Unlocking comprehensive molecular design across all scenarios with large language model and unordered chemical language.

Molecular generation stands at the forefront of AI-driven technologies, playing a crucial role in accelerating the development of small molecule drugs. The intricate nature of practical drug discovery necessitates the development of a versatile molecular generation framework that can tackle diverse drug design challenges. However, existing methodologies often struggle to encompass all aspects of small molecule drug design, particularly those rooted in language models, especially in tasks like linker design, due to the autoregressive nature of large language model-based approaches.

DrugFlow: An AI-Driven One-Stop Platform for Innovative Drug Discovery.

Artificial intelligence (AI)-aided drug design has demonstrated unprecedented effects on modern drug discovery, but there is still an urgent need for user-friendly interfaces that bridge the gap between these sophisticated tools and scientists, particularly those who are less computer savvy. Herein, we present DrugFlow, an AI-driven one-stop platform that offers a clean, convenient, and cloud-based interface to streamline early drug discovery workflows. By seamlessly integrating a range of innovative AI algorithms, covering molecular docking, quantitative structure-activity relationship modeling, molecular generation, ADMET (absorption, distribution, metabolism, excretion and toxicity) prediction, and virtual screening, DrugFlow can offer effective AI solutions for almost all crucial stages in early drug discovery, including hit identification and hit/lead optimization.

pOpsicle: An all-optical reporter system for synaptic vesicle recycling combining pH-sensitive fluorescent proteins with optogenetic manipulation of neuronal activity.

pH-sensitive fluorescent proteins are widely used to study synaptic vesicle (SV) fusion and recycling. When targeted to the lumen of SVs, fluorescence of these proteins is quenched by the acidic pH. Following SV fusion, they are exposed to extracellular neutral pH, resulting in a fluorescence increase.

Mechanisms of Demyelination and Remyelination Strategies for Multiple Sclerosis.

All currently licensed medications for multiple sclerosis (MS) target the immune system. Albeit promising preclinical results demonstrated disease amelioration and remyelination enhancement via modulating oligodendrocyte lineage cells, most drug candidates showed only modest or no effects in human clinical trials. This might be due to the fact that remyelination is a sophistically orchestrated process that calls for the interplay between oligodendrocyte lineage cells, neurons, central nervous system (CNS) resident innate immune cells, and peripheral immune infiltrates and that this process may somewhat differ in humans and rodent models used in research.

Influence of fuel oil on Platymonas helgolandica: An acute toxicity evaluation to amino acids.

It is highly likely that the toxicity of water accommodated fractions (WAF) will influence marine microalgae, and consequently lead to potential risk for the marine ecological environment. However, it was often neglected whether WAF can influence the transformation of relative compounds in organisms. The metabolism of amino acids (AAs) can be used to track physiological changes in microalgae because amino acids are the basis of proteins and enzymes.

Field study on bioaccumulation and translocation of polybrominated diphenyl ethers in the sediment-plant system of a national nature reserve, North China.

Polybrominated diphenyl ethers (PBDEs) are the ubiquitous contaminants in the coastal wetlands, with high persistence and toxicity. Environmental behaviors of PBDEs in sediment-plant system is a hot research area, where much uncertainties still occurred in field environment. In this study, the sediments and Suaeda heteroptera were synchronously collected to investigate the bioaccumulation and translocation of PBDEs in Liaohe coastal wetland.

Effect of water accommodated fractions of fuel oil on fixed carbon and nitrogen by microalgae: Implication by stable isotope analysis.

Effect of water accommodated fractions (WAF) of #180 fuel oil on fixed carbon and nitrogen in microalgae was studied by stable isotopes. Platymonas helgolandica, Heterosigma akashiwo and Nitzschia closterium were exposed to five WAF concentrations for 96 h. The δC value of microalgae was significantly lower than that of the control group, indicated that carbon was limited in the WAF concentrations.

Assessing microbial degradation degree and bioavailability of BDE-153 in natural wetland soils: Implication by compound-specific stable isotope analysis.

Microbial degradation is an important pathway for the attenuation of polybrominated diphenyl ethers (PBDEs) in natural soils. In this study, the compound-specific stable isotope analysis (CSIA) was applied to characterize microbial degradation of BDE-153, one of the prevailing and toxic PBDE congeners, in natural wetland soils. During the 45-day incubation, the residual percentages of BDE-153 decreased to 67.

The influence of carbon limitation on growth of Heterosigma akashiwo: A case study in fatty acids composition.

Heterosigma akashiwo is an algal blooms species, and thus selected as the target microalgae in this work. This study attempted to investigate the influence of carbon limitation on the growth of H. akashiwo.

Geographical distributions and human exposure of organophosphate esters in college library dust from Chinese cities.

Organophosphate esters (OPEs) in indoor dust were closely related to human health. However, OPE contamination in college library dust remained unknown at present. In this study, OPEs were first investigated in 78 indoor dust samples and 26 field blanks of 26 college libraries from 13 prefecture-level cities across China between October and December 2017.

Geographical origin traceability and species identification of three scallops (Patinopecten yessoensis, Chlamys farreri, and Argopecten irradians) using stable isotope analysis.

Traceability and authenticity is crucial to the food safety of scallop. The present study investigated the possibility of using stable isotope analysis to identify the origins and species of scallops (Patinopecten yessoensis, Chlamys farreri, and Argopecten irradians) in the coastal areas of China. The δC and δN values of a total of 575 samples from seven sites around China were determined and additional 150 samples were tested by fisher linear discrimination analysis (LDA) to estimate the accuracy of origin identification and species prediction.

Combined use of fatty acid profile and fatty acid δC fingerprinting for origin traceability of scallops (Patinopecten yessoensis, Chlamys farreri, and Argopecten irradians).

The aim of this study was to evaluate the combination of fatty acid profile and fatty acid δC fingerprinting to identify the origins of scallops. Fatty acid contents, as well as fatty acid δC values of 300 samples of three scallop species (Patinopecten yessoensis, Chlamys farreri, and Argopecten irradians) from seven sites in China were determined. Principal component analysis was performed on datasets to evaluate their performance of classification.

Effects of CO restriction on growth of Nitzschia closterium: Evidence from stable isotopes and fatty acids.

Algae blooms frequently occur in the coastal areas of China, and pose numbers of adverse effects to marine environment. Nitzschia closterium is one of the algal species associated with algae blooms and was selected as the target algae of this work. This study was the first attempt to investigate the effect of carbon source restriction on the growth of N.

Effect of oil spill on compound-specific stable carbon isotope composition of amino acid in Nitzschia closterium and Heterosigma akashiwo.

Marine microalgae, the most important primary producers in marine ecosystems, are susceptible to toxicants and usually selected as the promising organisms for chemical risk testing. The stable carbon isotope ratios (δC) of amino acids (AAs) were measured to determine if compound-specific stable isotope analysis could be used to provide insight into the toxic effects of oil spill on the marine microalgae. The water accommodated fractions (WAF) of #180 fuel oil were selected as the toxic targets with different concentrations in acute (96 h) toxic tests.

Reflection of concentrations of polybrominated diphenyl ethers in health risk assessment: A case study in sediments from the metropolitan river, North China.

As a developed city in North China, Tsingtao is believed to be suffering from the pollution of polybrominated diphenyl ethers (PBDEs) due to the rapid industrialization and urbanization in recent years. In this work, 8 PBDE congeners were detected in sediments from Moshui River, Tsingtao. BDE-209 and sum of 7 low brominated PBDE congeners (∑PBDEs, excluding BDE-209) ranged from 10.

Effect of oil spill stress on fatty acid stable carbon isotope composition of Ulva pertusa.

Petroleum is one of the most important pollutants in the marine ecosystem, and oil spills have a long-term effect on the marine environment. After an oil spill, petroleum continues to diffuse, flowing to the intertidal zone where it accumulates. Ulva pertusa is the main macroalgae species in the intertidal zone of the ocean, and petroleum is toxic to marine macroalgae.

Effects of weathering process on the stable carbon isotope compositions of polycyclic aromatic hydrocarbons of fuel oils and crude oils.

Two fuel oils and two crude oils were subjected to a 60-day weathering simulation experiment, and the effects of weathering on some common parameters for aromatics and aromatic δC values were studied. The results show that weathering of all oil samples affected little the DBT/P (dibenzothiophene/phenanthrene) ratio and methylphenanthrene distribution fraction. Four oil samples could be distinguished only by the DBT/P ratio.

Cu/Zn superoxide dismutase (SOD) and catalase (CAT) response to crude oil exposure in the polychaete Perinereis aibuhitensis.

Cu/Zn superoxide dismutase (SOD) and catalase (CAT) cDNAs from the polychaete Perinereis aibuhitensis were cloned and characterized in order to investigate the relationship between crude oil exposure and stress response in this worm. The full length of PaSOD was 870 bp and PaCAT was 1967 bp encoding 150 and 506 amino acids, respectively. Gene expression and enzyme activity of Cu/Zn SOD and CAT in response to crude oil contaminated soil (500, 1500, and 3000 mg/kg) were measured.

Identification of the geographical origins of sea cucumber (Apostichopus japonicus) in northern China by using stable isotope ratios and fatty acid profiles.

Geographic traceability is an important issue for food quality and safety control of seafood. In this study,δC and δN values, as well as fatty acid (FA) content of 133 samples of A. japonicus from seven sampling points in northern China Sea were determined to evaluate their applicability in the origin traceability of A.