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Growing Science » Current Chemistry Letters » Chemical design, preparation, agricultural bioefficacy valuation, and molecular docking of some pyridine containing compounds

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Current Chemistry Letters

ISSN 1927-730x (Online) - ISSN 1927-7296 (Print)
Quarterly Publication
Volume 14 Issue 3 pp. 407-416 , 2025

Chemical design, preparation, agricultural bioefficacy valuation, and molecular docking of some pyridine containing compounds Pages 407-416 Right click to download the paper Download PDF

Authors: Abdullah A. Abdalkarim Alsheraa, Abdel Haleem M. Hussein, Adel M. Kamal El-Dean, Eman Ali Thabet, Mokhtar A. Abdul-Malik, Mohamed A. Gad, Fathia Mohammad Qasem Qaid, Ahmed S. Abdelkhalek, Shaban A. A. Abdel-Raheem

DOI: 10.5267/j.ccl.2025.5.001

Keywords: Pyridine derivatives, Cowpea aphid, Insecticidal activity, Molecular docking, Structure-Activity Relationship

Abstract: The development of effective insecticides is crucial for sustainable agriculture. This research focuses on a series of pyridine derivatives (3–9) that were prepared and evaluated for their agricultural bioefficacy as potential insecticides against cowpea aphid, Aphis craccivora Koch (Homoptera: Aphididae). The results demonstrate significant variations in bioefficacy among the tested compounds. Toxicity index analysis revealed the following order of insecticidal activity: 8>4>6>3>5>7>9, highlighting compound 8 as the most potent. Furthermore, potential binding interactions were elucidated through molecular docking studies between these compounds and relevant insect target proteins. So, the observed bioactivity trends were rationalized with the use of the docking data, which offered useful information on the binding affinities and molecular interactions. AChE, or acetylcholine esterase (PDB ID: 2ACE), has been docked against the seven synthetic molecules (3–9). Interestingly, compounds (2-(pyridin-2-ylthio)acetonitrile; 8), (2-(pyridin-2-ylthio)acetic acid; 6), and (ethyl 2-(pyridin-2-ylthio)acetate; 4) had the highest binding affinity, with respective docking scores (S) of -7.51, -7.45, and -7.12 kcal/mol, while compounds (thieno[2,3-b]pyridine derivatives; 7 and 9) had the lowest binding affinity (S=-6.52 and -6.73 kcal/mol, respectively). According to protein-ligand docking configurations, these compounds exhibited a range of binding interactions inside the 2ACE active site. Hence, this study contributes to the development of new pyridine-based insecticides for sustainable pest management in agricultural applications.

How to cite this paper
Alsheraa, A., Hussein, A., El-Dean, A., Thabet, E., Abdul-Malik, M., Gad, M., Qaid, F., Abdelkhalek, A & Abdel-Raheem, S. (2025). Chemical design, preparation, agricultural bioefficacy valuation, and molecular docking of some pyridine containing compounds.Current Chemistry Letters, 14(3), 407-416.

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Journal: Current Chemistry Letters | Year: 2025 | Volume: 14 | Issue: 3 | Views: 399 | Reviews: 0

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