A modified soft docking method for proteins and peptides

A modified two-stage soft-docking procedure was developed for the theoretic researches on the recognition of protein-protein or protein-peptide complexes. Some systems have been used to test our program and the results are encouraging.

Extrapancreatic necrosis volume:A new tool in acute pancreatitis severity assessment?

BACKGROUND Many scores have been suggested to assess the severity of acute pancreatitis upon onset.The extrapancreatic necrosis volume is a novel,promising score that appears to be superior to other scores investigated so far.AIM To evaluate the discriminatory power of extrapancreatic necrosis volume to identify severe cases of acute pancreatitis.METHODS A total of 123 patients diagnosed with acute pancreatitis at Institute of Gastroenterology and Hepatology,St Spiridon Hospital between January 1,2017 and December 31,2019 were analyzed retrospectively.Pancreatitis was classified according to the revised Atlanta classification(rAC)as mild,moderate,or severe.Severity was also evaluated by computed tomography and classified according to the computed tomography severity index(CTSI)and the modified CTSI(mCTSI).The results were compared with the extrapancreatic volume necrosis to establish the sensitivity and specificity of each method.RESULTS The CTSI and mCTSI imaging scores and the extrapancreatic necrosis volume were highly correlated with the severity of pancreatitis estimated by the rAC(r=0.926,P<0.001 and r=0.950,P<0.001;r=0.784,P<0.001,respectively).The correlation of C-reactive protein with severity was positive but not as strong,and was not significant(r=0.133,P=0.154).The best predictor for the assessment of severe pancreatitis was the extrapancreatic necrosis volume[area under the curve(AUC)=0.993;95%confidence interval(CI):0.981-1.005],with a 99.5%sensitivity and 99.0%specificity at a cutoff value of 167 mL,followed by the mCTSI 2007 score(AUC=0.972;95%CI:0.946-0.999),with a 98.0%sensitivity and 96.5%specificity,and the CTSI 1990 score(AUC=0.969;95%CI:0.941-0.998),with a 97.0%sensitivity and 95.0%specificity.CONCLUSION Radiological severity scores correlate strongly and positively with disease activity.Extrapancreatic necrosis volume shows the best diagnostic accuracy for severe cases.

Toxicological effects involved in risk assessment of rare earth lanthanum on roots of Vicia faba L.seedlings

Combined chemical analyses and biological measurements were utilized to investigate potential toxicological effects and possible mechanisms involved in risk assessment of rare earth elements （REEs） on Viciafaba L. seedlings, which were hydroponically cultivated and exposed to various concentrations of lanthanum （La） for 15 days. The results showed that La contents in both the solution and roots increased with the increase of extraneous La, contributing to hormetic dose responses of superoxide dismutase （SOD）, catalase （CAT）, guaiacol peroxidase （GPX）, ascorbate peroxidase （APX） and endoprotease （EP） isozymes activities, and HSP 70 production enhanced at low doses but suppressed at higher doses of La. These physiological responses constituted antioxidant and detoxification systems against La-induced oxidative stress. The elevated La levels also contributed to oxidatively modified proteins, which were most responsible for subsequent cell death and growth retardation of the roots. By combination of hormetic and traditional threshold dose levels, the threshold dose range was deduced to be 108-195 μg La/g dry weight in the roots, corresponding to 0.90-3.12 mg/L of soluble La in the culture solution. It suggests that persistent applications of REEs may lead to potential ecological risk in the environment.

UFMylation:A Unique & Fashionable Modification for Life

Ubiquitin-fold modifier 1（UFM1） is one of the newly-identified ubiquitin-like proteins.Similar to ubiquitin,UFM1 is conjugated to its target proteins by a three-step enzymatic reaction.The UFM1-activating enzyme,ubiquitin-like modifier-activating enzyme 5（UBA5）,serves as the E1 to activate UFM1;UFM1-conjugating enzyme 1（UFC1） acts as the E2 to transfer the activated UFM1 to the active site of the E2;and the UFM1-specific ligase 1（UFL1） acts as the E3 to recognize its substrate,transfer,and ligate the UFM1 from E2 to the substrate.This process is called ufmylation.UFM1 chains can be cleaved from its target proteins by UFM1-specific proteases（Uf SPs）,suggesting that the ufmylation modification is reversible.UFM1 cascade is conserved among nearly all of the eukaryotic organisms,but not in yeast,and associated with several cellular activities including the endoplasmic reticulum stress response and hematopoiesis.Furthermore,the UFM1 cascade is closely related to a series of human diseases.In this review,we summarize the molecular details of this reversible modification process,the recent progress of its functional studies,as well as its implication in tumorigenesis and potential therapeutic targets for cancer.