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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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The Impact of Effective Density and Compressive Strength on the Structure of Crumpled Paper Balls

Chu et al. | Nov 19, 2020

The Impact of Effective Density and Compressive Strength on the Structure of Crumpled Paper Balls

Crumpling is the process whereby a sheet of paper undergoes deformation to yield a three-dimensional structure comprising a random network of ridges and facets with variable density. The authors hypothesized that the more times a paper sheet is crumpled, the greater its compressive strength. Their results show a relatively strong linear relationship between the number of times a paper sheet is crumpled and its compressive strength.

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The Role of Temporal Lobe Epilepsy in Cardiac Structure and Function

Choi et al. | Aug 15, 2018

The Role of Temporal Lobe Epilepsy in Cardiac Structure and Function

Cardiac autonomic and structural changes may occur in temporal lobe epilepsy patients and contribute to the risk of sudden unexpected death in epilepsy patients. Choi and colleagues reviewed clinical charts to obtain patients’ lifetime seizure count, antiepileptic drug use, and history of heart disease, followed by transthoracic echocardiogram to calculate left ventricle dimensions, ejection fraction, and left ventricle mass. By comparing epilepsy patients to control subjects, they found that epilepsy patients had thinner left ventricle walls and smaller ejection fraction, but with no significant difference in left ventricle mass.

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The analysis of the viral transmission and structural interactions between the HIV-1 envelope glycoprotein and the lymphocyte receptor integrin α4β7

Ganesh et al. | Apr 28, 2021

The analysis of the viral transmission and structural interactions between the HIV-1 envelope glycoprotein and the lymphocyte receptor integrin α4β7

The Human Immunodeficiency Virus (HIV) infects approximately 40 million people globally, and one million people die every year from Acquired Immune Deficiency Syndrome (AIDS)-related illnesses. This study examined the interactions between the HIV-1 envelope glycoprotein gp120 and the human lymphocyte receptor integrin α4β7, the putative first long-range receptor for the envelope glycoprotein of the virus in mucosal tissues. Presented data support the claim that the V1 loop is involved in the binding between α4β7 and the HIV-1 envelope glycoprotein through molecular dockings.

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Effect of Collagen Gel Structure on Fibroblast Phenotype

Grace et al. | Nov 28, 2012

Effect of Collagen Gel Structure on Fibroblast Phenotype

Environment affects the progression of life, especially at the cellular level. This study investigates multiple 3-dimensional growth environments, also known as scaffolds or hydrogels, and their effect on the growth of a type of cells called fibroblasts. These results suggest that a scaffold made of collagen and polyethylene glycol are favorable for cell growth. This research is useful for developing implantable devices to aid wound healing.

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The Effect of Ultraviolet Radiation and the Antioxidant Curcumin on the Longevity, Fertility, and Physical Structure of Drosophila melanogaster: Can We Defend Our DNA?

Lateef et al. | May 18, 2019

The Effect of Ultraviolet Radiation and the Antioxidant Curcumin on the Longevity, Fertility, and Physical Structure of <em>Drosophila melanogaster</em>: Can We Defend Our DNA?

Ultraviolet (UV) radiation is known to alter DNA structure and impair cellular function in all living organisms. In this study, Lateef et al examine the effects of UV radiation to determine whether antioxidant-enriched nutrition can combat the potential deleterious effects of UV radiation on Drosophila melanogaster. They found that UVB (320nm) radiation caused a 59% decrease in the Drosophila lifespan and mutagenic effects on flies' physical appearance, but did not significantly affect fertility. Curcumin significantly prolonged lifespan and enhanced fertility for both UV- and non-UV-exposed flies. The research demonstrates the positive potential of natural antioxidants as weapons against radiation-induced diseases including cancer.

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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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Strain-selective in vitro and in silico structure activity relationship (SAR) of N-acyl β-lactam broad spectrum antibiotics

Poosarla et al. | Oct 19, 2021

Strain-selective <i>in vitro</i> and <i>in silico</i> structure activity relationship (SAR) of N-acyl β-lactam broad spectrum antibiotics

In this study, the authors investigate the antibacterial efficacy of penicillin G and its analogs amoxicillin, carbenicillin, piperacillin, cloxacillin, and ampicillin, against four species of bacteria. Results showed that all six penicillin-type antibiotics inhibit Staphylococcus epidermidis, Escherichia coli, and Neisseria sicca with varying degrees of efficacy but exhibited no inhibition against Bacillus cereus. Penicillin G had the greatest broad-spectrum antibacterial activity with a high radius of inhibition against S. epidermidis, E. coli, and N. sicca.

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Open Source RNN designed for text generation is capable of composing music similar to Baroque composers

Goel et al. | May 05, 2021

Open Source RNN designed for text generation is capable of composing music similar to Baroque composers

Recurrent neural networks (RNNs) are useful for text generation since they can generate outputs in the context of previous ones. Baroque music and language are similar, as every word or note exists in context with others, and they both follow strict rules. The authors hypothesized that if we represent music in a text format, an RNN designed to generate language could train on it and create music structurally similar to Bach’s. They found that the music generated by our RNN shared a similar structure with Bach’s music in the input dataset, while Bachbot’s outputs are significantly different from this experiment’s outputs and thus are less similar to Bach’s repertoire compared to our algorithm.

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Breaking the Ice: A Scientific Take on the Ice Melting Abilities of Household Salts

Sehgal et al. | Dec 04, 2017

Breaking the Ice: A Scientific Take on the Ice Melting Abilities of Household Salts

The use of salt to melt ice is a common and important practice to keep roadways safe during winter months. However, various subtypes of salt differ in their chemical and physical properties, as well as their environmental impact. In this study, the authors measure the effectiveness of different salts at disrupting ice structures and identify calcium chloride as the most effective.

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