Publications by authors named "Liquan Yang"

Overexpression of PTN (Pleiotrophin) in breast cancer cells stimulates breast cell proliferation and anti-apoptosis via the FAK/Src signaling pathway.1,2,4,5-Benzenetetramine tetrahydrochloride (CHClN) known as Y15 is an inhibitor that specifically blocks phosphorylation of Y397-FAK and total FAK phosphorylation. The exogenous PTN protein was induced to be expressed by a prokaryotic expression strain.

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Identifying the catalytic regioselectivity of enzymes remains a challenge. Compared to experimental trial-and-error approaches, computational methods like molecular dynamics simulations provide valuable insights into enzyme characteristics. However, the massive data generated by these simulations hinder the extraction of knowledge about enzyme catalytic mechanisms without adequate modeling techniques.

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Brain-specific angiogenesis inhibitor 1 (BAI1) belongs to the adhesion G-protein-coupled receptors, which exhibit large multi-domain extracellular N termini that mediate cell-cell and cell-matrix interactions. To explore the existence of BAI1 isoforms, we queried genomic datasets for markers of active chromatin and new transcript variants in the ADGRB1 (adhesion G-protein-coupled receptor B1) gene. Two major types of mRNAs were identified in human/mouse brain, those with a start codon in exon 2 encoding a full-length protein of a predicted size of 173.

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HIV envelope protein gp120 is considered a primary molecular determinant of viral neutralization phenotype due to its critical role in viral entry and immune evasion. The intrinsically disordered regions (IDRs) in gp120 are responsible for their extensive sequence variations and significant structural rearrangements. Despite HIV neutralization phenotype and sequence/structural information of gp120 have been experimentally characterized, there remains a gap in our understanding of the correlation between the viral phenotype and IDRs in gp120.

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This study aimed to develop a longitudinal ultrasonic-assisted milling system to investigate the machinability of titanium (Ti) Alloy Ti-6Al-4V (TC4). Aiming at reduced milling force and enhanced surface quality, ultrasonic-assisted milling was investigated taking into account the following processing parameters: spindle speed (cutting rate) , feed per tooth , milling depth , and ultrasonic amplitude . A comparison was made with conventional milling.

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Article Synopsis
  • A novel xylanase gene (xyngmqa) was discovered from hot spring metagenomic data in China, showing high similarity to an enzyme from Thermotoga caldifontis.
  • The gene was successfully cloned and expressed in E. coli, demonstrating optimal enzyme activity at high temperatures (90 °C) and low pH (4.6), with stability at 80 °C for 2 hours.
  • Hydrolytic products from the enzyme include xylooligosaccharides, indicating its potential use in biofuel and prebiotic production from plant biomass.
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Phytoremediation can help remediate potential toxic elements (PTE) in soil. Microorganisms and soil amendments are effective means to improve the efficiency of phytoremediation. This study selected three microorganisms that may promote phytoremediation, including bacteria (), fungi (), and arbuscular-mycorrhizal fungi (AMF, ).

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Thermophilic xylanases from hot-spring microorganisms play potential biological and industrial applications for renewable and sustainable social development. However, high-temperature adaptation mechanisms of these thermophilic xylanases remain elusive at the molecular and evolutionary levels. Here, two recently reported xylanases, named XynDRTY1 and XynM1, from hot springs were subjected to molecular dynamics (MD) simulations at a series of temperature gradients and comparatively analyzed in comparison with the evolutionary background of the xylanase family.

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This study conducted longitudinal ultrasonic-assisted milling (UAM) tests and optimized a combination of milling technological parameters to achieve high-quality machining of TC18 titanium alloy. The motion paths of the cutter under the coupled superposition states of longitudinal ultrasonic vibration and end milling were analyzed. Based on the orthogonal test, the cutting forces, cutting temperatures, residual stresses, and surface topographical patterns of TC18 specimens under different UAM conditions (cutting speeds, feeds per tooth, cutting depths, and ultrasonic vibration amplitudes) were examined.

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  • Different HIV-1 strains exhibit varying levels of antibody neutralization, which are linked to their CD4-dependencies, but the reasons behind these differences are not yet fully understood.
  • Researchers created structural models of two strains, JR-FL (CD4-dependent, neutralization-resistant) and R2 (CD4-independent, neutralization-sensitive), and used molecular dynamics simulations to analyze their behaviors.
  • The study found that the R2 strain has a more flexible structure that allows it to adopt an open conformation, making it more vulnerable to neutralizing antibodies compared to the more rigid JR-FL strain, illuminating the molecular mechanisms behind HIV-1 immune evasion.
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Additive manufacturing technology has been widely used in aviation, aerospace, automobiles and other fields due to the fact that near-net-shaped components with unprecedented geometric freedom can be fabricated. Additively manufactured aluminum alloy has received a lot of attention, due to its excellent material properties. However, the finished surface of additively manufactured aluminum alloy with nanoscale surface roughness is quite challenging and rarely addressed.

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  • The study investigates how the binding strength of the SARS-CoV-2 spike protein's receptor binding domain (RBD) to human ACE2 changes among four Omicron subvariants compared to the wild type.
  • Molecular dynamics simulations show that the RBDs of Omicron subvariants display increased structural fluctuations and different binding affinities due to variations in electrostatic interactions.
  • Key findings reveal that specific mutations, particularly Q493R, significantly enhance binding affinity, while the absence of this mutation in BA.4/5 leads to the weakest interaction with ACE2.
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Background: Previous studies have suggested an important role for N6-methyladenosine (m6A) modification in the proliferation of glioma cells. N6, 2'-O-dimethyladenosine (m6Am) is another methylated form affecting the fate and function of most RNA. PCIF1 has recently been identified as the sole m6Am methyltransferase in mammalian mRNA.

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Human immunodeficiency virus (HIV) exploits the sequence variation and structural dynamics of the envelope glycoprotein gp120 to evade the immune attack of neutralization antibodies, contributing to various HIV neutralization phenotypes. Although the HIV neutralization phenotype has been experimentally characterized, the roles of rapid sequence variability and significant structural dynamics of gp120 are not well understood. Here, 45 prefusion gp120 from different HIV strains belong to three tiers of sensitive, moderate, and resistant neutralization phenotype are structurally modeled by homology modeling and then investigated by molecular dynamics (MD) simulations and graph machine learning (ML).

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Drug resistance is a major problem in cancer therapy with cisplatin. It has not been reported that pleiotrophin, which is anti-apoptotic in some cancer cells, is associated with cisplatin resistance. Pleiotrophin was exogenously expressed in 293 cells.

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AB38b is a novel biphenyl diester derivative synthesized in our laboratory, and it has been shown to improve the pathology of nephropathy and encephalopathy in diabetic mice. Glioblastoma (GBM) is the most lethal brain tumor, without effective drugs to date. The present study aims at investigating the role of AB38b in GBM growth and revealing the underlying molecular mechanisms.

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An environmentally friendly electrochemical approach for iodoamination of various indole derivatives with a series of unactivated amines, amino acid derivatives, and benzotriazoles (more than 80 examples) has been developed. This strategy was further applied in late-stage functionalization of natural products and pharmaceuticals and gram-scale synthesis and radiosynthesis of I-labeled compounds. Fundamental insights into the mechanism of the reaction based on control experiments, density functional theory calculation, and cyclic voltammetry are provided.

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The HIV envelope glycoprotein gp120 has evolved two distinct conformational states to balance viral infection and immune escape. One is a closed state resistant to most neutralization antibodies, and the other is an open state responsible for the binding of the receptor and coreceptors. Although the structures of gp120 in these two conformational states have been determined, a detailed molecular mechanism involving intrinsic dynamics and conformational transition is still elusive.

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A β-glucosidase gene (bsbgl1a) from Bacillus sp. CGMCC 1.16541 was expressed in Escherichia coli BL21 and subsequently characterized.

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In high-temperature environments, thermophilic proteins must possess enhanced thermal stability in order to maintain their normal biological functions. However, the physicochemical basis of the structural stability of thermophilic proteins at high temperatures remains elusive. In this study, we performed comparative molecular dynamics simulations on thermophilic serine protease (THM) and its homologous mesophilic counterpart (PRK).

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A novel severe acute respiratory syndrome human coronavirus (SARS HCoV) was identified from respiratory illness patients (named SARS-CoV-2 by ICTV) in December 2019 and has recently emerged as a serious threat to world public health. However, no approved drugs have been found to effectively inhibit the virus. Since it has been reported that HIV protease inhibitors can be used as anti-SARS drugs by targeting SARS-CoV-1 3CLpro, we chose six approved anti-HIV drugs and investigated their binding interactions with 3CLpro to evaluate their potential to become clinical drugs for the new coronavirus pneumonia (COVID-19) caused by SARS-CoV-2 infection.

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As the only exposed viral protein at the membrane surface of HIV, envelope glycoprotein gp120 is responsible for recognizing host cells and mediating virus-cell membrane fusion. Available structures of gp120 indicate that it exhibits two distinct conformational states, called closed and open states. Although experimental data demonstrates that CD4 binding stabilizes open state of gp120, detailed structural dynamics and kinetics of gp120 during this process remain elusive.

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Reported herein is an effective strategy for oxidative cross-coupling of indoles with various aldehydes. The strategy is based on a two-step transformation via a well-known Mannich-type reaction and a C-N bond cleavage for carbonyl introduction. The key step-the C-N bond cleavage of the Mannich product-was enabled by electrochemistry.

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