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Article

New Perspective on Comparative Chemometric and Molecular Modeling of Antifungal Activity and Herbicidal Potential of Alkyl and Cycloalkyl s-Triazine Derivatives

Faculty of Technology Novi Sad, University of Novi Sad, 21000 Novi Sad, Serbia
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Author to whom correspondence should be addressed.
Processes 2023, 11(2), 358; https://doi.org/10.3390/pr11020358
Received: 26 December 2022 / Revised: 19 January 2023 / Accepted: 20 January 2023 / Published: 22 January 2023
(This article belongs to the Special Issue Advances in Food Processes Modeling)

Abstract

The contamination of the environment by pesticides is becoming a burning issue in many countries in the World. Development, design, and synthesis of new eco-friendly pesticides and modification of existing ones in order to improve their efficacy with the lowest impact on the environment are two main future possibilities in crop protection and the provision of sufficient food for the growing world population. The present study is focused on the comparative analysis of a series of eight symmetrical triazine derivatives, as potential herbicide candidates with acyclic (alkyl) and cyclic (cycloalkyl) substituents, in terms of their antifungal activity towards Aspergillus flavus as an opportunistic fungal pathogenic microorganism responsible for frequent contaminations of crops with aflatoxin, and in terms of their potential application as herbicides in maize, common wheat, barley, and rice crops. The applied methods include the chemometric pattern recognition method (hierarchical cluster analysis), experimental microbiological analysis of antifungal activity (agar well-diffusion method), and molecular docking of the triazines in the corresponding enzymes. The main findings of the conducted study indicate the significant antifungal activity of the studied triazine derivatives towards A. flavus, particularly the compounds with acyclic substituents; five out of eight studied triazines could be applied as systematic herbicides, while the other three triazines could be used as contact herbicides; the compounds with acyclic substituents could be more suitable for application for various crops protection than triazines with cyclic substituents.
Keywords: chemometrics; molecular modeling; molecular docking; pesticides; Aspergillus flavus; triazines chemometrics; molecular modeling; molecular docking; pesticides; Aspergillus flavus; triazines

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MDPI and ACS Style

Salaković, B.; Kovačević, S.; Karadžić Banjac, M.; Podunavac-Kuzmanović, S.; Jevrić, L.; Pajčin, I.; Grahovac, J. New Perspective on Comparative Chemometric and Molecular Modeling of Antifungal Activity and Herbicidal Potential of Alkyl and Cycloalkyl s-Triazine Derivatives. Processes 2023, 11, 358. https://doi.org/10.3390/pr11020358

AMA Style

Salaković B, Kovačević S, Karadžić Banjac M, Podunavac-Kuzmanović S, Jevrić L, Pajčin I, Grahovac J. New Perspective on Comparative Chemometric and Molecular Modeling of Antifungal Activity and Herbicidal Potential of Alkyl and Cycloalkyl s-Triazine Derivatives. Processes. 2023; 11(2):358. https://doi.org/10.3390/pr11020358

Chicago/Turabian Style

Salaković, Benjamin, Strahinja Kovačević, Milica Karadžić Banjac, Sanja Podunavac-Kuzmanović, Lidija Jevrić, Ivana Pajčin, and Jovana Grahovac. 2023. "New Perspective on Comparative Chemometric and Molecular Modeling of Antifungal Activity and Herbicidal Potential of Alkyl and Cycloalkyl s-Triazine Derivatives" Processes 11, no. 2: 358. https://doi.org/10.3390/pr11020358

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