Current drug discovery processes can cost billions of dollars and usually take five to ten years. People have been researching and implementing various computational approaches to search for molecules and compounds from the chemical space, which can be on the order of 1060 molecules. One solution involves deep generative models, which are artificial intelligence models that learn from nonlinear data by modeling the probability distribution of chemical structures and creating similar data points from the trends it identifies. Aiming for faster runtime and greater robustness when analyzing high-dimensional data, we designed and implemented a Hybrid Quantum-Classical Generative Adversarial Network (QGAN) to synthesize molecules.

Every year, more than 30% of food products go to waste. This is approximately 1.3 billion tons of food, which is equivalent to 1.3 trillion U.S. dollars. While conventional solid waste treatments and fertilization of food waste are common, citrus fruit peels require secondary applications and advanced disposal management due to their low pH values and high antimicrobial characteristics. Since citrus fruits are well-known sources of vitamin C and antioxidants, we hypothesized that their peels also contain high amounts of vitamin C and antioxidants. In our study, five common citrus peels including grapefruit, lemon, lime, orange, and tangerine, were used to determine the amounts of vitamin C and total soluble antioxidants.

The printing-related expenditure that is budgeted in 2014 for U.S. Federal agencies is $1.8 billion. A sample of five publically available documents produced by various federal agencies is analyzed and the cost savings arising from a change in font type are estimated. The analysis predicts that the Government’s annual savings by switching to Garamond are likely to be about $234 million with worst-case savings of $62 million and best-case savings of $394 million. Indirect benefits arising from a less detrimental impact on the environment due to lower ink production and disposal volumes are not included in these estimates. Times New Roman is not as efficient as Garamond, and the third federally-recommended font, Century Gothic, is actually worse on average than the fonts used in the sample documents.

The authors investigate whether human blood cancers carrying mutations in DNA repair genes possess increased sensitivity to common chemotherapy drugs cisplatin or gemcitabine.

Here, through protein-ligand docking, the authors investigated the effect of the interaction of emodin with serine/threonine kinases, a subclass of kinases that is overexpressed in many cancers, which is implicated in phosphorylation cascades. Through molecular dynamics theyfound that emodin forms favorable interactions with chitosan and chitosan PEG (polyethylene glycol) copolymers, which could aid in loading drugs into nanoparticles (NPs) for targeted delivery to cancerous tissue. Both polymers demonstrated reasonable entrapment efficiencies, which encourages experimental exploration of emodin through targeted drug delivery vehicles and their anticancer activity.

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.

In this study, the impact of fluorination of heterocyclic drug Allopurinol on its stability and other chemical properties is investigated.

Staphylococcus aureus is a major pathogen in both hospitals and the community and can cause systemic infections such as pneumonia. Multi-drug resistant strains, such as Methicillin-resistant S. aureus (MRSA) are particularly worrisome. In order to reduce the development of bacterial resistance, we hypothesized that two selected traditional Chinese medicines, Shuang-Huang-Lian (SHL) and Lan-Qin, would be effective against S. aureus. The results showed that SHL had a synergistic effect with gentamicin as well as additive effects with penicillin and cefazolin against S. aureus compared with using antibiotics alone.

Ischemic stroke occurs when blood flow to the brain is interrupted, causing brain damage. This study investigated the effectiveness of different NOX inhibitors as treatments for ischemic stroke in silico. The results help corroborate previous in vivo and in vitro studies in an in silico format, and can be used towards developing drugs to treat ischemic stroke.

In this article, the authors investigate the RNA expression differences between groups of chronic cocaine abusers and drug-free subjects.