Modeling of mannich bases fungicidal activity by the MLR approach

Funar-Timofei Simona and Borota Ana and Bora Alina and Curpan Ramona and Avram Sorin: Modeling of mannich bases fungicidal activity by the MLR approach.

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In the present paper, we have carried out quantitative structure-fungicidal activity relationships analysis on a novel series of Mannich bases with trifluoromethyl-1,2,4-triazole and substituted benzylpiperazine moieties reported to have improved fungicidal activity against Fusarium oxysporum f.sp. cucumerinum. The chemical structures were energy minimized based on semiempirical quantum chemical method RM1. The molecular descriptors were calculated using the DRAGON, InstantJchem and ChemProp software. Several models for the prediction of fungicidal activity have been drawn up by using the multiple regression technique (MLR). The genetic algorithm approach was employed for variable selection method to search for the best ranking models. The predictive ability of the MLR models was validated using an external test set of 5 out of 18 molecules. The best MLR model was chosen by observing acceptable r2 2 adj r and 2 LOO q values, low residual errors and high Multi-Criteria Decision Making (MCDM) scores. The MLR equation suggests the positive impact of GETAWAY and edge adjacency matrix descriptors on the fungicidal activity. The high acidic character of the molecule increase the fungicidal activity.

Item Type: Conference or Workshop Item
Journal or Publication Title: Proceedings of the International Symposium on Analytical and Environmental Problems
Date: 2015
Volume: 21
ISBN: 978-963-306-411-5
Page Range: pp. 155-163
Event Title: International Symposium on Analytical and Environmental Problems (21.) (2015) (Szeged)
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Uncontrolled Keywords: Kémia
Additional Information: Bibliogr.: p. 162-163. ; összefoglalás angol nyelven
Date Deposited: 2018. Dec. 05. 14:30
Last Modified: 2022. Aug. 08. 15:47

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