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• W2024933020 endingPage "1181" @default.
• W2024933020 startingPage "1175" @default.
• W2024933020 abstract "Organotin compounds are the active components of some fungicides, which are potential inhibitors of the F1F0-ATP synthase. The studies about the reaction mechanism might indicate a pathway to understand how these compounds work in biological systems, however, has not been clarified so far. In this line, molecular modeling studies and density functional theory calculations were performed in order to understand the molecular behavior of those compounds when they interact with the active site of the enzyme. Our findings indicate that a strong interaction with His132 can favor a chemical reaction with organotin compounds due to π-π stacking interactions with aromatic rings of organotin compounds. Furthermore, dependence on molecule size is related to possibility of reaction with the amino acid residue His132. Thus, it can also be noticed, for organotin compounds, that substituents with four carbons work by blocking the subunit a, in view of the high energy transition found characterized by steric hindrance." @default.
• W2024933020 created "2016-06-24" @default.
• W2024933020 creator A5004074361 @default.
• W2024933020 creator A5028950207 @default.
• W2024933020 creator A5060472134 @default.
• W2024933020 creator A5082417367 @default.
• W2024933020 date "2013-10-01" @default.
• W2024933020 modified "2023-10-16" @default.
• W2024933020 title "Construction and assessment of reaction models between F₁F₀-synthase and organotin compounds: molecular docking and quantum calculations" @default.
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• W2024933020 doi "https://doi.org/10.1080/07391102.2012.726533" @default.
• W2024933020 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23030507" @default.
• W2024933020 hasPublicationYear "2013" @default.
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