Improved herbicide discovery using physico-chemical rules refined by antimalarial library screening

Sukhoverkov, Kirill V.; Corral, Maxime G.; Leroux, Julie; Haywood, Joel; Johnen, Philipp; Newton, Trevor; Stubbs, Keith A.; Mylne, Joshua S.

doi:10.1039/d1ra00914a

Cited by 16 publications

(24 citation statements)

References 33 publications

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“…The calculation of physiochemical data and cluster analysis for the analogues were done as previously described (Gandy et al, 2015;Sukhoverkov et al, 2021).…”

Section: Physiochemical Datamentioning

confidence: 99%

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Herbicidal activity of fluoroquinolone derivatives

et al. 2021

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Development of herbicides with novel modes of action is crucial for weed control and to hinder herbicide resistance. An attractive novel herbicidal target is plant DNA gyrase, which has been demonstrated to be effectively inhibited by the known antimicrobial ciprofloxacin. Despite this good herbicidal activity, ciprofloxacin is not suitable as a herbicide due to its antimicrobial activity; therefore, a diverse library of analogues was analyzed to gain insight into the aspects required for herbicidal activity. This analysis revealed that significant structural modifications were tolerated and that the fluoride at C-6 and a cyclic amino group at C-7 were not crucial for herbicidal activity. The analysis also revealed that these modifications also affected the antibacterial activity with one compound demonstrating good herbicidal activity and weak antibacterial activity, against both Gram-positive and Gram-negative bacteria.

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“…The calculation of physiochemical data and cluster analysis for the analogues were done as previously described (Gandy et al, 2015;Sukhoverkov et al, 2021).…”

Section: Physiochemical Datamentioning

confidence: 99%

“…The physiochemical data of the compounds were compared with commercial herbicides using the database available from Gandy et al (2015) with an updated version from Sukhoverkov et al (2021).…”

Section: Physiochemical Analysis Of Analoguesmentioning

confidence: 99%

Herbicidal activity of fluoroquinolone derivatives

et al. 2021

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“…The calculation of physiochemical data and cluster analysis for the analogues were done as previously described. 12,13…”

Section: Physiochemical Datamentioning

confidence: 99%

“…The physiochemical data of the compounds were compared to commercial herbicides using the database available from Gandy et al 12 with an updated version from Sukhoverkov et al 13 From the cluster analysis performed (Figure 3) it was seen that for most properties (molar mass, partition coeffecient, distribution coefficient and polar surface area) the analogues generally fit within the bounds of common properties of herbicides. However, for the proportion of aromatic atoms, the majority of the analogues, including 1, had percentages higher than what is typical for herbicides (Figure 3F).…”

Section: Physiochemical Analysis Of Analoguesmentioning

confidence: 99%

“…(A) Molar mass and partition coefficient (LogP); (B) molar mass and aqueous solubility (LogS); (C) distribution coefficient (LogD) and polar surface area; (D) molar mass and polar surface area; (E) aqueous solubility (LogS) and partition coefficient (LogP); (F) proportion of aromatic atoms and partition coefficient (LogP). The black diamond represents 1, the blue circles represent the 59 analogues of 1, and red circles represent 360 commercial herbicides 13.…”

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confidence: 99%

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Herbicidal activity of fluoroquinolone derivatives

Wallace

Debowski

Sukhoverkov

et al. 2021

Preprint

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Development of herbicides with novel modes of action are crucial for weed control and to hinder herbicide resistance. An attractive novel herbicidal target is plant DNA gyrase, which has been demonstrated to be effectively inhibited by the known antimicrobial ciprofloxacin. Despite this good herbicidal activity ciprofloxacin is not suitable as a herbicide due to its antimicrobial activity, therefore, a diverse library of analogues was analysed to gain insight into the aspects required for herbicidal activity. This analysis revealed significant structural modifications were tolerated and that the fluoride at C-6 and a cyclic amino group at C-7 were not crucial for herbicidal activity. The analysis also revealed that these modifications also affected the antibacterial activity with one compound demonstrating good herbicidal activity and weak antibacterial activity, against both Gram-positive and Gram-negative bacteria.

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Recent Computer‐Aided Studies on Herbicides: A Short Review

Milićević,

Petrović,

Tošić

et al. 2024

Chemistry & Biodiversity

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Current industrial herbicides have a negative impact on the environment and have widespread resistance, so computational studies on their properties, elimination, and overcoming resistance can be helpful. On the other hand, developing new herbicides, especially bioherbicides, is slow and costly. Therefore, computational studies that guide the design and search for new herbicides that exist in various plant sources, can alleviate the pain associated with the many obstacles. This review summarizes for the first time the most recent studies on both aspects of herbicides over 10 years.

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Improved herbicide discovery using physico-chemical rules refined by antimalarial library screening

Abstract: Trawling hundreds of antimalarials for herbicides, we develop a weighted scoring system for the phys-chem ‘rules’ of herbicide-likeness. Using this, we discover the antimalarial MMV1206386 is herbicidal via a novel mode of action.

Cited by 16 publications

References 33 publications

Herbicidal activity of fluoroquinolone derivatives

Herbicidal activity of fluoroquinolone derivatives

Herbicidal activity of fluoroquinolone derivatives

Recent Computer‐Aided Studies on Herbicides: A Short Review

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