (Fg E) and nucleus independent chemical shift (NICS). The best QSAR model has a square correlation coefficient r2 =0.886 and cross-validated square correlation coefficient q2 = 0.837.
2020 ◽
2011 ◽
Vol 1
(1)
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pp. 61-74
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2018 ◽
Vol 96
(10)
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pp. 949-956
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2019 ◽
Vol 20
(6)
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pp. 1450
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2009 ◽
Vol 87
(10)
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pp. 1392-1405
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