DDT Polymorphism and the Lethality of Crystal Forms

Yang, Jingxiang; Hu, Chunhua T.; Zhu, Xiaolong; Zhu, Qiang; Ward, Michael D.; Kahr, Bart

doi:10.1002/ange.201703028

Cited by 31 publications

(29 citation statements)

References 38 publications

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“…Polymorph discovery promises to improve the performance of other contact insecticides (17)(18)(19), as less thermodynamically stable crystal forms are expected to surrender their molecules to insects more readily. Greater attention to the crystal phases of contact insecticides, both existing compounds and new ones, can provide an opportunity to prevent vector-borne disease while reducing risks to the environment.…”

Section: Discussionmentioning

confidence: 99%

“…Female fruit flies (Drosophila melanogaster), an accepted model for testing insecticide lethality against mosquitoes (16), were exposed to these films (Fig. 2A), following a procedure similar to that previously reported (17)(18)(19). Fly hyperactivity, the first symptom of poisoning (20), and KTs were analyzed by measurement of the average speed of fly motion, using a video camera and a custom MATLAB program (SI Appendix, Fig.…”

Section: Lethality Comparison Of Polymorphsmentioning

confidence: 99%

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A deltamethrin crystal polymorph for more effective malaria control

Yang

Erriah

et al. 2020

Proc. Natl. Acad. Sci. U.S.A.

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Pyrethroid contact insecticides are mainstays of malaria control, but their efficacies are declining due to widespread insecticide resistance in Anopheles mosquito populations, a major public health challenge. Several strategies have been proposed to overcome this challenge, including insecticides with new modes of action. New insecticides, however, can be expensive to implement in low-income countries. Here, we report a simple and inexpensive method to improve the efficacy of deltamethrin, the most active and most commonly used pyrethroid, by more than 10 times against Anopheles mosquitoes. Upon heating for only a few minutes, the commercially available deltamethrin crystals, form I, melt and crystallize upon cooling into a polymorph, form II, which is much faster acting against fruit flies and mosquitoes. Epidemiological modeling suggests that the use of form II in indoor residual spraying in place of form I would significantly suppress malaria transmission, even in the presence of high levels of resistance. The simple preparation of form II, coupled with its kinetic stability and markedly higher efficacy, argues that form II can provide a powerful, timely, and affordable malaria control solution for low-income countries that are losing protection in the face of worldwide pyrethroid resistance.

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Section: Discussionmentioning

confidence: 99%

Section: Lethality Comparison Of Polymorphsmentioning

confidence: 99%

A deltamethrin crystal polymorph for more effective malaria control

Yang

Erriah

et al. 2020

Proc. Natl. Acad. Sci. U.S.A.

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“…A computational screening of the pharmaceutical compound Dalcetrapib with 10 torsional degrees of freedom led to the discovery of a new form that was successfully synthesized under high pressure [186]. However, the assumption of Z'≤1 may be too restrictive, especially if metastable polymorphs are of interest, as reported in recent works [187][188][189][190][191]. Coumarin, a rather simple molecule, turns out to have five polymorphs, one with three molecules in the asymmetric unit [189].…”

Section: [H1] Examples Of New Materialsmentioning

confidence: 99%

Structure prediction drives materials discovery

et al. 2019

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Progress in the discovery of new materials has been accelerated by the development of reliable quantum-mechanical approaches to crystal structure prediction. The properties of a material depend very sensitively on its structure, therefore structure prediction is the key to computational materials discovery. Structure prediction was considered to be a formidable problem, but the development of new computational tools has allowed the structures of many new and increasingly complex materials to be anticipated. These widely applicable methods, based on global optimisation and relying on little or no empirical knowledge, have been used to study crystalline structures, point defects, surfaces and interfaces. In this Review we discuss structure prediction methods, examining their potential for the study of different materials systems, and present examples of computationally-driven discoveries of new materials -including superhard materials, superconductors and organic materials -that will enable new technologies. Advances in firstprinciple structure predictions also lead to a better understanding of physical and chemical phenomena in materials.

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“…As endocrine-disrupting chemicals are present in the environment, research into their removal is constantly being performed. For example, to study dioxin adsorption on graphene, DFT [181,182] and MD [183] calculations have been undertaken.…”

Section: Various Molecular Modelling Methods Applied In Xenoestrogen Studiesmentioning

confidence: 99%

Application of Various Molecular Modelling Methods in the Study of Estrogens and Xenoestrogens

Mazurek

Szeleszczuk

Simonson

et al. 2020

IJMS

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In this review, applications of various molecular modelling methods in the study of estrogens and xenoestrogens are summarized. Selected biomolecules that are the most commonly chosen as molecular modelling objects in this field are presented. In most of the reviewed works, ligand docking using solely force field methods was performed, employing various molecular targets involved in metabolism and action of estrogens. Other molecular modelling methods such as molecular dynamics and combined quantum mechanics with molecular mechanics have also been successfully used to predict the properties of estrogens and xenoestrogens. Among published works, a great number also focused on the application of different types of quantitative structure–activity relationship (QSAR) analyses to examine estrogen’s structures and activities. Although the interactions between estrogens and xenoestrogens with various proteins are the most commonly studied, other aspects such as penetration of estrogens through lipid bilayers or their ability to adsorb on different materials are also explored using theoretical calculations. Apart from molecular mechanics and statistical methods, quantum mechanics calculations are also employed in the studies of estrogens and xenoestrogens. Their applications include computation of spectroscopic properties, both vibrational and Nuclear Magnetic Resonance (NMR), and also in quantum molecular dynamics simulations and crystal structure prediction. The main aim of this review is to present the great potential and versatility of various molecular modelling methods in the studies on estrogens and xenoestrogens.

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DDT Polymorphism and the Lethality of Crystal Forms

Cited by 31 publications

References 38 publications

A deltamethrin crystal polymorph for more effective malaria control

A deltamethrin crystal polymorph for more effective malaria control

Structure prediction drives materials discovery

Application of Various Molecular Modelling Methods in the Study of Estrogens and Xenoestrogens

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