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AgroChemical Screening Libraries

In general, agrochemicals are known to be chemical products utilized to control pests, pathogens and supply nutrients to the soil. The use of agrochemicals as growth regulators, pesticides, and fertilizers has increased the yield and growth of crops, thus resulting in overall agricultural production stability.

The term “agrochemical” (or “agrichemical”) usually refers to a broad range of pesticides, including insecticides, herbicides, fungicides, and nematicides. It may also refer to synthetic fertilizers, hormones, and other chemical growth agents. The search for effective and environmentally safe agrochemicals is becoming increasingly crucial for humanity.

The Life Chemicals cheminformatics team has designed a proprietary collection of AgroChemical Screening Libraries that consists of the following Screening Subsets:

In total, this Collection comprises almost 18,000 drug-like screening compounds (the merged SD file is available for download on this page). The detailed description of individual Screening Compound Libraries can be found below.

Please, contact us at orders@lifechemicals.com for any additional information and price quotations.

The compound selection can be customized based on your requirements, cherry picking is available.

You can also be interested in our related products:
 

Compound selection

High‐throughput screening (HTS) is an increasingly important approach to sustaining and improving the flow of novel products to the marketplace within the agrochemical industry [1].

Life Chemicals has developed four screening compound libraries of agrochemical-like molecules for agrochemical discovery projects. The screening compounds from our proprietary HTS Compound Collection were filtered by a 2D fingerprint similarity search (Tanimoto 80 % cut-off) against the reference set of known agrochemical compounds (data extracted from www.pesticideinfo.org, ChEBI, and ChEMBL).

In addition, a substructure search was applied. Substructural cores of each class of known agrochemical compounds (fungicides, insecticides, herbicides, microbicides) were selected from the literature [2–19] and relevant online databases. The compounds that belong to the corresponding chemical classes were selected with SYBYL-X and MDL ISIS software packages.

Insecticide Screening Library

Insecticide is any toxic substance used to kill insects. Such substances are mainly applied to combat pests affecting cultivated plants or to destroy disease-causing insects in individual areas. They are classified by structure and mechanism of action. Many insecticides act on the insect nervous system, are growth regulators or endotoxins, etc. The impact of insecticides on the environment and human health and the development of resistance and cross-resistance forces the search for new insecticide compounds that will be more effective and safer than existing ones. Such "modern pesticides" are generally characterized by lower lipophilicity and limited stability. [20-21]

Almost 2,900 insecticide-like screening compounds were selected for this Screening Set. The molecules belong to the following chemical classes:

  • Alkyl phthalates
  • Chloronicotinyl compounds
  • Diacylhydrazines
  • N-methyl carbamates
  • Organochlorine compounds (oligochlorinated)
  • Organophosphorus compounds
  • Pheromones
  • Chlorinated pyrazoles

Figure 1. Insecticide classification and close structural analogs from Life Chemicals are shown [28].

Figure 1. Insecticide classification and close structural analogs from Life Chemicals are shown [28].

Herbicide Screening Library

Herbicides are chemicals used to manipulate or control unwanted vegetation. Mainly, herbicides are utilized in agriculture and forestry. Also, lawns, parks, golf courses, water bodies, etc., are treated with herbicides. Herbicides can act by inhibiting cell division, photosynthesis, amino acid production, or mimicking natural plant growth hormones, etc. [22-23]

Around 11,000 herbicide analogs were picked out from our HTS Compound Collection from the following chemical classes:

  • 2,6-Dinitroanilines
  • Imidazolinones
  • Dinitrophenols
  • Sulfonylurea
  • Benzoic acids, chlorine substituted
  • Benzoyl urea, chlorine substituted
  • Bipyridilium compounds
  • Chlorophenoxy acids/esters
  • Chloropyridinyls
  • Cyclohexenones
  • Thiocarbamates
  • Triazines
  • Uracils
  • N-phenyl, N'-alkyl substituted ureas
  • N-alkyl, N'-thiadiazole substituted ureas
  • Bis-carbamates

Figure 2. Action mechanism of herbicides [29]. Three structural analogs of reported herbicides offered by Life Chemicals are shown.

Figure 2. Action mechanism of herbicides [29]. Three structural analogs of reported herbicides offered by Life Chemicals are shown.

Microbiocide Screening Library

Microbiocides are chemicals with antimicrobial action. They are used both in agriculture to combat microorganisms that cause plant diseases and in medicine for disinfection, disease prevention, etc. The increased content of microbicides in consumer products has led to higher bacterial resistance to microbicides and potential cross-resistance to antibiotics. Therefore, today the discovery of new compounds with microbiocidal action has become an acute problem to be addressed [24-25].

The analysis of our HTS Compound Collection enabled us to find over 2,400 close structural analogs to known microbicides from the listed chemical classes:

  • Chlorinated phenols
  • Hydantoins
  • Isothiazolones
  • Phenols
  • Quaternary ammonium compounds

Figure 3. Action mechanism of microbicides [30]. Additionally, three microbiocide-analogues from Life Chemicals are presented.

Figure 3. Action mechanism of microbicides [30]. Additionally, three microbiocide-analogues from Life Chemicals are presented.

Fungicide Screening Library

Fungicides are agents aimed at preventing or killing fungal infections of plants or seeds. Fungal plant diseases are a major cause of yield loss worldwide. Fungicides are used to control many major crop diseases and post-harvest diseases that cause rapid spoilage. The main challenges for scientists in the field of agrochemistry are the lack of effective fungicides for some crop diseases caused by fungi and the risk of toxicity of fungicides, especially related to their effect on the endocrine system of mammals. [26-27]

Over 2,800 fungicide-like screening compounds are offered from the following chemical classes:

  • Azoles
  • Benzimidazoles
  • Dicarboxamides
  • Chlorinated benzenes

Figure 4. Examples of plant diseases caused by fungi and fungicide analogs from Life Chemicals.

Figure 4. Examples of plant diseases caused by fungi and fungicide analogs from Life Chemicals.

Representative compounds from the AgroChemical Screening Libraries

Insecticide-like screening compounds

Herbicide-like screening compounds

Microbiocide-like screening compounds

Fungicide-like screening compounds

References

  1. Ridley, S. M.; Elliott, A. C.; Yeung, M.; Youle, D. High-throughput screening as a Tool for Agrochemical Discovery: Automated Synthesis, Compound Input, Assay Design and Process Management. Pesticide Science. John Wiley & Sons, Ltd December 1, 1998, pp 327–337. https://doi.org/10.1002/(SICI)1096-9063(199812)54:4<327::AID-PS828>3.0.CO;2-C.
  2. C. Lamberth, S. Jeanmart, T. Luksch, A. Plant, Current challenges and trends in the discovery of agrochemicals, Science, 2013, Vol. 341, pp. 742–746.
  3. O. Ort, in Modern Crop Protection Compounds, W. Krämer, U. Schirmer, P. Jeschke, M. Witschel, Eds. (Wiley- VCH, Weinheim, Germany, 2012), pp. 50–88.
  4. M. A. Hanagan, R. J. Pasteris, R. Shapiro, Y. Henry, B. Klyashchitsky, paper presented at the 242nd American Chemical Society (ACS) National Meeting, Denver, CO, 28 August to 1 September 2011, abstr. no. AGRO-79.
  5. T. Pitterna et al., Bioorg. Med. Chem. 17, 4085–4095 (2009).
  6. A. Plant, Agrow Silver Jubilee Issue, XI–XV (2010).
  7. R. M. Hollingworth, in Agrochemical Discovery, D. R. Baker, N. K. Umetsu, Eds. (American Chemical Society, Washington, DC, 2001), pp. 238–255.
  8. C. L. Cantrell, F. E. Dayan, S. O. Duke, J. Nat. Prod. 75, 1231–1242 (2012).
  9. F. E. Dayan, C. L. Cantrell, S. O. Duke, Bioorg. Med. Chem. 17, 4022–4034 (2009).
  10. C. Lamberth, Nachr. Chem. 55, 130–134 (2007).
  11. S. D. Lindell, L. C. Pattenden, J. Shannon, Bioorg. Med. Chem. 17, 4035–4046 (2009).
  12. L. Zirngibl, Antifungal Azoles (Wiley-VCH, Weinheim, Germany, 1998).
  13. K.-J. Schleifer, in Pesticide Chemistry, H. Ohkawa, H. Miyagawa, P. W. Lee, Eds. (Wiley-VCH, Weinheim, Germany, 2007), pp. 77–88.
  14. C. M. Tice, Pest Manag. Sci. 57, 3–16 (2001).
  15. C. M. Tice, Pest Manag. Sci. 58, 219–233 (2002).
  16. C. Lamberth, J. Dinges, in Bioactive Heterocyclic Compound Classes - Agrochemicals, C. Lamberth, J. Dinges, Eds. (Wiley-VCH, Weinheim, Germany, 2012), pp. 3–20.
  17. P. Jeschke, in Modern Methods in Crop Protection Research, P. Jeschke, W. Krämer, U. Schirmer, M. Witschel, Eds. (Wiley-VCH, Weinheim, Germany, 2012), pp. 73–128.G.
  18. Theodoridis, in Fluorine and the Environment – Agrochemicals, Archaeology, Green Chemistry and Water, A. Tressaud, Ed. (Elsevier, Amsterdam, 2006), pp. 121–175.
  19. M. López-Ramos, F. Perruccio, J. Chem. Inf. Model. 50, 801–814 (2010).
  20. Boeke SJ, Boersma MG, Alink GM, et al. Safety evaluation of neem (Azadirachta indica) derived pesticides. J Ethnopharmacol. 2004;94(1):25-41. doi:10.1016/j.jep.2004.05.011
  21. Siddiqui JA, Fan R, Naz H, et al. Insights into insecticide-resistance mechanisms in invasive species: Challenges and control strategies. Front Physiol. 2023;13:1112278. Published 2023 Jan 9. doi:10.3389/fphys.2022.1112278
  22. Duke SO. Overview of herbicide mechanisms of action. Environ Health Perspect. 1990;87:263-271. doi:10.1289/ehp.9087263
  23. Hassannejad S, Lotfi R, Ghafarbi SP, et al. Early Identification of Herbicide Modes of Action by the Use of Chlorophyll Fluorescence Measurements. Plants (Basel). 2020;9(4):529. Published 2020 Apr 20. doi:10.3390/plants9040529
  24. Jones IA, Joshi LT. Biocide Use in the Antimicrobial Era: A Review. Molecules. 2021;26(8):2276. Published 2021 Apr 14. doi:10.3390/molecules26082276
  25. Maillard JY, Bloomfield S, Coelho JR, et al. Does microbicide use in consumer products promote antimicrobial resistance? A critical review and recommendations for a cohesive approach to risk assessment. Microb Drug Resist. 2013;19(5):344-354. doi:10.1089/mdr.2013.0039
  26. Steinberg G, Gurr SJ. Fungi, fungicide discovery and global food security. Fungal Genet Biol. 2020;144:103476. doi:10.1016/j.fgb.2020.103476
  27. Feng Y, Huang Y, Zhan H, Bhatt P, Chen S. An Overview of Strobilurin Fungicide Degradation:Current Status and Future Perspective. Front Microbiol. 2020;11:389. Published 2020 Mar 12. doi:10.3389/fmicb.2020.00389
  28. https://s7d1.scene7.com/is/image/CENODS/10034-feature3-graphic?$responsive$&wid=700&qlt=90,0&resMode=sharp2
  29. https://ars.els-cdn.com/content/image/3-s2.0-B9780081030172000039-f03-05-9780081030172.jpg
  30. https://www.mdpi.com/molecules/molecules-26-02276/article_deploy/html/images/molecules-26-02276-g001.png
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