Article
Biochemistry & Molecular Biology
Fu-Mao Zhang, Liang Yuan, Xin-Wei Shi, Kai-Rui Feng, Xiaojing Lan, Cheng Huang, Guo-Qiang Lin, Ping Tian, Min Huang, Shuai Tang, Dingding Gao
Summary: In this study, a novel PHGDH inhibitor, compound C25, was identified with improved enzymatic inhibitory activity and potent inhibitory activity on the proliferation of cells overexpressing PHGDH. Enzyme kinetic assay confirmed that C25 inhibited PHGDH in a competitive manner with NAD(+). Molecular docking and mutagenesis experiments revealed the binding site and key interaction residues of C25 in the PHGDH catalytic site, providing structural diversity for the development of potent PHGDH inhibitors.
BIOORGANIC CHEMISTRY
(2022)
Article
Cell Biology
Yun-Yi Li, Haohua Cen, Bei-Ni Gong, Siqi Mai, Qi-Long Wang, Sisi Mou, Yingqiu Li
Summary: Phosphorylation of SENP1 at Y270 induced by TCR stimulation enhances its isopeptidase activity and specifically decreases its endopeptidase activity against pre-SUMO3, finely tuning T cell activation.
FRONTIERS IN CELL AND DEVELOPMENTAL BIOLOGY
(2022)
Article
Environmental Sciences
Dong-Hee Koh, Woo-Seon Song, Eun-young Kim
Summary: This study utilized a multi-step SAR screening model to predict PPAR gamma antagonists, combining different methodologies including read-across-like SAR, docking-simulation-interpreting SAR, and deep-learning-based SAR. These methods were effectively integrated to provide customized prediction results for users, covering both high reliability and diverse types of antagonists.
Article
Biochemistry & Molecular Biology
Lili Sun, Zixiao Wang, Zhigang Yang, XiuJuan Liu, Haiyan Dong
Summary: This study explored the structure-activity relationships of 1-amino-1H-imidazole-5-carboxamide derivatives as BTK inhibitors and investigated Traditional Chinese Medicine prescriptions for rheumatoid arthritis. A database of 4027 ingredients was established for virtual screening, and five compounds were selected for higher precision docking. The results revealed potential BTK inhibitors that interacted with key residues and provided crucial information for developing novel BTK inhibitors.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Medicinal
Tianqi Wang, Rong Zhang, Yang Liu, Zhen Fang, Hailin Zhang, Yan Fan, Shengyong Yang, Rong Xiang
Summary: This study identified a selective JMJD6 inhibitor through molecular docking and biological activity evaluation, and successfully optimized a new potent inhibitor 7p. The inhibitor showed strong inhibition against JMJD6 with good selectivity (>100 fold) against other JmjC domain-containing protein family members.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Medicinal
Huiqiang Wei, Jianghong Guo, Xiao Sun, Wenfeng Gou, Hongxin Ning, Zhennan Fang, Qiang Liu, Wenbin Hou, Yiliang Li
Summary: Inhibiting SENP1 can enhance the sensitivity of cancer cells to radiation, making it a promising target for radiosensitization. A total of 53 pentacyclic triterpene derivatives were designed and synthesized as SENP1 inhibitors, with ten derivatives showing better inhibitory activities than the original compound. Compound 36 exhibited the best radiosensitizing activity among the derivatives tested in this study.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2022)
Article
Plant Sciences
Huiqiang Wei, Jianghong Guo, Xiao Sun, Wenfeng Gou, Hongxin Ning, Haihua Shang, Qiang Liu, Wenbin Hou, Yiliang Li
Summary: Pomolic acid and tormentic acid were identified as potent SENP1 inhibitors, showing potential for reversing platinum-resistant ovarian cancer.
JOURNAL OF NATURAL PRODUCTS
(2022)
Article
Biochemistry & Molecular Biology
Michael Brand, Elias Benjamin Bommeli, Marc Rutimann, Urs Lindenmann, Rainer Riedl
Summary: SUMOylation, a reversible post-translational modification, involves covalent attachment of SUMO proteins to substrate proteins. Dysregulation of this process is linked to diseases like cancer. This study reports the discovery of a novel inhibitor for SENP1-SUMO1 interaction and validates its target. This finding is valuable for the study of SUMOylation processes and the development of treatment options.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Agriculture, Multidisciplinary
Jinxin Che, Fei Pan, Xiumei Chen, Yonghua Zhang, Nengguo Tao, Yishan Fu
Summary: This study evaluated the antifungal activities of 25 oxygenated aromatic compounds against Geotrichum citri-aurantii and revealed their structure-activity relationships. Salicylaldehyde, thymol, and o-phthalaldehyde showed strong inhibitory effects on the growth of G. citri-aurantii. QSAR analysis identified the factors influencing the antifungal activity of the compounds, providing theoretical guidance for the development of effective antifungal drugs to control sour rot in citrus.
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
(2022)
Article
Pharmacology & Pharmacy
Somayye Taghvaei, Alireza Taghvaei, Mohammad Saberi Anvar, Chun Guo, Farzaneh Sabouni, Zarrin Minuchehr
Summary: This study investigated the interaction of natural compounds with SENP1 to inhibit its activity. The results suggest that resveratrol and ZINC33916875 could be promising SENP1 inhibitory ligands.
FRONTIERS IN PHARMACOLOGY
(2023)
Article
Cell Biology
Jing Li, Ruiqin Wu, Mingo M. H. Yung, Jing Sun, Zhuqing Li, Hai Yang, Yi Zhang, Stephanie S. Liu, Annie N. Y. Cheung, Hextan Y. S. Ngan, John C. Braisted, Wei Zheng, Huiqiang Wei, Yingtang Gao, Peter Nemes, Huadong Pei, David W. Chan, Yiliang Li, Wenge Zhu
Summary: The JAK2/STAT pathway is hyperactivated in many cancers, leading to poor clinical prognosis and drug resistance. The protease SENP1 interacts with and deSUMOylates JAK2, promoting JAK2 accumulation in the cytoplasm for activation, which is critical for platinum-resistance in ovarian cancer.
CELL DEATH & DISEASE
(2021)
Article
Biochemistry & Molecular Biology
Krishna M. Chauhan, Yingxiao Chen, Yiyi Chen, Andrew T. Liu, Xiao-Xin Sun, Mu-Shui Dai
Summary: The study reveals that SENP1 is a critical p53 deSUMOylating enzyme, and its depletion induces p53 transactivation activity and synergizes with DNA damage-inducing agent etoposide to activate p53 and inhibit cancer cell growth.
JOURNAL OF CELLULAR BIOCHEMISTRY
(2021)
Article
Biochemistry & Molecular Biology
M. Darsaraee, S. Kaveh, A. Mani-Varnosfaderani, M. S. Neiband
Summary: CC chemokine receptors (CCRs) are crucial in the onset and progression of life-threatening diseases. This study aimed to establish structure-activity relationship models for CCR inhibitors using machine learning techniques. By analyzing a large dataset and calculating molecular descriptors, discriminatory features were identified for differentiating active and inactive molecules and modeling inhibitor selectivity towards different CCRs. The developed models showed good reliability and predictability, and achieved high performance in large-scale screening.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Pharmacology & Pharmacy
Jamiu Olaseni Aribisala, Saheed Sabiu
Summary: This study screened phenolics as potential therapeutics against resistant strains of Staphylococcus aureus. Molecular dynamics simulations showed that the lead phenolics had higher binding free energy at both the active and allosteric sites of PBP2a compared to amoxicillin. The results suggest that these phenolics have the potential to inhibit PBP2a, either directly or through allosteric modulation.
Article
Chemistry, Medicinal
Jin Zhang, Longbing Yang, Zhuqing Tian, Wenjing Zhao, Chaoqin Sun, Lijuan Zhu, Mingjiao Huang, Guo Guo, Guiyou Liang
Summary: An effective QSAR protocol for screening antifungal peptides was established in this study, which integrated a classification model and four activity prediction models, resulting in the identification of three outstanding peptides from over three million candidates. The screening process took only a few days, much faster than traditional experimental screenings, and proved to be useful in reducing repetitive laboratory efforts in antifungal peptide discovery.
ACS MEDICINAL CHEMISTRY LETTERS
(2022)
Article
Operations Research & Management Science
Wei Lu, Yu Jiang, Panpan Xia, Zhimin Huang
Summary: This study examines how retailer overconfidence affects the supply chain transparency for manufacturers. The results show that in the reselling model, overconfident retailers have a stronger incentive to increase supply chain transparency compared to the agency selling model. Surprisingly, even at a moderate channel substitution rate, overconfident retailers may still promote supply chain transparency, contrary to conventional wisdom. Additionally, from the perspective of entry cost, overconfident retailers are more motivated to increase transparency in the reselling model compared to normal retailers. For the agency selling model, these findings are reversed. Overall, the study sheds light on why some retailers voluntarily share information with manufacturers and highlights the potential benefits of overconfidence bias in certain situations.
ANNALS OF OPERATIONS RESEARCH
(2023)
Article
Biochemical Research Methods
Xiaokun Hong, Ningshan Li, Jiyang Lv, Yan Zhang, Jing Li, Jian Zhang, Hai-Feng Chen
Summary: In this study, a publicly accessible PTMint database was constructed, which contains complete experimental evidence of PTM regulation on PPIs in multiple organisms, covering various diseases. The establishment of this database helps in gaining insight into disease mechanisms, disease diagnosis, and drug discovery associated with PTM and PPI.
Article
Energy & Fuels
Wenbin Cai, Huiren Zhang, Zhimin Huang, Xiangyang Mo, Kang Zhang, Shun Liu
Summary: The Sulige Gas Field, a low-permeability tight gas sandstone field, has experienced a decline in natural gas production due to liquid accumulation in the wellbore caused by below-critical flow rates of the wells. Plunger lift technology, known for its simple installation and operation, low cost, and high liquid-carrying capacity, has proven to be effective in removing liquids from the wells in the Sulige Gas Field.
Article
Engineering, Chemical
Zhimin Huang, Wenbin Cai, Huiren Zhang, Xiangyang Mo
Summary: The Changbei gas field experiences severe liquid loading in gas wells, leading to a rapid decrease in production. A method was established to identify the water source and evaluate the condensate content in the gas well. Additionally, a method was developed to distinguish the start time of liquid loading and estimate its depth based on bottomhole pressure. This study provides insights into liquid loading in gas wells and lays a foundation for the development of deliquification techniques.
Article
Geosciences, Multidisciplinary
Wenbin Cai, Xiangyang Mo, Wen Li, Shun Liu, Desheng Zhou, Huiren Zhang, Zhimin Huang
Summary: This study analyzed the onsite fatigue damage and stress distribution in pumping rods in depth. Macroscopic morphology and chemical properties of fatigue damage were analyzed. The crystalline phase composition and hardness of fatigue damage were analyzed. Stress distribution was analyzed in terms of rod-body stress and connection-section stress. The study also summarized the cross-sectional characteristics of fatigue crack expansion and identified the types of fatigue fracture and influencing factors of the pumping rod. Modeling and stress analysis of the pumping rod were performed using SolidWorks and ABAQUS software. By comparing stress cloud diagrams of different thread root shapes, the factors causing fracture in the pumping rod and the locations of stress concentrations and dangerous cross-sections were determined.
FRONTIERS IN EARTH SCIENCE
(2023)
Article
Chemistry, Medicinal
Xiaoyue Ji, Xiaochen Cui, Zhengxin Li, Taeyoung Choi, Ying Wang, Wen Xiao, Yunshuo Zhao, Jinyin Zha, Jian Zhang, Hai-Feng Chen, Zhengtian Yu
Summary: Allosteric modulators are regulatory elements that bind to allosteric sites and can impact the properties of proteins. Molecular dynamics simulation has become an important complement to experimental methods in identifying allosteric sites. In this study, a precise force field called APSF was developed using deep learning and reweighting methods, and its performance was evaluated on multiple allosteric proteins. The results showed that APSF could effectively capture different types of allosteric pockets and sample multiple energy-minimum reference conformations. The efficiency of conformation sampling for APSF was also higher than the current force field ff14SB. These findings highlight the potential of APSF in identifying allosteric sites and screening allosteric drugs.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Environmental Sciences
Kai Xin, Ruhan Guo, Xiangbo Zou, Mumin Rao, Zhimin Huang, Cao Kuang, Ji Ye, Chuangting Chen, Cong Huang, Maoqiang Zhang, Weijuan Yang, Jun Cheng
Summary: To improve the CO2 biofixation efficiency of microalgae cultivated with coal-chemical flue gas, CO2 gradient domestication was used to enhance high-concentration CO2 tolerance and photoautotrophic growth of acid-tolerant Euglena gracilis. The results showed that CO2 gradient domestication significantly increased the biomass yield, RuBisCO activity, and chlorophyll content of E. gracilis. Moreover, the domesticated strain exhibited higher antioxidant enzyme activities and lower apoptotic and necrotic rates under high carbon stress. This study provides valuable guidance for CO2 fixation and adaptive evolution of E. gracilis in industrial flue gas.
SCIENCE OF THE TOTAL ENVIRONMENT
(2023)
Article
Respiratory System
Liping Huang, Shuyun Xu, Zhimin Huang, Yusheng Chen, Nengluan Xu, Baosong Xie
Summary: The accurate prediction of the development of Pneumocystis jirovecii pneumonia (PJP) in non-HIV immunocompromised patients is still unclear. Concomitant use of corticosteroids and immunosuppressant and lymphocyte counts < 0.7 x 10(9)/L are risk factors for the development of PJP in non-HIV immunocompromised patients. Metagenomic next-generation sequencing (mNGS) reveals that mixed infections, including CMV, EBV, and Candida, are common in PJP patients.
BMC PULMONARY MEDICINE
(2023)
Article
Nutrition & Dietetics
Suyan Duan, Si Chen, Fang Lu, Meng Zhou, Ling Jiang, Chen Chen, Luhan Geng, Rui Sun, Yili Xu, Zhimin Huang, Chengning Zhang, Bo Zhang, Huijuan Mao, Changying Xing, Yanggang Yuan
Summary: This study aims to clarify the association between 25(OH)D levels and disease severity and therapy response of primary membranous nephropathy (PMN). The results showed that baseline 25(OH)D levels were correlated with manifestations of nephrotic syndrome and seropositivity of anti-PLA2R Ab in PMN patients. In the follow-up cohort, a low level of 25(OH)D was demonstrated as an independent risk factor for non-remission. Therefore, 25(OH)D levels may serve as a prognostic tool to sensitively identify patients with a high probability of poor treatment response.
FRONTIERS IN NUTRITION
(2023)
Article
Energy & Fuels
Chengdong Ying, Qinhui Wang, Yunjin Yang, Zhimin Huang, Yao Zhu, Jianmeng Cen
Summary: In this study, the effects of temperature, CaO absorbent, and atmosphere on sulfur transformation in coal steam gasification were investigated. It was found that an increase in temperature enhanced the formation of organic sulfur while reducing the amount of sulfur in the absorbent. CaO promoted sulfur conversion and acted as a sulfur absorbent and removal agent. The presence of CaO also decreased the release of H2S. In addition, the sulfur conversion was influenced by the atmosphere, with steam atmosphere leading to higher H2S-S but lower absorbent-S compared to inert atmosphere.
Article
Biochemistry & Molecular Biology
Jixiao He, Xinyi Liu, Chunhao Zhu, Jinyin Zha, Qian Li, Mingzhu Zhao, Jiacheng Wei, Mingyu Li, Chengwei Wu, Junyuan Wang, Yonglai Jiao, Shaobo Ning, Jiamin Zhou, Yue Hong, Yonghui Liu, Hongxi He, Mingyang Zhang, Feiying Chen, Yanxiu Li, Xinheng He, Jing Wu, Shaoyong Lu, Kun Song, Xuefeng Lu, Jian Zhang
Summary: This article introduces the role and importance of allosteric regulation in fine-tuning macromolecular function. It also highlights the recent updates in the Allosteric Database (ASD), including potential allosteric sites, allosteric protein-protein interaction modulators, and allosteric hit-to-lead compounds. These novel features make ASD a comprehensive database, facilitating allosteric target identification, mechanistic exploration, and drug discovery.
NUCLEIC ACIDS RESEARCH
(2023)
Article
Environmental Sciences
Lingchong Feng, Zhenyi Wang, Dongwei Jia, Xiangbo Zou, Mumin Rao, Zhimin Huang, Cao Kuang, Ji Ye, Chuangting Chen, Cong Huang, Maoqiang Zhang, Jun Cheng
Summary: This study aimed to determine the optimal CO2 concentration for microalgal biomass production with industrial flue gas. By analyzing the metabolism pathways of Nannochloropsis oceanica (N. oceanica) under different nitrogen/phosphorus (N/P) nutrients and CO2 concentrations, the researchers found that the optimum CO2 concentration was 70% under 100% N/P nutrients, and 50% for N or P deficiency and 30% for both N and P deficiency. The optimal combination of CO2 concentration and N/P nutrients enhanced photosynthetic electron transfer efficiency and carbon metabolism, but inappropriate combinations led to errors in DNA replication and protein synthesis, inhibiting carbon fixation and biomass production.
SCIENCE OF THE TOTAL ENVIRONMENT
(2023)
Article
Chemistry, Multidisciplinary
Zhongmin Wang, Jing Qu, Yanxiang He, Tuzhi Xiong, Zhimin Huang, Feng Wang, M. -Sadeeq Balogun
Summary: This study successfully synthesized a Mo-based nitride/oxide electrocatalyst Ni0.2Mo0.8N/MoO2, which exhibits impressive catalytic performance towards alkaline hydrogen evolution (HER). The optimized catalyst shows an ultralow overpotential of 13 mV at a current density of 10 mA cm(-2), outperforming the corresponding oxide counterpart (NiMoO4/MoO2, 162 mV) and benchmark Pt/C catalyst (27 mV). The experimental results reveal that MoO2 enhances the H2O dissociation kinetics, while Ni0.2Mo0.8N exhibits favorable H adsorption energy, leading to accelerated HER kinetics of the Ni0.2Mo0.8N/MoO2 catalyst. This work provides important insights for the rational design of highly efficient HER electrocatalysts.
MATERIALS CHEMISTRY FRONTIERS
(2023)
Article
Chemistry, Organic
Fengkai Sun, Man Miao, Wenxue Li, Xiao-Bing Lan, Jian-Qiang Yu, Jian Zhang, Zhenyu An
Summary: An array of pyrrolo[1,2-a]quinoxaline derivatives were synthesized with moderate to good yields via the electrochemical redox reaction, involving the functionalization of C(sp(3))-H bonds and construction of C-C and C-N bonds. This atom economical reaction utilized THF as both a reactant and a solvent, with H-2 as the sole by-product.
ORGANIC & BIOMOLECULAR CHEMISTRY
(2023)
Review
Chemistry, Multidisciplinary
Jinyin Zha, Jixiao He, Chengwei Wu, Mingyang Zhang, Xinyi Liu, Jian Zhang
Summary: Traditionally, drugs have targeted only one site on the protein surface, which limits their potency and selectivity. Dualsteric modulators, with their bivalent nature, offer a solution by targeting both orthosteric and allosteric sites, allowing for a balance of potency and selectivity, and overcoming drug resistance. They can also be used for designing fluorescent tracers and studying protein conformations.
CHEMICAL SOCIETY REVIEWS
(2023)
Article
Chemistry, Medicinal
Shibin Zhao, Julian Maceren, Mia Chung, Samantha Stone, Raphael Geiben, Melissa L. Boby, Bradley S. Sherborne, Derek S. Tan
Summary: Antibiotic resistance is a major threat to public health, with Gram-negative bacteria presenting unique challenges due to their low permeability and efflux pumps. Limited understanding of the chemical rules for overcoming these barriers hinders antibacterial drug discovery. Efforts to address this issue, such as screening compound libraries and using cheminformatic analysis, have led to the design of sulfamidoadenosines with diverse substituents, showing potential utility in accumulation in Escherichia coli.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
(2024)
Article
Chemistry, Medicinal
Jichun Li, Qing Li, Shuai Xia, Jiahuang Tu, Longbo Zheng, Qian Wang, Shibo Jiang, Chao Wang
Summary: This study successfully developed a short peptide mimetic as a MERS-CoV fusion inhibitor by reproducing the key recognition features of the HR2 helix. The resulting 23-mer lipopeptide showed comparable inhibitory effect to the 36-mer HR2 peptide HR2P-M2. This has important implications for developing short peptide-based antiviral agents to treat MERS-CoV infection.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
(2024)
Article
Chemistry, Medicinal
Krista Jaunsleine, Linda Supe, Jana Spura, Sten van Beek, Anna Sandstrom, Jessica Olsen, Carina Halleskog, Tore Bengtsson, Ilga Mutule, Benjamin Pelcman
Summary: Beta(2)-adrenergic receptor agonists can stimulate glucose uptake by skeletal muscle cells and are therefore potential treatments for type 2 diabetes. The chirality of compounds has a significant impact on the activity of these agonists. This study found that certain synthesized compounds showed higher glucose uptake activity. These findings provide important information for the design of novel beta(2)AR agonists for T2D treatment.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
(2024)
Article
Chemistry, Medicinal
Xin Xu, Jia Chen, Guan Wang, Xiaojuan Zhang, Qiang Li, Xiaobo Zhou, Fengying Guo, Min Li
Summary: The study focuses on EZH2, a promising therapeutic target for various types of cancers. Researchers designed and synthesized a series of novel derivatives aiming to enhance the EZH2 inhibition activity. Among them, compound 28 displayed potent EZH2 inhibition activity and showed high anti-proliferative effects in lymphoma cell lines and xenograft mouse models. The study suggests that compound 28 has potential as a therapeutic candidate for EZH2-associated cancers.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
(2024)
Article
Chemistry, Medicinal
Wei Zhang, Wei Liu, Ya-Dong Zhao, Li-Zi Xing, Ji Xu, Rui-Jun Li, Yun-Xiao Zhang
Summary: This study developed a series of aromatic amide derivatives based on Rhein and investigated their inhibitory activity against alpha-Syn aggregation. Two of these compounds showed promising potential in treating Parkinson's disease by stabilizing alpha-Syn's conformation and disassembling alpha-Syn oligomers and fibrils.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
(2024)
Article
Chemistry, Medicinal
Mani Sharma, S. S. S. S. Sudha Ambadipudi, Neeraj Kumar Chouhan, V. Lakshma Nayak, Srihari Pabbaraja, Sai Balaji Andugulapati, Ramakrishna Sistla
Summary: Therapeutically active lipids in drug delivery systems can enhance the safety and efficacy of treatment. The liposome formulation created using synthesized biologically active lipids showed additive anti-cancer effects and reduced tumorigenic potential.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
(2024)
