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- W4377021088 abstract "The widely used organotin compounds are notorious for their acute toxicity. Experiments revealed that organotin might cause reproductive toxicity by reversibly inhibiting animal aromatase functioning. However, the inhibition mechanism is obscure, especially at the molecular level. Compared to experimental methods, theoretical approaches via computational simulations can help to gain a microscopic view of the mechanism. Here, in an initial attempt to uncover the mechanism, we combined molecular docking and classical molecular dynamics to investigate the binding between organotins and aromatase. The energetics analysis indicated that the van der Waals interaction is the primary driving force of binding the organic tail of organotin and the aromatase center. The hydrogen bond linkage trajectory analysis revealed that water plays a significant role in linking the ligand–water–protein triangle network. As an initial step in studying the mechanism of organotin inhibiting aromatase, this work provides an in-depth understanding of the binding mechanism of organotin. Further, our study will help to develop effective and environmentally friendly methods to treat animals that have already been contaminated by organotin, as well as sustainable solutions for organotin degradation." @default.
- W4377021088 created "2023-05-19" @default.
- W4377021088 creator A5009885145 @default.
- W4377021088 creator A5032539923 @default.
- W4377021088 date "2023-05-18" @default.
- W4377021088 modified "2023-09-26" @default.
- W4377021088 title "A Theoretical Study of Organotin Binding in Aromatase" @default.
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- W4377021088 doi "https://doi.org/10.3390/ijms24108954" @default.
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