In Silico Toxicological Analysis of Active Compounds Present in Selected Pesticides Sold in South-West Nigeria

Autor: Daniel Uwaremhevho Momodu, Toluwase Hezekiah Fatoki, Oluwaseyi Samuel Alebiosu, Deborah Ebunoluwa Ojo, Olapade Samuel Akinlolu, Adedayo Olamide Oyebanji
Jazyk: English<br />Indonesian
Rok vydání: 2024
Předmět:
Zdroj: Jurnal Kesehatan Lingkungan, Vol 16, Iss 3, Pp 200-212 (2024)
Druh dokumentu: article
ISSN: 1829-7285
2540-881X
DOI: 10.20473/jkl.v16i3.2024.200-212
Popis: Introduction: The study investigated the molecular effects of human exposure to commonly used pesticides in Nigeria. Methods: Utilizing computational methods like clustering analysis, toxicokinetic predictions, molecular docking, and molecular dynamic (MD) simulation, various health impacts were identified. Results and Discussion: The results revealed significant gastrointestinal absorption, P-glycoprotein bypass, blood-brain barrier penetration, and cytochrome P450 inhibition for certain pesticide agents. Notably, oxathiapiprolin showed hepatotoxicity, propanil exhibited drug-induced liver injury (DILI), and 2,4-dichloro-phenoxyacetic acid demonstrated carcinogenicity. Respiratory toxicity was predicted for most pesticides, except propanil and N-(2,6-diethylphenyl) acetamide. Molecular targets were identified, such as bifenthrin targeting programmed cell death 1 ligand 1 and Atrazine targeting potassium voltage-gated channel subfamily H member 3. Binding affinities were computed, with oxathiapiprolin showing -6.526 kcal/mol with short transient receptor potential channel 7. Molecular dynamic simulations indicated significant binding energy changes over time. Atrazine's binding with potassium voltage-gated channel subfamily H member 3 exhibited a total binding energy ΔGbind of -39.410 kcal/mol and -49.135 kcal/mol at 0 ns and 100 ns, respectively. Oxathiapiprolin's binding with short transient receptor potential channel 7 showed ΔGbind of -53.481 kcal/mol and -44.122 kcal/mol at 0 ns and 100 ns. Conclusion: This study suggests potential hepatotoxicity and carcinogenicity of certain pesticides, emphasizing the need for environmental monitoring and stringent regulations to safeguard public health.
Databáze: Directory of Open Access Journals
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