Recent advances in promising drugs for primary prevention of gastroesophageal variceal bleeding with cirrhotic portal hypertension.

BACKGROUND: Gastroesophageal variceal bleeding is one of the most severe complications of patients with cirrhosis. Although primary prevention drugs, including non-selective ß-blockers, have effectively reduced the incidence of bleeding, their efficacy is limited due to side effects and related contraindications. With recent advances in precision medicine, precise drug treatment provides better treatment efficacy. DATA SOURCES: Literature search was conducted in PubMed, MEDLINE and Web of Science for relevant articles published up to May 2022. Information on clinical trials was obtained from https://clinicaltrials.gov/ and http://www.chictr.org.cn/. RESULTS: The in-depth understanding of the pathogenesis and advances of portal hypertension has enabled the discovery of multiple molecular targets for promising drugs. According to the site of action, these drugs could be classified into four classes: intrahepatic, extrahepatic, both intrahepatic and extrahepatic targets and others. All these classes of drugs offer advantages over traditional treatments in prevention of gastroesophageal variceal bleeding in patients with cirrhotic portal hypertension. CONCLUSIONS: This review classified and summarized the promising drugs, which prevent gastroesophageal variceal bleeding by targeting specific markers of pathogenesis of portal hypertension, demonstrating the significance of using the precision medicine strategy to discover and develop promising drugs for the primary prevention of gastroesophageal variceal bleeding in patients with cirrhotic portal hypertension.

Computational study on the mechanisms of inhibition of SARS-CoV-2 Mpro by aldehyde warheads based on DFT.

SARS-CoV-2 main protease, Mpro, plays a crucial role in the virus replication cycle, making it an important target for antiviral research. In this study, a simplified model obtained through truncation is used to explore the reaction mechanism of aldehyde warhead compounds inhibiting Mpro at the level of density functional theory. According to the calculation results, proton transfer (P_T)-nucleophilic attack (N_A) is the rate-determining step in the entire reaction pathway. The water molecule that plays a catalytic role occupies the oxyanion hole, which is unfavorable for the aldehyde warhead to approach the Cys145 SH. Through a hypothetical study of substituting the main chain NH with methylene, it is further confirmed that the P_T-N_A is a proton transfer-dominated process accompanied by a nucleophilic attack reaction. In this process, the oxyanion hole serves only to stabilize the aldehyde oxygen anion and therefore does not have a significant impact on the activation free energy barrier of the step. Our research results provide a unique perspective for understanding the covalent inhibition reaction of the Mpro active site. This study also offers theoretical guidance for the design of new Mpro covalent inhibitors.

MiR-122 knockdown regulates vascular smooth muscle cells phenotypic switching through enhanced FOXO3 expression.

Vascular smooth muscle cells (VSMCs) phenotypic switching is identified as enhanced dedifferentiation, proliferation, and migration ability of VSMCs, in which microRNAs have been identified as important regulators of the process. The present study is aimed to explore the pathophysiological effect of miR-122 on VSMC phenotypic modulation. Here, the result showed that the decreased miR-122 expression was found in VSMCs subjected to platelet-derived growth factor-BB (PDGF-BB) treatment. Next, we investigated the response of miR-122 knockdown in VSMCs with PDGF-BB stimulation. MiR-122 silencing showed increased proliferation and migration capability, whereas attenuated the differentiation markers expression. The above results were reversed by miR-122 overexpression. Finally, we further demonstrated that FOXO3 was an important target for miR-122. Collectively, we demonstrated that miR-122 silencing promoted VSMC phenotypic modulation partially through upregulated FOXO3 expression that indicated miR-122 may be a novel therapeutic target for neointimal formation.

Research on Comprehensive Evaluation and Early Warning of Transmission Lines' Operation Status Based on Dynamic Cloud Computing.

The current methods for evaluating the operating condition of electricity transmission lines (ETLs) and providing early warning have several problems, such as the low correlation of data, ignoring the influence of seasonal factors, and strong subjectivity. This paper analyses the sensitive factors that influence dynamic key evaluation indices such as grounding resistance, sag, and wire corrosion, establishes the evaluation criteria of the ETL operation state, and proposes five ETL status levels and seven principles for selecting evaluation indices. Nine grade I evaluation indices and twenty-nine grade II evaluation indices, including passageway and meteorological environments, are determined. The cloud model theory is embedded and used to propose a warning technology for the operation state of ETLs based on inspection defect parameters and the cloud model. Combined with the inspection defect parameters of a line in the Baicheng district of Jilin Province and the critical evaluation index data such as grounding resistance, sag, and wire corrosion, which are used to calculate the timeliness of the data, the solid line is evaluated. The research shows that the dynamic evaluation model is correct and that the ETL status evaluation and early warning method have reasonable practicability.

Phytoremediation of heavy metal pollution: Hotspots and future prospects.

To clarify the global status and research hotspots of heavy metal pollution phytoremediation, we used Web of Science, Cite Space software, and VOS viewer to analyse 1123 publications from the period of 2000-2020. Literature categories, research hotpots, and the most prolific publications by country, institution, and author were analysed separately. Around 34% of the articles are contributed from five countries: China (29.37%), India (11.00%), Spain (6.29%), Italy (6.20%), and Pakistan (5.67%). The hot research topic keywords were "diversity", "translocation", and "enhanced phytoremediation". Cadmium was the most highly concerned heavy metal in the phytoremediation. Twenty-three articles were highly cited, and they mainly focused on 1) enhancing the remediation ability of plants in heavy metal contaminated soil by microbial and chemical additives; 2) the molecular effect and mechanism of heavy metals on plant growth and development; 3) discovering novel heavy metal hyper-enriched plants which can remediate mixed heavy metal pollution. From the above analysis, we concluded that the future research directions should be 1) strengthening the plant remediation ability by biochemical means; 2) studying the molecular mechanism underlying heavy metal damage to plants; 3) studying the enrichment principle of plants for heavy metals. The present study provides a further understanding of the trends in phytoremediation of heavy metal pollution, and the data analysed can be used as a guide for future research directions.

Application of New Energy Thermochromic Composite Thermosensitive Materials of Smart Windows in Recent Years.

Thermochromic smart windows technology can intelligently regulate indoor solar radiation by changing indoor light transmittance in response to thermal stimulation, thus reducing energy consumption of the building. In recent years, with the development of new energy-saving materials and the combination with practical technology, energy-saving smart windows technology has received more and more attention from scientific research. Based on the summary of thermochromic smart windows by Yi Long research groups, this review described the applications of thermal responsive organic materials in smart windows, including poly(N-isopropylacrylamide) (PNIPAm) hydrogels, hydroxypropyl cellulose (HPC) hydrogels, ionic liquids and liquid crystals. Besides, the mechanism of various organic materials and the properties of functional materials were also introduced. Finally, opportunities and challenges relating to thermochromic smart windows and prospects for future development are discussed.

Influence of water content on the [2σ+2σ+2π] cycloaddition of dimethyl azodicarboxylate with quadricyclane in mixed methanol-water solvents from QM/MM Monte Carlo simulations.

Mixed quantum mechanics/molecular mechanics Monte Carlo (QM/MM/MC) simulations combined with the free energy perturbation (FEP) theory have been performed to investigate the mechanism and solvent effect of the [2σ+2σ+2π] cycloaddition reaction between dimethyl azodicarboxylate and quadricyclanes in the binary mixture solvents of methanol and water by varying the water content from 0 to 100 vol%. The two-dimensional potentials of mean force (2D PMF) calculations demonstrated that the mechanism of the reaction is a collaborative asynchronous procedure. The transition structures do not show large variation among different solvents. The calculated free energies of activation indicated that the QM/MM/MC method reproduced well the tendency of rate enhancement from pure methanol to methanol-water mixtures to "on water" with the water content increasing obtained in the experimental observation. The analyses of the energy pair distribution and radial distribution functions illustrated that hydrogen bonding plays an indispensable role in the stabilization of the transition structures. According to the results in methanol-water mixtures at different volume ratios, it is clear that the site-specific hydrogen bond effects are the central reason which leads to fast rate increases in progressing from a methanol-water volume ratio of 3 : 1 to 1 : 1. This work provides a new insight into the solvent effect for the [2σ+2σ+2π] cycloaddition reaction.

PVDF-triggered multicolor fluorine-doped graphene quantum dots for water detection and anti-counterfeiting.

Fluorescent fluorine-doped graphene quantum dots (F-GQDs) have been synthesized via the hydrothermal method using long-chain polymer polyvinylidene fluoride (PVDF) as the precursor. Due to the unique molecular structure of PVDF, a possible synthesis process of F-GQDs has been put forward. F-GQDs have adjustable emission wavelength by simply adjusting the concentration of the solution. As the concentration increases, the emission wavelength of F-GQDs gradually red shifts from 455 nm (blue) to 551 nm (yellow-green). In addition, F-GQDs also exhibit a sensitive fluorescence response to water content in organic solvents, and the ultralow detections limit are 0.056% in ethanol and 0.124% in DMF. Besides, due to strong UV absorption capacity, a photothermal film is fabricated by embedding F-GQDs in PDMS. The temperature of F-GQDs/PDMS polymer film can reach 33.4 oC under simulated sunlight, while the maximum temperature of blank PDMS film only reach 29.4 oC. Based on this phenomenon, a new type of anti-counterfeiting device is designed by combining F-GQDs/PDMS film with temperature change ink.

Glycerol kinase enhances hepatic lipid metabolism by repressing nuclear receptor subfamily 4 group A1 in the nucleus.

Glycerol kinase (GYK) plays a critical role in hepatic metabolism by converting glycerol to glycerol 3-phosphate in an ATP-dependent reaction. GYK isoform b is the only glycerol kinase present in whole cells, and has a non-enzymatic moonlighting function in the nucleus. GYK isoform b acts as a co-regulator of nuclear receptor subfamily 4 group A1 (NR4A1) and participates in the regulation of hepatic glucose metabolism by protein-protein interaction with NR4A1. Herein, GYK expression was found to upregulate the expression of NR4A1-mediated lipid metabolism-related genes (SREBP1C, FASN, ACACA, and GPAM) in HEK293T and L02 cells, and in mouse in vivo studies. GYK expression increased blood levels of cholesterol, triglyceride, and high-density lipoprotein cholesterol, but not low-density lipoprotein cholesterol levels. It enhanced the transcriptional activity of Nr4a1 target genes by negatively cooperating with NR4A1 and its enzymatic activity or by other undefined moonlighting functions. This enhancement was observed in both normal and diabetic mice. We also found a feed-forward regulation loop between GYK and NR4A1, serving as part of a GYK-NR4A1 regulatory mechanism in hepatic metabolism. Thus, GYK regulates the effect of NR4A1 on hepatic lipid metabolism in normal and diabetic mice, partially through the cooperation of GYK and NR4A1.

Characterization of the hemolytic activity of Riemerella anatipestifer.

Riemerella anatipestifer infection causes serious economic losses in the duck industry worldwide. Acute septicemia and high blood bacterial loading in R. anatipestifer infected ducks indicate that R. anatipestifer may be able to obtain iron and other nutrients by lysing duck erythrocytes to support its rapid growth and proliferation in the blood. However, so far, little is known about the hemolytic activity of R. anatipestifer to duck erythrocytes. In this study, 29 of 52 R. anatipestifer strains showed hemolytic activity on duck blood agar, whereas all the tested dba+ (with hemolytic activity on duck blood agar) and dba- strains created pores in the duck red blood cells, with 4.35-9.03% hemolytic activity in a liquid hemolysis assay after incubation for 24 h. The concentrated culture supernatants of all the tested R. anatipestifer strains and the extracted outer membrane proteins (OMPs) from dba+R. anatipestifer strains showed hemolytic activity on duck blood agar. These results, together with the median lethal dose (LD50) of some dba+ and dba-R. anatipestifer strains in ducklings, suggested that there was no direct relationship between the hemolytic capacity of R. anatipestifer on duck blood agar and its virulence.

Glycerol kinase interacts with nuclear receptor NR4A1 and regulates glucose metabolism in the liver.

Glycerol kinase (Gyk), consisting of 4 isoforms, plays a critical role in metabolism by converting glycerol to glycerol 3-phosphate in an ATP-dependent reaction. Only Gyk isoform b is present in whole cells, but its function in the nucleus remains elusive. Previous studies have shown that nuclear orphan receptor subfamily 4 group A member (NR4A)-1 is an important regulator of hepatic glucose homeostasis and lipid metabolism in adipose tissue. We aimed to elucidate the functional interaction between nuclear Gyk and NR4A1 during hepatic gluconeogenesis in the unfed state and diabetes. We identified nuclear Gyk as a novel corepressor of NR4A1 in the liver; moreover, this recruitment was dependent on the C-terminal ligand-binding domain instead of the N-terminal activation function 1 domain, which interacts with other NR4A1 coregulators. NR4A1 transcriptional activity was inhibited by Gyk via protein-protein interaction but not enzymatic activity. Moreover, Gyk overexpression suppressed NR4A1 ability to regulate the expression of target genes involved in hepatic gluconeogenesis in vitro and in vivo as well as blood glucose regulation, which was observed in both unfed and diabetic mice. These results highlight the moonlighting function of nuclear Gyk, which was found to act as a coregulator of NR4A1, participating in the regulation of hepatic glucose homeostasis in the unfed state and diabetes.-Miao, L., Yang, Y., Liu, Y., Lai, L., Wang, L., Zhan, Y., Yin, R., Yu, M., Li, C., Yang, X., Ge, C. Glycerol kinase interacts with nuclear receptor NR4A1 and regulates glucose metabolism in the liver.

A Trinuclear Zinc Coordination Cluster Exhibiting Fluorescence, Colorimetric Sensitivity, and Recycling of Silver Ion and Detection of Cupric Ion.

The detection and reusage of transition-metal ions play a crucial role in human health and environmental protection. Recently, various analytical methods and substances have been successfully applied to probe or sense silver ions; however, rare representative examples have been presented regarding the simultaneous detection of silver and silver recycling with the elemental silver powder form. Herein, an unparalleled sensing mechanism for silver ions and recycling silver in its elemental form is exemplified by a fluorescent trinuclear zinc coordination cluster possessing the dual function of colorimetric sensing of silver and responding cupric ions. A Schiff-base-based trinuclear zinc coordination cluster, 1, with formula Zn3(L1)2(CH3COO)2(H2O)2, has been successfully synthesized by the initial exploration of multidentate ligand H2L1-((E)-2,4-di-tert-butyl-6-((2-hydroxy-3-methoxybenzy-lidene)amino)phenol) with various metal ions under self-assembly reactions. Complex 1 is highly fluorescent in solution and as a solid, in addition to acting as a fluorescence sensor toward AgI in ethanol media. Compound 1 displays distinctive sensing of AgI through the fluorescence quenching effect at 576 nm and signal augment at 446 nm over 11 kinds of cations in the absence of interference. The proposed sensing mechanism is attributed to the ligands in 1 which interact with AgI; the ligands undergo oxidation cyclization reaction, leading to the formation of 2 with the formula Zn3(L2)4(CH3COO)2·2CH3CH2OH·H2O, and AgI reduction to elemental Ag powder. Compound 1 presents specific selectivity and sensitivity for AgI in ethanolic solution with a detection limit of 0.1722 µM. The orange color of 1 changes to colorless during the mixing of a small amount of AgI, revealing its potential practical application in naked-eye detection of AgI. Furthermore, 2 exhibits obvious fluorescence emission at 448 nm (λex = 380 nm) and selectively responds to CuII over 11 kinds of metal ions with the fluorescence "turn-off" owing to the formation of 3 in ethanolic solution; it also has a detection limit of 0.0226 µM.

Robust Visual Ship Tracking with an Ensemble Framework via Multi-View Learning and Wavelet Filter.

Maritime surveillance videos provide crucial on-spot kinematic traffic information (traffic volume, ship speeds, headings, etc.) for varied traffic participants (maritime regulation departments, ship crew, ship owners, etc.) which greatly benefits automated maritime situational awareness and maritime safety improvement. Conventional models heavily rely on visual ship features for the purpose of tracking ships from maritime image sequences which may contain arbitrary tracking oscillations. To address this issue, we propose an ensemble ship tracking framework with a multi-view learning algorithm and wavelet filter model. First, the proposed model samples ship candidates with a particle filter following the sequential importance sampling rule. Second, we propose a multi-view learning algorithm to obtain raw ship tracking results in two steps: extracting a group of distinct ship contour relevant features (i.e., Laplacian of Gaussian, local binary pattern, Gabor filter, histogram of oriented gradient, and canny descriptors) and learning high-level intrinsic ship features by jointly exploiting underlying relationships shared by each type of ship contour features. Third, with the help of the wavelet filter, we performed a data quality control procedure to identify abnormal oscillations in the ship positions which were further corrected to generate the final ship tracking results. We demonstrate the proposed ship tracker's performance on typical maritime traffic scenarios through four maritime surveillance videos.

Synthesis, Crystal Structures and Luminescence Properties of Three New Cadmium 3D Coordination Polymers.

: The new rigid planar ligand 2,5-bis(3-(pyridine-4-yl)phenyl)thiazolo[5,4-d]thiazole (BPPT) has been synthesized, which is an excellent building block for assembling coordination polymer. Under solvothermal reaction conditions, cadmium ion with BPPT in the presence of various carboxylic acids including (1,1'-biphenyl)-4,4'-dicarboxylic acid (BPDC), isophthalic acid (IP), and benzene-1,3,5-tricarboxylic acid (BTC) gave rise to three coordination complexes, viz, [Cd(BPPT)(BPDA)](BPPT)n (1), [Cd(BPPT) (IP)] (CH3OH) (2), and [Cd3(BPPT)3(BTC)2(H2O)2] (3). The structures of 1, 2, and 3 were characterized by single crystal X-ray diffraction. The IR spectra as well as thermogravimetric and luminescence properties were also investigated. Complex 1 is a two-dimensional (2D) network and further stretched to a 3D supramolecular structure through π-π stacking interaction. The complexes 2 and 3 show 3D framework. The complexes 1, 2, and 3 exhibited luminescence property at room temperature.

Cataluminescence Coupled with Photoassisted Technology: A Highly Efficient Metal-Free Gas Sensor for Carbon Monoxide.

With the development of green chemistry, metal-free nanocatalysts have gradually substituted metal-based materials, causing widespread concern among researchers in many fields, especially in cataluminescence sensing, because of their long-term stability and environmental friendliness as well as low costs. Besides the catalysts, innovations of assistant technologies for cataluminescence are needed to enhance the oxidation reactivity of the gas molecules or catalytic efficiency of sensing materials. Although, there are some groups enhancing the cataluminescence reaction via various assistant technologies, the development of assistant technologies in cataluminescence sensors is still in its infancy; the design, effect mechanism, and application are still stimulating challenges. Herein, with photodynamic assistant, fluorinated nanoscale hexagonal boron nitride is first employed as a metal-free catalyst to establish a novel cataluminescence method for detecting CO gases, and the cataluminescence reaction mechanism of CO is also investigated in detail. Under the best conditions, the detection limit (3σ) of the CO concentration is 0.005 µg mL-1, which has been largely improved in cataluminescence methods. The realization of detection of CO from theory to practice through the method of cataluminescence is beneficial for the practical application of metal-free catalysts to detect CO rather than staying at the possibility to detect CO by means of theoretical calculation only.

Ultra-broadband fiber mode converter based on apodized phase-shifted long-period gratings.

We have demonstrated an ultra-broadband fiber mode converter based on CO2-laser inscribed length apodized phase-shifted long-period gratings (LPGs) with a three-section linear length apodization profile, where a π-phase shift was introduced between two adjacent grating sections. The grating parameters were optimized theoretically to achieve the broadband mode conversion between the LP01 mode and LP11 mode. The demonstrated device provides mode conversion efficiency higher than 90% over an ultra- broad bandwidth of ∼182nm. The insertion loss of the LPGs is negligible. Orbital angular momentum modes with left- and right-handed circular polarization can be generated from the demonstrated ultra-broadband mode converter successfully.

Composition, diversity and function of gastrointestinal microbiota in wild red-billed choughs (Pyrrhocorax pyrrhocorax).

Hitherto, virtually nothing is known about the microbial communities related to the bird species in the family Corvidae. To fill this gap, the present study was conducted to provide a baseline description of the gut microbiota of wild red-billed choughs (Pyrrhocorax pyrrhocorax). In this study, microbiota from four gastrointestinal locations (oropharynx, gizzard, small intestine, and large intestine) of three wild red-billed choughs were analyzed using the Illumina MiSeq sequencing platform by targeting the V4-V5 regions of the 16S rRNA genes. The gut microbiota of the red-billed choughs were dominated by the phylum Firmicutes (59.56%), followed by Proteobacteria (16.56%), Bacteroidetes (13.86%), and Actinobacteria (7.03%), which were commonly detected in avian gut ecosystems. Genus-level compositions were found to be largely dominated by Lactobacillus (18.21%), Weissella (12.37%), Erysipelatoclostridium (6.94%), Bacteroides (6.63%), Escherichia-Shigella (5.15%), Leuconostoc (4.60%), Proteus (3.33%), Carnobacterium (2.71%), Lactococcus (1.69%), and Enterococcus (1.63%). The overall intestinal microbiota was enriched with functions related to ATP-binding cassette (ABC) transporters, DNA repair and recombination proteins, purine metabolism, ribosome, transcription factors, pyrimidine metabolism, peptidases, and two-component system. In terms of four different gastrointestinal locations, hierarchical clustering analysis and principal coordinate analysis showed that microbial communities of the oropharynx, gizzard, small intestine, and large intestine formed four separated clusters. A total of 825 OTUs and 382 genera were detected in all four gastrointestinal locations, which were considered as the major microbes in the intestines of red-billed choughs. Coexistence of lactic acid bacteria and potential pathogens in the gut environments of red-billed choughs required further investigations.

Effects of chemical substances on the rapid cultivation of moss crusts in a phytotron from the Loess Plateau, China.

In this study, typical moss crusts, which were dominated by the species Didymodon vinealis (Brid.) Zand., were collected from the Loess Plateau and a 65-day cultivation experiment was performed to study the effects of five kinds of nutrient solutions (Knop, Murashige-Skoog (MS), Benecke, Part and Hoagland), two kinds of carbohydrates (glucose and sucrose) and three kinds of plant growth regulators (thidiazuron (TDZ), 6-benzylaminopurine (6-BA) and naphthaleneacetic acid (NAA)) on the coverage, plant density, and plant height of moss crusts. The main conclusions are as follows. (1) All Knop, MS, Benecke, Part and Hoagland nutrient solutions improved the coverage and plant density of moss crusts to different degrees and the promotional effects of the Hoagland nutrient solution were most significant. (2) Glucose and sucrose could promote the formation of moss crusts, but they inhibited the development of moss crusts at concentrations greater than 10 g/L. (3) With an increase in concentration, the effects of TDZ on the development of moss crusts changed from "enhanced" to "inhibited". Regardless of whether the concentration was high or low, 6BA had no significant effects on the growth of moss crusts, and NAA reduced the development of moss crusts. Results suggest that nutrient solutions (e.g. Hoagland), low concentration carbohydrates solutions, and some plant growth regulators (e.g. 1 mg/L TDZ) enhance the development of moss crusts in Loess Plateau under the appropriate environmental conditions.

Computational Mechanism Study on Allylic Oxidation of cis-Internal Alkenes: Insight into the Lewis Acid-Assisted Brønsted Acid (LBA) Catalysis in Heteroene Reactions.

The catalytic allylic C-H oxidation of alkenes plays an important role in the field of medicine chemistry. Recently, Tambar et al. improved this transformation via a heteroene reaction with the assistance of a Lewis acid-assisted chiral Brønsted acid (LBA) and achieved a selective allylic oxidation of inactivated cis-internal alkenes to versatile oxidation products. By means of density functional theory (DFT) calculations, we provided a detailed investigation on the mechanism of the heteroene reaction and successfully located a new catalytic process, which is able to explain the experimental observations very well. Four different reactive pathways (pathways A, B, C, and D) for the LBA-catalyzed heteroene reaction have been designed. We found pathway D, which undergoes a protonation process for the activation of enophile benzenesulfonyl sulfurimide, has the lowest overall free energy barrier. Pathway E was put forward to lead to a minor enantiomer. The theoretical enantiomeric ratio calculated via their energy difference is consistent with the experimental report. For the heteroene reaction, we proposed a new reaction mechanism, which can assist in related transformations and the design of new LBA catalysts.

Computational insight into the mechanism and origins of high selectivities in the acylation of polyamines with 5-benzoyl-5-phenyl-1,5-dihydro-4H-pyrazol-4-one.

Amide bonds have gained much attention from numerous scientists and acyl transfer is a good way to form amide bonds. The acylation mechanism of polyamines and their high selectivity in dichloromethane were investigated by the use of the density functional theory (DFT), M06-2X/6-311+G (d, p)//M06-2X/6-31G (d, p) method combined with the solvation SMD model. The calculated results suggest that the reaction process involved two steps: an acylation step and a proton-transfer step, with the former being the rate-limiting step. Meanwhile, with the substituent group effects of amines and 5-acyl-5-phenyl-1,5-dihydro-4H-pyrazol-4-one (BCPP) on the acylation step, different substituent groups of amines have little influence on the kinetic properties of the acylation step, and the para-substituent groups of the phenyl group in BCPP lead to a linear relationship according to the electronegativity of the substituents. Furthermore, regarding the rate-selectivity of amines, the rate-selectivity of primary amines is higher than that of secondary amines, and polyamines very easily take part in acylation owing to the intramolecular hydrogen bond interaction. Moreover, it is harder for the amine group which has an α-position substituent group in polyamines to take part in an acylation reaction compared to the one without an α-position substituent group. The site-selectivity of the acylation process in polyamines is determined by steric hindrance. What's more, the auxiliary analysis of the distortion/interaction analysis and the frontier molecular orbital (FMO) analysis is used to investigate the origins of the rate- and site-selectivities.