Data-Driven Discovery of Gas-Selective Organic Linkers in Metal-Organic Frameworks for the Separation of Ethylene and Ethane.

Metal-organic frameworks (MOFs) are potential candidates for gas-selective adsorbents for the separation of an ethylene/ethane mixture. To accelerate material discovery, high-throughput computational screening is a viable solution. However, classical force fields, which were widely employed in recent studies of MOF adsorbents, have been criticized for their failure to cover complicated interactions such as those involving π electrons. Herein, we demonstrate that machine learning force fields (MLFFs) trained on quantum-chemical reference data can overcome this difficulty. We have constructed a MLFF to accurately predict the adsorption energies of ethylene and ethane on the organic linkers of MOFs and discovered that the π electrons from both the ethylene molecule and the aromatic rings in the linkers could substantially influence the selectivity for gas adsorption. Four kinds of MOF linkers are identified as having promise for the separation of ethylene and ethane, and our results could also offer a new perspective on the design of MOF building blocks for diverse applications.

The association between urate-lowering therapies and treatment-related adverse events, liver damage, and major adverse cardiovascular events (MACE): A network meta-analysis of randomized trials.

PURPOSE: Hyperuricemia is a common disease that may lead to gout, renal damage, and cardiovascular events. Oral medication is the main treatment for hyperuricemia patients when lifestyle intervention fails. An evaluation of the safety of various urate-lowering therapies (ULTs) is integral to clinical decision-making. We constructed a network meta-analysis (NMA) to evaluate the safety of oral ULTs. METHODS: MEDLINE, EMBASE, and the Cochrane Central Register of Controlled Trials were searched up to April 1, 2021, for randomized controlled trials that examined the safety of ULTs. The language restriction was English. The three outcomes used to assess the safety of uric acid lowering medications were treatment-related adverse events, liver damage, and major adverse cardiovascular events (MACE). RESULTS: Thirty-two trials enrolling 23,868 individuals were included in the study. In terms of treatment-related adverse events, there were no statistically significant differences between five uric acid lowering medications and placebo: allopurinol (risk ratio (RR): 1.08; 95% credible interval (CrI): 0.91, 1.29), febuxostat (RR: 1.05; 95% CrI: 0.89, 1.25), lesinurad (RR: 1.19; 95% CrI: 0.85, 1.67), lesinurad combined with xanthine oxidase inhibitor (XOI, RR: 1.05; 95% CrI: 0.83, 1.32), and topiroxostat (RR: 1.01; 95% CrI: 0.83, 1.23). Topiroxostat likely increases risk of liver damage (RR: 2.65; 95%CI: 1.24, 5.70; NNH: 33.40) as compared with placebo. With regard to MACE, there were no statistically significant differences between three uric acid lowering medications and placebo: allopurinol (RR: 0.63; 95% CrI: 0.36, 1.34), febuxostat (RR: 0.69; 95% CrI: 0.38, 1.66), and lesinurad combined with XOI (RR: 0.56; 95% CrI: 0.23, 1.85). The rankings of different interventions were depicted by cumulative ranking curve (SUCRA). CONCLUSIONS: Through NMA, we provide some evidence for the safety of ULTs. We found no statistically significant differences in their effects on treatment-related adverse events and MACE. However, topiroxostat likely increases the risk of liver damage.

Expression of the kisspeptin/gonadotropin-releasing hormone (GnRH) system in the brain of female Chinese sucker (Myxocyprinus asiaticus) at the onset of puberty.

The kisspeptin-kisspeptin receptor (kissr)-gonadotropin-releasing hormone (GnRH) system plays a key role in regulating the onset of puberty in mammals. However, the role of this system in fish is still unclear. We examined the relative gene expression patterns for kiss1, kiss2, kissr2, sGnRH, and pjGnRH in all parts of the brains of Chinese sucker (Myxocyprinus asiaticus) females at the prepubertal and pubertal stages by using real-time PCR. We also analyzed the expression of kiss1 and GnRH1 via immunofluorescence. Two variants of kisspeptin; a variant of kissr (kissr2); and two variants of GnRH, pjGnRH (GnRH1), and sGnRH (GnRH3), were expressed in all parts of the brain. The mRNA expression of kiss1 was higher in the telencephalon, mesencephalon, and diencephalon at the pubertal stage than at the prepubertal stage, and the expression of kiss2 was higher in only the telencephalon. The expression of kissr2 was higher in all parts of the brain, except the medulla, at the pubertal stage than at the prepubertal stage. pjGnRH was highly expressed in all parts of the brain at the pubertal stage, whereas sGnRH expression showed no distinct changes, except in the epencephalon. Strong kiss1 and weak GnRH-1 immunoreactivity was observed in the pineal gland, lateral tuberal nucleus (NLT), and ventral part of the NLT in the diencephalon of the Chinese sucker females at the pubertal stage. Our results suggest that the kiss1-kissr2-pjGnRH system was expressed highly at the onset of pubertal female Chinese sucker.