In Silico Determination of The Antifungal Effect of Plant Active Molecules Against Botrytis Cinerea by Molecular Docking

Year 2024, , 323 - 334, 30.06.2024

Vildan Atalay , Beyza Yılmaz , Mehmet Emin Uras

https://doi.org/10.29133/yyutbd.1377395

Abstract

Botrytis cinerea, which has developed many strategies to infect plants, can survive in harsh environmental conditions, and has a wide host range, has become an important problem both economically and ecologically by causing tons of crop losses for many years. The residues in soil and crops caused by chemical pesticides used to get rid of agricultural pests pose serious threats to human and environmental health, such as hormonal abnormalities and acute respiratory poisoning, especially in children. The most critical step to avoid these hazards will be to replace chemical pesticides with plant-active molecules. At the same time, these studies primarily in silico will provide a return in terms of both time and cost. Inhibition of pectin methyl esterase, an important virulence factor of B. cinerea, will ensure the organism is controlled. In order to determine candidate biofungicide effector molecules, QSAR parameter values of 409 plant active molecules were calculated. Firstly, conformer distribution and geometry optimizations were performed with Spartan 14’ software. Docking studies of the optimized molecules were carried out through Autodock Vina software, while visualization studies to make sense of the interactions between the target receptor structure and effector molecules were used by BIOVIA Discovery Studio software. As a result of all the analyses, the molecules that are alternatives to chemical pesticides as biofungicides were determined to be the following molecules: Podolactone B, Repin, Sandaracopimaradienediol, 6-Hydrogenistein, Artemisinin, Lycoricidine, 6-Methoxygossypol, Viscidulin, Ciprofloxacin, and 7,4’-Dihydroxyflavan.

Keywords

Botrytis cinerea, Molecular Docking, QSAR parameters, Biopesticides

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