Effects of herbicides and fungicides on the soil chitinolytic activity. A molecular docking approach

• Autorzy: Vlădoiu D. L. , Nicoleta Filimon M. N. , Ostafe V. , Isvoran A.

Identyfikatory

DOI

10.1515/eces-2015-0025

Warianty tytułu

PL

Wpływ herbicydów i fungicydów na aktywność chitynolityczną gleb. Podejście dokowania molekularnego

• Języki publikacji: EN

Abstrakty

EN

A molecular docking study was undertaken using the programs SwissDock and PatchDock to assess the interactions of the bacterial chitinases belonging to the GH18 and GH19 families with two herbicides (chlorsulfuron and nicosulfuron) and two fungicides (difenoconazole and drazoxolon). Both molecular docking programs predict that all considered pesticides bind to the active sites of chitinases produced by soil microorganisms. There are correlations for predicted binding energy values for receptor-ligand complexes obtained using the two programs consolidating the prediction of the chitinases-pesticides interactions. The interactions of chitinases with pesticides involve the same residues as their interactions with known inhibitors suggesting the inhibitory potential of pesticides. Pesticides interact stronger with chitinases belonging to the GH18 family, their active sites reflecting higher polarity than those of the GH19 chitinases. Also, herbicides reveal a higher inhibitory potential to bacterial chitinases than fungicides.

PL

W celu oceny oddziaływań chitynaz bakteryjnych należących do rodziny GH18 i GH19 z dwoma herbicydami (chlorosulfuron i nikosulfuron) i dwoma fungicydami (difenokonazol i drazoxolon) przeprowadzono badania dokowania molekularnego za pomocą programów SwissDock i PatchDock. Oba programy dokowania molekularnego przewidują, że wszystkie badane pestycydy wiążą się z miejscami aktywnymi chitynaz, wytwarzanych przez drobnoustroje glebowe. Istnieją korelacje dla przewidywanych wartości energii wiązania kompleksów receptor-ligand uzyskanych za pomocą dwóch programów, potwierdzając przewidywane interakcje między chitynazami a pestycydami. Oddziaływania chitynaz z pestycydami dotyczą tych samych reszt, jak ich interakcje ze znanymi inhibitorami, co sugeruje hamujące zdolności pestycydów. Pestycydy oddziałują silniej z chitynazami należącymi do rodziny GH18 - ich miejsca aktywne wykazują wyższą polarność niż te z chitynaz GH19. Ponadto, herbicydy wykazują wyższe zdolności hamujące wobec chitynaz bakteryjnych w porównaniu do fungicydów.

Słowa kluczowe

EN

molecular docking; herbicides; fungicides; chitinolytic activity; inhibitory potential

PL

dokowanie molekularne; herbicydy; fungicydy; aktywność chitynolityczna; zdolności hamujące

• Wydawca: Towarzystwo Chemii i Inżynierii Ekologicznej
• Czasopismo: Ecological Chemistry and Engineering. S
• Rocznik: 2015
• Tom: Vol. 22, nr 3
• Strony: 439--450
• Opis fizyczny: Bibliogr. 49 poz., rys., tab.

Twórcy

autor

Vlădoiu D. L.

• Department of Biology-Chemistry, West University of Timisoara, 16 Pestalozzi, 300315 Timisoara, Environmental Advanced Researches Laboratories, Oituz 4, 300086 Timisoara, Romania

autor

Nicoleta Filimon M. N.

• Department of Biology-Chemistry, West University of Timisoara, 16 Pestalozzi, 300315 Timisoara, Environmental Advanced Researches Laboratories, Oituz 4, 300086 Timisoara, Romania

autor

Ostafe V.

• Department of Biology-Chemistry, West University of Timisoara, 16 Pestalozzi, 300315 Timisoara, Environmental Advanced Researches Laboratories, Oituz 4, 300086 Timisoara, Romania

autor

Isvoran A.

• Department of Biology-Chemistry, West University of Timisoara, 16 Pestalozzi, 300315 Timisoara, Environmental Advanced Researches Laboratories, Oituz 4, 300086 Timisoara, Romania

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