Designing and Binding Mode Prediction of Juvenile Hormone Analogues as Potential Inhibitor for Galleria mellonella

AbstractSome of the main challenges faced in drug discovery are pocket flexibility and binding mode prediction. In this work, we explored the aromatic cage flexibility of the histone methyllysine reader protein Spindlin1 and its impact on binding mode prediction by means of in silico approaches. We first investigated the Spindlin1 aromatic cage plasticity by analyzing the available crystal structures and through molecular dynamic simulations. Then we assessed the ability of rigid docking and flexible docking to rightly reproduce the binding mode of a known ligand into Spindlin1, as an example of a reader protein displaying flexibility in the binding pocket. The ability of induced fit docking was further probed to test if the right ligand binding mode could be obtained through flexible docking regardless of the initial protein conformation. Finally, the stability of generated docking poses was verified by molecular dynamic simulations. Accurate binding mode prediction was obtained showing that the herein reported approach is a highly promising combination of in silico methods able to rightly predict the binding mode of small molecule ligands in flexible binding pockets, such as those observed in some reader proteins.

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Insect Juvenile Hormone Analogues

Annual Review of Biochemistry ◽

10.1146/annurev.bi.40.070171.005243 ◽

1971 ◽

Vol 40 (1) ◽

pp. 1079-1102 ◽

Cited By ~ 100

Author(s):

K Slama

Keyword(s):

Juvenile Hormone ◽

Juvenile Hormone Analogues

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Development and silk production by silkworm larvae after topical application of methoprene

Scientia Agricola ◽

10.1590/s0103-90162002000300026 ◽

2002 ◽

Vol 59 (3) ◽

pp. 585-588 ◽

Cited By ~ 11

Author(s):

José Ednilson Miranda ◽

Sérgio Antonio de Bortoli ◽

Roque Takahashi

Keyword(s):

Juvenile Hormone ◽

Larval Instar ◽

Negative Effects ◽

Hormone Analogue ◽

Insect Growth Regulators ◽

Silkworm Larvae ◽

Silk Production ◽

Juvenile Hormone Analogues ◽

Chemical Products ◽

Silkworm Bombyx Mori

Juvenile hormone analogues have been tested as insect growth regulators in silkworm (Bombyx mori), seeking an increment of silk production. These chemical products, when applied in small or moderate rates, promote the extension of the last larval instar. To understand the physiologic consequences on silk production by the silkworm strain C115 x N108, the application of methoprene, a juvenile hormone analogue, was performed to evaluate its effects on larval development and silk production. Methoprene was topically applied 48h after the fourth larval ecdysis, on the dorsal integument of the 2nd thoracic segment of the insects, at seven rates between 0 and 20 ng a.i. Methoprene influenced positively the duration of the fifth instar and the weight gain of the insects. The application of 1ng methoprene resulted in the heaviest silkglands, cocoons, shell cocoons and pupae weights. Comparatively to the control, the increment on silk production (approximately 24%) by the use of 1ng methoprene was more accentuated than the corresponding negative effects on the cocooning rate (approximately 12%).

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Dissimilar Ligands Bind in a Similar Fashion: A Guide to Ligand Binding-Mode Prediction with Application to CELPP Studies

International Journal of Molecular Sciences ◽

10.3390/ijms222212320 ◽

2021 ◽

Vol 22 (22) ◽

pp. 12320

Author(s):

Xianjin Xu ◽

Xiaoqin Zou

Keyword(s):

Molecular Similarity ◽

Complex Structure ◽

Binding Mode ◽

Molecular Structures ◽

Complex Structures ◽

Binding Modes ◽

Ligand Complex ◽

Systematic Analysis ◽

Binding Mode Prediction ◽

Similarity Principle

The molecular similarity principle has achieved great successes in the field of drug design/discovery. Existing studies have focused on similar ligands, while the behaviors of dissimilar ligands remain unknown. In this study, we developed an intercomparison strategy in order to compare the binding modes of ligands with different molecular structures. A systematic analysis of a newly constructed protein–ligand complex structure dataset showed that ligands with similar structures tended to share a similar binding mode, which is consistent with the Molecular Similarity Principle. More importantly, the results revealed that dissimilar ligands can also bind in a similar fashion. This finding may open another avenue for drug discovery. Furthermore, a template-guiding method was introduced for predicting protein–ligand complex structures. With the use of dissimilar ligands as templates, our method significantly outperformed the traditional molecular docking methods. The newly developed template-guiding method was further applied to recent CELPP studies.

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Effects of juvenile hormone mimics on the codling moth Cydia Pomonella (L.) (Lep., Olethreutidae)

Bulletin of Entomological Research ◽

10.1017/s0007485300050847 ◽

1973 ◽

Vol 63 (1) ◽

pp. 7-16 ◽

Cited By ~ 22

Author(s):

I. Gelbič ◽

F. Sehnal

Keyword(s):

Juvenile Hormone ◽

Laboratory Experiments ◽

Cydia Pomonella ◽

Codling Moth ◽

The Other ◽

Wide Range ◽

Juvenile Hormone Analogues ◽

Juvenile Hormone Mimics

AbstractLaboratory experiments with juvenile hormone analogues on Cydia pomonella (L.) showed that Cecropia C17 juvenile hormone (methyl 10,ll-epoxy-3,7,ll-trimethyl-2,6-dodecadienoate) was the most active of the 28 compounds tested. When applied to four-hour-old eggs at 0.1 μg/egg, the hormone caused 100% failure in embryogenesis, while the other compounds were at least five times less effective. Depending on the time since ecdysis and the dose, juvenile hormone mimics applied to last-instar larvae resulted in a wide range of intermediate forms. Against three-day-old last-instar larvae, the Cecropia C17 hormone gave 100% inhibition of development at a dose of 1 μg/larva, while three other compounds (methyl 10,11-epoxy-3,7,11-trimethyl-2,6-dodecadienoate, ethyl 11-chloro-3,7,11-trimethyl-2-dodecenoate and ethyl 3,7,11-tri-methyl-2,4-dodecadienoate) gave the same effect at 2–5 μg/larva. Against newly emerged adults, the last two compounds at 10–50 μg/insect reduced fecundity and fertility to 0–81% and 0–50%, respectively, of their normal levels.

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Effects of 5 Juvenile Hormone Analogues Applied Topically to Cattle Naturally Infested with Hypoderma Larvae (Diptera: Oestridae)1

Journal of Medical Entomology ◽

10.1093/jmedent/12.5.517 ◽

1975 ◽

Vol 12 (5) ◽

pp. 517-524

Author(s):

R. L. Younger ◽

J. E. Wright ◽

H. E. Smalley ◽

H. R. Crookshank ◽

J. O. Norman

Keyword(s):

Juvenile Hormone ◽

Juvenile Hormone Analogues

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PRELIMINARY STUDIES OF EFFECTS OF JUVENILE HORMONE ANALOGUES ON ADULT EMERGENCE OF BLACK FLIES (DIPTERA: SIMULIIDAE)

The Canadian Entomologist ◽

10.4039/ent105509-3 ◽

1973 ◽

Vol 105 (3) ◽

pp. 509-511 ◽

Cited By ~ 10

Author(s):

J. E. Cumming ◽

B. McKague

Keyword(s):

Juvenile Hormone ◽

Adult Emergence ◽

Complete Inhibition ◽

Black Flies ◽

Breeding Sites ◽

Juvenile Hormone Analogues ◽

Simulium Decorum

AbstractBreeding sites for Simulium venustum, Simulium arcticum, Simulium pugetense, Simulium hunteri, Simulium canadense, and Simulium decorum were found in the Vancouver area. Addition of juvenile hormone analogues to the rearing water of S. decorum resulted in virtually complete inhibition of adult emergence.

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Control ofCacopsylla (Psylla) pyri(L.) (Stenorhyncha, Psyllidae) by juvenile hormone analogues

Journal of Applied Entomology ◽

10.1111/j.1439-0418.1997.tb01417.x ◽

1997 ◽

Vol 121 (1-5) ◽

pp. 343-351 ◽

Cited By ~ 2

Author(s):

N. Baldassari ◽

P. Baronio ◽

V. Němec ◽

M. Rejzek ◽

Z. Wimmer

Keyword(s):

Juvenile Hormone ◽

Juvenile Hormone Analogues

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