Developmental toxicity and mechanism of dibutyl phthalate and alternative diisobutyl phthalate in the early life stages of zebrafish (Danio rerio).

Diisobutyl phthalate (DiBP), is widely chemical replacement for Dibutyl phthalate (DBP). Although DBP and DiBP have been detected in surface water worldwide, few studies to date have systematically assessed the risks of DBP and its alternatives to aquatic organisms. The present study compared DBP and DiBP for their individual and joint toxicity as well as thyroid hormone levels in zebrafish embryo.

Phthalic acid esters: Are they a big concern for rivers flowing into reservoir with ecological facilities?

The city-river-reservoir system is an important system for safeguarding drinking water. Phthalic acid esters (PAEs) are emerging contaminants in drinking water sources that are gaining attention, and they could pose risks to human health and aquatic organisms. In this study, field studies that lasted four years were conducted to analyze the concentrations, spatial-temporal distribution, and removal effects of six PAEs.

Thyroid Hormone Receptor Agonistic and Antagonistic Activity of Newly Synthesized Dihydroxylated Polybrominated Diphenyl Ethers: An In Vitro and In Silico Coactivator Recruitment Study.

Dihydroxylated polybrominated diphenyl ethers (DiOH-PBDEs) could be the metabolites of PBDEs of some organisms or the natural products of certain marine bacteria and algae. OH-PBDEs may demonstrate binding affinity to thyroid hormone receptors (TRs) and can disrupt the functioning of the systems modulated by TRs. However, the thyroid hormone disruption mechanism of diOH-PBDEs remains elusive due to the absence of diOH-PBDEs standards.

Deriving aquatic PNECs of endocrine disruption effects for PFOS and PFOA by combining species sensitivity weighted distributions and adverse outcome pathway networks.

Perfluorooctanesulfonic acid (PFOS) and perfluorooctanoic acid (PFOA), as emerging endocrine-disrupting chemicals (EDCs), pose adverse effects on aquatic organisms. Conventional ecological risk assessment (ERA) not fully considering the mode of toxicity action of PFOS and PFOA, may result in an underestimation of risks and confuse decision-makers. In the study, we developed species sensitivity weighted distribution (SSWD) models based on adverse outcome pathway (AOP) networks for deriving predicted no-effect concentrations (PNECs).

Impact of AlphaFold on structure prediction of protein complexes: The CASP15-CAPRI experiment.

We present the results for CAPRI Round 54, the 5th joint CASP-CAPRI protein assembly prediction challenge. The Round offered 37 targets, including 14 homodimers, 3 homo-trimers, 13 heterodimers including 3 antibody-antigen complexes, and 7 large assemblies. On average ~70 CASP and CAPRI predictor groups, including more than 20 automatics servers, submitted models for each target.

Occurrence and ecological risk assessment of 2,2',4,4'-tetrabromodiphenyl ether and decabromodiphenyl ether in surface waters across China.

Polybrominated diphenyl ethers (PBDEs) are efficient brominated flame retardants and are released into various environmental media via usage, recycling and disposal. This study investigated the concentrations and ecological risks of two typical PBDEs, 2,2',4,4'-tetrabromodiphenyl ether (BDE-47) and decabromodiphenyl ether (BDE-209), in surface waters across China from 2011 to 2018. The results showed that the concentration of BDE-209 (8.

Assessment of heavy metal contamination of an electrolytic manganese metal industrial estate in northern China from an integrated chemical and magnetic investigation.

Heavy metal concentrations (Al, V, Mn, Fe, Co, Ni, Cu, Zn, and Pb) and the magnetic properties of soil and sediment samples in/around an electrolytic manganese metal (EMM) industrial estate in northern China were investigated. Potential enrichment of Mn, Zn, and Pb was found in/around the core area of the EMM industrial estate; however, the pollution load index (PLI) values did not indicate severely polluted levels. For adults, all hazard index (HI) values of noncarcinogenic risks in the soil samples were below the safe level of 1.

A tiered probabilistic approach to assess antibiotic ecological and resistance development risks in the fresh surface waters of China.

Exposure to antibiotics can result in not only ecotoxicity on aquatic organisms but also the development of antibiotic resistance. In the study, the ecotoxicity data and minimum inhibitory concentrations of the antibiotics were screened to derive predicted no-effect concentrations of ecological (PNEC) and resistance development risks (PNEC) for 36 antibiotics in fresh surface waters of China. The derived PNEC and PNEC values were ranged from 0.

Development of ecological risk assessment for Diisobutyl phthalate and di-n-octyl phthalate in surface water of China based on species sensitivity distribution model.

Phthalic acid esters (PAEs) are commonly used as plasticizer and are emerging concern worldwide for potent adverse effects of aquatic organisms. Certain PAEs were often detected in different environmental matrices but related toxicity data were still lacking to support their risk assessment. The study investigated the acute toxicity of Diisobutyl phthalate (DiBP) and Di-n-octyl phthalate (DnOP) using 6 Chinese resident aquatic organisms from 3 phyla and 6 species and constructed the species sensitivity distribution (SSD) models for ecological risk assessment.

Docking cyclic peptides formed by a disulfide bond through a hierarchical strategy.

Motivation: Cyclization is a common strategy to enhance the therapeutic potential of peptides. Many cyclic peptide drugs have been approved for clinical use, in which the disulfide-driven cyclic peptide is one of the most prevalent categories. Molecular docking is a powerful computational method to predict the binding modes of molecules.

Potentiation of Vancomycin: Creating Cooperative Membrane Lysis through a "Derivatization-for-Sensitization" Approach.

Gram-negative bacteria, especially the ones with multidrug resistance, post dire challenges to antibiotic treatments due to the presence of the outer membrane (OM), which blocks the entry of many antibiotics. Current solutions for such permeability issues, namely lipophilic-cationic derivatization of antibiotics and sensitization with membrane-active agents, cannot effectively potentiate the large, globular, and hydrophilic antibiotics such as vancomycin, due to ineffective disruption of the OM. Here, we present our solution for high-degree OM binding of vancomycin via a hybrid "derivatization-for-sensitization" approach, which features a combination of LPS-targeting lipo-cationic modifications on vancomycin and OM disruption activity from a sensitizing adjuvant.

Efficient 3D conformer generation of cyclic peptides formed by a disulfide bond.

Cyclic peptides formed by disulfide bonds have been one large group of common drug candidates in drug development. Structural information of a peptide is essential to understand its interaction with its target. However, due to the high flexibility of peptides, it is difficult to sample the near-native conformations of a peptide.

Tiered ecological risk assessment of nonylphenol and tetrabromobisphenol A in the surface waters of China based on the augmented species sensitivity distribution models.

The ecological risks of nonylphenol (NP) and tetrabromobisphenol A (TBBPA) have received continued attention owing to their large consumption, frequently detection, adverse effects on the reproductive fitness, and lack of risk assessment technical systems. The geometric mean of the median concentrations of NP in the 22 surface waters was 0.278 μg/L, and TBBPA in the seven surface waters was 0.

A QSAR-ICE-SSD Model Prediction of the PNECs for Per- and Polyfluoroalkyl Substances and Their Ecological Risks in an Area of Electroplating Factories.

Per- and polyfluoroalkyl substances (PFASs) are a class of highly fluorinated aliphatic compounds that are persistent and bioaccumulate, posing a potential threat to the aquatic environment. The electroplating industry is considered to be an important source of PFASs. Due to emerging PFASs and many alternatives, the acute toxicity data for PFASs and their alternatives are relatively limited.

Modeling of the Long-Term Epidemic Dynamics of COVID-19 in the United States.

Coronavirus 2019 (COVID-19) is causing a severe pandemic that has resulted in millions of confirmed cases and deaths around the world. In the absence of effective drugs for treatment, non-pharmaceutical interventions are the most effective approaches to control the disease. Although some countries have the pandemic under control, all countries around the world, including the United States (US), are still in the process of controlling COVID-19, which calls for an effective epidemic model to describe the transmission dynamics of COVID-19.

Occurrence and emission of phthalates, bisphenol A, and oestrogenic compounds in concentrated animal feeding operations in Southern China.

Phthalates (PAEs), bisphenol A (BPA), and oestrogenic compounds have become major concerns due to their endocrine-disrupting effect. However, few studies related to the occurrence of PAEs, BPA, and oestrogen in food and compost from different growth age livestock have been conducted. In this study, faeces, urine and food samples were collected from a typical livestock (cow) and a special livestock (pigeon) from concentrated animal feeding operations (CAFOs).

Toxicity and accumulation of 6-OH-BDE-47 and newly synthesized 6,6'-diOH-BDE-47 in early life-stages of Zebrafish (Danio rerio).

Dihydroxylated polybrominated diphenyl ethers (diOH-PBDEs) appear to be natural products or metabolites of PBDEs in some marine organisms, yet its toxicity is still largely unknown. With a newly lab-synthesized diOH-PBDE, 6,6'-dihydroxy-2,2',4'4'-tetrabromodiphenyl ether (6,6'-diOH-BDE-47) in hand, the present study has provided the first data set to compare 6-hydroxy-2,2',4'4'- tetrabromodiphenyl ether (6-OH-BDE-47) and 6,6'-diOH-BDE-47 for their acute toxicity and accumulation, and thyroid hormone levels in treated zebrafish larvae. By real time-PCR technique, transcripts of hypothalamic-pituitary-thyroid axis associated genes were also investigated in developing larvae at 96 h post fertilization (96 hpf).

Cloning and characterization of a novel amylopullulanase from Bacillus megaterium Y103 with transglycosylation activity.

Objective: To obtain a novel pullulanase with synthetic ability from a microorganism and characterize its substrates specificity.

Results: A novel pullulanase, PulY103A, from Bacillus megaterium Y103 was purified, characterized and expressed in Escherichia coli. PulY103A contained the signature sequences of type I pullulanases and showed 94.

Molecular Mechanism of Evolution and Human Infection with SARS-CoV-2.

The outbreak of a novel coronavirus, which was later formally named the severe acute respiratory coronavirus 2 (SARS-CoV-2), has caused a worldwide public health crisis. Previous studies showed that SARS-CoV-2 is highly homologous to SARS-CoV and infects humans through the binding of the spike protein to ACE2. Here, we have systematically studied the molecular mechanisms of human infection with SARS-CoV-2 and SARS-CoV by protein-protein docking and MD simulations.

The HDOCK server for integrated protein-protein docking.

The HDOCK server (http://hdock.phys.hust.

Improving Protein-Peptide Docking Results via Pose-Clustering and Rescoring with a Combined Knowledge-Based and MM-GBSA Scoring Function.

Protein-peptide docking, which predicts the complex structure between a protein and a peptide, is a valuable computational tool in peptide therapeutics development and the mechanistic investigation of peptides involved in cellular processes. Although current peptide docking approaches are often able to sample near-native peptide binding modes, correctly identifying those near-native modes from decoys is still challenging because of the extremely high complexity of the peptide binding energy landscape. In this study, we have developed an efficient postdocking rescoring protocol using a combined scoring function of knowledge-based ITScorePP potentials and physics-based MM-GBSA energies.