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Pollination Patterns by Green-Backed Firecrown Hummingbirds

Freeland et al. | May 28, 2020

Pollination Patterns by Green-Backed Firecrown Hummingbirds

The Green-backed Firecrown hummingbird is an essential pollinator in the temperate rainforests of southern South America. However, little is known about the ecology of these birds. Authors examined the foraging patterns of these birds identifying interesting differences in foraging patterns among season, age and sex.

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The Effects of Confinement on the Associative Learning of Gallus gallus domesticus

Jaworsky et al. | Dec 23, 2019

The Effects of Confinement on the Associative Learning of <em>Gallus gallus domesticus</em>

This study aimed to determine if confinement affects associative learning in chickens. The research found that the difference in time lapsed before chickens began to consume cottage cheese before and after confinement was significant. These results suggest that confinement distresses chickens, as it impairs associative learning without inducing confusion.

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Using DNA Barcodes to Evaluate Ecosystem Health in the SWRCMS Reserve

Horton et al. | Sep 27, 2018

Using DNA Barcodes to Evaluate Ecosystem Health in the SWRCMS Reserve

Although the United States maintains millions of square kilometers of nature reserves to protect the biodiversity of the specimens living there, little is known about how confining these species within designated protected lands influences the genetic variation required for a healthy population. In this study, the authors sequenced genetic barcodes of insects from a recently established nature reserve, the Southwestern Riverside County Multi-Species Reserve (SWRCMSR), and a non-protected area, the Mt. San Jacinto College (MSJC) Menifee campus, to compare the genetic variation between the two populations. Their results demonstrated that the midge fly population from the SWRCMSR had fewer unique DNA barcode sequence changes than the MSJC population, indicating that the comparatively younger nature reserve's population had likely not yet established its own unique genetic drift changes.

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High-throughput virtual screening of novel dihydropyrimidine monastrol analogs reveals robust structure-activity relationship to kinesin Eg5 binding thermodynamics

Shern et al. | Jan 20, 2021

High-throughput virtual screening of novel dihydropyrimidine monastrol analogs reveals robust structure-activity relationship to kinesin Eg5 binding thermodynamics

As cancer continues to take millions of lives worldwide, the need to create effective therapeutics for the disease persists. The kinesin Eg5 assembly motor protein is a promising target for cancer therapeutics as inhibition of this protein leads to cell cycle arrest. Monastrol, a small dihydropyrimidine-based molecule capable of inhibiting the kinesin Eg5 function, has attracted the attention of medicinal chemists with its potency, affinity, and specificity to the highly targeted loop5/α2/α3 allosteric binding pocket. In this work, we employed high-throughput virtual screening (HTVS) to identify potential small molecule Eg5 inhibitors from a designed set of novel dihydropyrimidine analogs structurally similar to monastrol.

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Computational Structure-Activity Relationship (SAR) of Berberine Analogs in Double-Stranded and G-Quadruplex DNA Binding Reveals Both Position and Target Dependence

Sun et al. | Dec 18, 2020

Computational Structure-Activity Relationship (SAR) of Berberine Analogs in Double-Stranded and G-Quadruplex DNA Binding Reveals Both Position and Target Dependence

Berberine, a natural product alkaloid, and its analogs have a wide range of medicinal properties, including antibacterial and anticancer effects. Here, the authors explored a library of alkyl or aryl berberine analogs to probe binding to double-stranded and G-quadruplex DNA. They determined that the nature of the substituent, the position of the substituent, and the nucleic acid target affect the free energy of binding of berberine analogs to DNA and G-quadruplex DNA, however berberine analogs did not result in net stabilization of G-quadruplex DNA.

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Homology modeling of clinically-relevant rilpivirine-resistant HIV-RT variants identifies novel rilpivirine analogs with retained binding affinity against NNRTI-resistant HIV mutations

Luk et al. | Jan 24, 2022

Homology modeling of clinically-relevant rilpivirine-resistant HIV-RT variants identifies novel rilpivirine analogs with retained binding affinity against NNRTI-resistant HIV mutations

Human immunodeficiency virus (HIV), which affects tens of millions of individuals worldwide, can lead to acquired immunodeficiency syndrome (AIDS). While there is currently no cure for HIV, the development of small molecule antiretroviral agents has greatly improved the prognosis of infected individuals, especially in developed countries. Here, the authors employ homology modeling and molecular docking towards the identification of novel rilpivirine analogs that retain high binding affinity to clinically relevant rilpivirine-resistant mutations of the HIV reverse transcriptase enzyme.

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Computational development of aryl sulfone compounds as potential NNRTIs

Zhang et al. | Oct 12, 2022

Computational development of aryl sulfone compounds as potential NNRTIs

Non-nucleoside reverse transcriptase inhibitors (NNRTIs) are allosteric inhibitors that bind to the HIV reverse transcriptase and prevent replication. Indolyl aryl sulfones (IAS) and IAS derivatives have been found to be highly effective against mutant strains of HIV-1 reverse transcriptase. Here, we analyzed molecules designed using aryl sulfone scaffolds paired to cyclic compounds as potential NNRTIs through the computational design and docking of 100 novel NNRTI candidates. Moreover, we explored the specific combinations of functional groups and aryl sulfones that resulted in the NNRTI candidates with the strongest binding affinity while testing all compounds for carcinogenicity. We hypothesized that the combination of an IAS scaffold and pyrimidine would produce the compounds with the best binding affinity. Our hypothesis was correct as the series of molecules with an IAS scaffold and pyrimidine exhibited the best average binding affinity. Additionally, this study found 32 molecules designed in this procedure with higher or equal binding affinities to the previously successful IAS derivative 5-bromo-3-[(3,5-dimethylphenyl)sulfonyl]indole-2-carboxyamide when docked to HIV-1 reverse transcriptase.

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