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Cation-induced pesticide binding and release by a functionalized calix[4]arene molecular host.

Luo L, Zhang X, Feng N, Tian D, Deng H, Li H - Sci Rep (2015)

Bottom Line: Ion-controlled switchable progress is very important in many biological behaviors.Here, we reported K(+)-controlled switch, this switch system exhibited excellent carbaryl (G) binding/release by fluorescent (FL), ultraviolet-visible (UV) spectrums and (1)H NMR spectroscopy.More importantly, the K(+)-controlled G binding/release switch based on C4C5 not only in the solution, but also on the surface, promising for the application for the pesticide controlled release.

View Article: PubMed Central - PubMed

Affiliation: Key Laboratory of Pesticide and Chemical Biology (CCNU), Ministry of Education, College of Chemistry, Central China Normal University, Wuhan 430079 (P. R. China).

ABSTRACT
Ion-controlled switchable progress is very important in many biological behaviors. Here, we reported K(+)-controlled switch, this switch system exhibited excellent carbaryl (G) binding/release by fluorescent (FL), ultraviolet-visible (UV) spectrums and (1)H NMR spectroscopy. More importantly, the K(+)-controlled G binding/release switch based on C4C5 not only in the solution, but also on the surface, promising for the application for the pesticide controlled release.

No MeSH data available.


(a) The side view on the optimized structure of [C4C5+G] complex, the binding energy was −0.0014 a.u./mol (in the C4C5 the yellow atoms represent carbon, red atoms represent oxygen, blue atoms represent nitrogen, white atom represents hydrogen; in the G, the cyan atoms represent carbon, the blue atoms represent nitrogen, red atoms represent oxygen). (b) The top view on the optimized structure of [C4C5+K+], the binding energy was −0.9438 a.u./mol (the yellow atoms represent carbon, red atoms represent oxygen, purple atom represents potassium). Which demonstrated the complex of [C4C5+K+] was much stable than [C4C5+G]. The space of [C4C5+K+] is 6.4Å, 7.2Å, which is much bigger than [C4C5+G] and make G release from the space.
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f5: (a) The side view on the optimized structure of [C4C5+G] complex, the binding energy was −0.0014 a.u./mol (in the C4C5 the yellow atoms represent carbon, red atoms represent oxygen, blue atoms represent nitrogen, white atom represents hydrogen; in the G, the cyan atoms represent carbon, the blue atoms represent nitrogen, red atoms represent oxygen). (b) The top view on the optimized structure of [C4C5+K+], the binding energy was −0.9438 a.u./mol (the yellow atoms represent carbon, red atoms represent oxygen, purple atom represents potassium). Which demonstrated the complex of [C4C5+K+] was much stable than [C4C5+G]. The space of [C4C5+K+] is 6.4Å, 7.2Å, which is much bigger than [C4C5+G] and make G release from the space.

Mentions: Further, the binding of C4C5 and G, K+ were also examined by Gaussian03. The results were shown in Fig. 5. The host C4C5 was yellow, the guest carbaryl was green, oxygen atoms were red, nitrogen atoms were blue, hydrogen atoms were white, purple atom was potassium. The structure of C4C5 and the complex of [C4C5+G], [C4C5+K+] have been optimized by going through a cascade process starting from HF/3-21G → HF/6-31G → B3LYP/3-21G → B3LYP/6-31G. Meanwhile, the frequency analysis calculations were performed and the absence of imaginary frequencies indicated the low energy minimum of the structures obtained. All the energy were obtained by the equation of ΔE (binding energy) = E (host − guest) − [(E (host) + E (guest)], [C4C5+G] binding energy is −0.0014 a.u./mol, [C4C5+G+K+] binding energy is 0.05789 a.u./mol, while [C4C5+K+] is −0.9438 a.u./mol, comparing to these energy, which indicated that [C4C5+K+] complex is much stable than [C4C5+G] complex. The space of [C4C5+G] is 6.1Å, 7.1Å, while [C4C5+K+] is 6.4Å, 7.2Å, which indicated that K+ interacted with C4C5 made the space of become bigger and G can released from the space. These results of molecular mechanics calculation were generally consistent with the UV, 1H NMR experimental results. All the calculation details were shown in Supplementary Fig. S10, Fig. S11, Fig. S12.


Cation-induced pesticide binding and release by a functionalized calix[4]arene molecular host.

Luo L, Zhang X, Feng N, Tian D, Deng H, Li H - Sci Rep (2015)

(a) The side view on the optimized structure of [C4C5+G] complex, the binding energy was −0.0014 a.u./mol (in the C4C5 the yellow atoms represent carbon, red atoms represent oxygen, blue atoms represent nitrogen, white atom represents hydrogen; in the G, the cyan atoms represent carbon, the blue atoms represent nitrogen, red atoms represent oxygen). (b) The top view on the optimized structure of [C4C5+K+], the binding energy was −0.9438 a.u./mol (the yellow atoms represent carbon, red atoms represent oxygen, purple atom represents potassium). Which demonstrated the complex of [C4C5+K+] was much stable than [C4C5+G]. The space of [C4C5+K+] is 6.4Å, 7.2Å, which is much bigger than [C4C5+G] and make G release from the space.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4355745&req=5

f5: (a) The side view on the optimized structure of [C4C5+G] complex, the binding energy was −0.0014 a.u./mol (in the C4C5 the yellow atoms represent carbon, red atoms represent oxygen, blue atoms represent nitrogen, white atom represents hydrogen; in the G, the cyan atoms represent carbon, the blue atoms represent nitrogen, red atoms represent oxygen). (b) The top view on the optimized structure of [C4C5+K+], the binding energy was −0.9438 a.u./mol (the yellow atoms represent carbon, red atoms represent oxygen, purple atom represents potassium). Which demonstrated the complex of [C4C5+K+] was much stable than [C4C5+G]. The space of [C4C5+K+] is 6.4Å, 7.2Å, which is much bigger than [C4C5+G] and make G release from the space.
Mentions: Further, the binding of C4C5 and G, K+ were also examined by Gaussian03. The results were shown in Fig. 5. The host C4C5 was yellow, the guest carbaryl was green, oxygen atoms were red, nitrogen atoms were blue, hydrogen atoms were white, purple atom was potassium. The structure of C4C5 and the complex of [C4C5+G], [C4C5+K+] have been optimized by going through a cascade process starting from HF/3-21G → HF/6-31G → B3LYP/3-21G → B3LYP/6-31G. Meanwhile, the frequency analysis calculations were performed and the absence of imaginary frequencies indicated the low energy minimum of the structures obtained. All the energy were obtained by the equation of ΔE (binding energy) = E (host − guest) − [(E (host) + E (guest)], [C4C5+G] binding energy is −0.0014 a.u./mol, [C4C5+G+K+] binding energy is 0.05789 a.u./mol, while [C4C5+K+] is −0.9438 a.u./mol, comparing to these energy, which indicated that [C4C5+K+] complex is much stable than [C4C5+G] complex. The space of [C4C5+G] is 6.1Å, 7.1Å, while [C4C5+K+] is 6.4Å, 7.2Å, which indicated that K+ interacted with C4C5 made the space of become bigger and G can released from the space. These results of molecular mechanics calculation were generally consistent with the UV, 1H NMR experimental results. All the calculation details were shown in Supplementary Fig. S10, Fig. S11, Fig. S12.

Bottom Line: Ion-controlled switchable progress is very important in many biological behaviors.Here, we reported K(+)-controlled switch, this switch system exhibited excellent carbaryl (G) binding/release by fluorescent (FL), ultraviolet-visible (UV) spectrums and (1)H NMR spectroscopy.More importantly, the K(+)-controlled G binding/release switch based on C4C5 not only in the solution, but also on the surface, promising for the application for the pesticide controlled release.

View Article: PubMed Central - PubMed

Affiliation: Key Laboratory of Pesticide and Chemical Biology (CCNU), Ministry of Education, College of Chemistry, Central China Normal University, Wuhan 430079 (P. R. China).

ABSTRACT
Ion-controlled switchable progress is very important in many biological behaviors. Here, we reported K(+)-controlled switch, this switch system exhibited excellent carbaryl (G) binding/release by fluorescent (FL), ultraviolet-visible (UV) spectrums and (1)H NMR spectroscopy. More importantly, the K(+)-controlled G binding/release switch based on C4C5 not only in the solution, but also on the surface, promising for the application for the pesticide controlled release.

No MeSH data available.