Exploring the molecular interactions of 4,4′-dichlorodiphenyldichloroethylene, imidacloprid, lambda-cyhalothrin, and malathion with antioxidant enzymes and their relevance to oxidative stress

IF 6.2
Prem Rajak, Abhratanu Ganguly, Sayantani Nanda
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Abstract

Oxidative stress is a detrimental condition that occurs when there is an imbalance between sub-cellular antioxidants and free radicals. Endogenous antioxidants actively scavenge free radicals and prevent oxidative stress. Pesticides can affect antioxidant activities. However, molecular interactions between the pesticides and endogenous antioxidants are not clear. Hence, objective of the present study is to dissect the intermolecular interactions between the widely-used pesticides (4,4′-dichlorodiphenyldichloroethylene, 4,4′-DDE; imidacloprid, IMD; lambda-cyhalothrin, CYH; malathion, MAL) and major antioxidant enzymes (Glutathione peroxidase-4, Glutathione S-Transferase, Catalase, Glutathione reductase, Superoxide dismutase-1) that might be responsible for altered enzyme activities and induction of oxidative stress. The binding affinity analysis using AutoDock vina and Discovery Studio Visualizer was conducted to unveil the potential intermolecular interactions between the pesticides and antioxidants. In the results, 4,4′-DDE, IMD, CYH, and MAL interacted with the antioxidants through stable hydrogen bonds, carbon-hydrogen bonds, van der Waals, and other hydrophobic interactions. Additionally, considerable binding affinities between the pesticides and enzymes were noted. ADME analyses have also revealed that the majority of pesticides can cross GI, exhibit low to high water solubility, and follow Lipinski's rule. Hence, results of the present study suggest that pesticides can potentially interact with antioxidants to modulate their catalytic activity and induce oxidative stress.

Abstract Image

探讨4,4′-二氯二苯二氯乙烯、吡虫啉、高效氯氰菊酯和马拉硫磷与抗氧化酶的分子相互作用及其与氧化应激的相关性
氧化应激是当亚细胞抗氧化剂和自由基之间不平衡时发生的一种有害状况。内源性抗氧化剂能有效清除自由基,防止氧化应激。农药会影响抗氧化活性。然而,农药与内源抗氧化剂之间的分子相互作用尚不清楚。因此,本研究的目的是剖析广泛使用的农药(4,4 ' -二氯二苯二氯乙烯,4,4 ' -DDE;吡虫啉、IMD;lambda-cyhalothrin CYH;malathion, MAL)和主要的抗氧化酶(谷胱甘肽过氧化物酶-4,谷胱甘肽s -转移酶,过氧化氢酶,谷胱甘肽还原酶,超氧化物歧化酶-1)可能负责改变酶活性和诱导氧化应激。利用AutoDock vina和Discovery Studio Visualizer进行了结合亲和力分析,揭示了农药与抗氧化剂之间潜在的分子间相互作用。结果表明,4,4 ' -DDE、IMD、CYH和MAL通过稳定的氢键、碳氢键、范德华和其他疏水相互作用与抗氧化剂相互作用。此外,还注意到农药和酶之间有相当大的结合亲和力。ADME分析还表明,大多数农药可以穿过GI,表现出低到高的水溶性,并遵循利平斯基规则。因此,本研究结果表明,农药可能与抗氧化剂相互作用,调节其催化活性,诱导氧化应激。
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