Experimental and theoretical evaluation of fungicidal and bactericidal activity of 3-alkyl substituted 1H-phospholane oxides

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Resumo

The fungicidal and bacterial activity of the model compound 3-hexyl-1H-phospholan oxide was tested using fungi of the genus Septoria sp., Phytophthora sp., Puccinia sp., and Aspergillus sp., as well as Escherichia coli bacteria. A comprehensive analysis of the experimental data obtained and docking on selected targets of key proteins of each test object made it possible to evaluate the potential pesticidal activity of the phospholane oxide class.

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Sobre autores

T. Tyumkina

Institute of Petrochemistry and Catalysis, Ufa Federal Research Center of the Russian Academy of Sciences

Autor responsável pela correspondência
Email: ttvnmr@gmail.com
Rússia, prosp. Oktyabrya 141, Ufa 450075

K. Bulatova

Ufa State Petroleum Technical University

Email: ttvnmr@gmail.com
Rússia, ul. Kosmonavtov 1, Ufa 450062

D. Islamov

Institute of Petrochemistry and Catalysis, Ufa Federal Research Center of the Russian Academy of Sciences

Email: ttvnmr@gmail.com
Rússia, prosp. Oktyabrya 141, Ufa 450075

A. Makhamatkhanova

Institute of Petrochemistry and Catalysis, Ufa Federal Research Center of the Russian Academy of Sciences

Email: ttvnmr@gmail.com
Rússia, prosp. Oktyabrya 141, Ufa 450075

M. Mallyabaeva

Ufa State Petroleum Technical University

Email: ttvnmr@gmail.com
Rússia, ul. Kosmonavtov 1, Ufa 450062

D. Sabirov

Institute of Petrochemistry and Catalysis, Ufa Federal Research Center of the Russian Academy of Sciences

Email: ttvnmr@gmail.com
Rússia, prosp. Oktyabrya 141, Ufa 450075

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1. JATS XML
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2. Рис. 2. Объекты исследования.

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3. Fig. 2. Objects of research.

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4. 3. Diastereomers of 3-alkyl-1H-phospholan oxides.

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5. Fig. 4. Interaction of SR-propiconazole and phospholan oxides RR-λ 1a, RR-λ 1b and RR-λ 1b with the active site of the CYP51B protein.Hydrophobic interactions are colored light pink, hydrogen bonds are colored green, π-σ interactions are colored purple, Van der Waals interactions are colored mint green, unfavorable interactions of positively charged centers are colored red, π-π interactions are colored pink.The blue color reflects the attraction between oppositely charged centers.

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6. Fig. 5. Interaction of RS-propiconazole and phospholan oxides RR-λ 1a, SS-σ 1a, RR-λ 1b, SS-σ 1b, RR-λ 1b and SS-σ 1b with the active site of the L-ThrDH protein.Hydrophobic interactions are colored light pink, conventional hydrogen bonds are colored green, π-σ interactions are colored purple, Van der Waals interactions are colored mint green, π-anion interactions are colored orange, π-π interactions are colored pink, π-donor the hydrogen bond is colored red, hydrogen bonds involving a hydrogen atom covalently bonded to a carbon atom, they are painted blue.

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7. Fig. 6. Interaction of SR-propiconazole, phospholan oxides RR-λ 1a, RR-λ 1b, SS-σ 1b and RR-λ 1b with the active site of the PBP protein 5. Hydrophobic interactions are colored light pink, hydrogen bonds are colored green, Van der Waals interactions are colored in mint green, favorable interactions of oppositely charged centers are colored orange, unfavorable interactions of positively charged centers are colored red, unfavorable interactions of acceptor centers are colored yellow.

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