Helicobacter pylori SlyD stabilizes TPT1 via hnRNPK and enhances OCT1-mediated CDX2 transcriptional activation to drive gastric intestinal metaplasia by Shuwen Zheng, Yingying Wang, Chuxuan Ni, Rui Guo, Xunan Qiu, Jijun Chen, Lu Wang, Xiaohu Sun, Moye Chen, Yunen Liu, Yuan Yuan, Yuehua Gong

“…Additionally, molecular docking was utilized to predict TPT1 inhibitors. Immunohistochemistry staining was conducted to validate hnRNPK, TPT1, OCT1, and CDX2 expression in gastric tissue samples from both human and Mongolian gerbils. …”
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Artificial intelligence-enabled discovery of a RIPK3 inhibitor with neuroprotective effects in an acute glaucoma mouse model by Xing Tu, Zixing Zou, Jiahui Li, Simiao Zeng, Zhengchao Luo, Gen Li, Yuanxu Gao, Kang Zhang, Jing Ni

“…Subsequently, these target candidates were validated using molecular simulations (molecular docking, absorption, distribution, metabolism, excretion, and toxicity [ADMET] prediction, and molecular dynamics simulations) and biological experiments (Western blotting and fluorescence staining) in vitro and in vivo. …”
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Hybridization-based discovery of novel quinazoline-2-indolinone derivatives as potent and selective PI3Kα inhibitors by Changqun Liu, Yuening Cao, Yi Zuo, Chaozheng Zhang, Senmiao Ren, Xin Zhang, Chuanqi Wang, Yingjie Zeng, Jie Ling, Yilan Liu, Zixian Chen, Xiujun Cao, Zhengzhi Wu, Chuantao Zhang, Jun Lu

“…Methods: 26 quinazoline-2-indolinone derivatives were obtained by molecular hybridization, and their structure–activity relationship was analyzed by MTT, in vitro kinase activity and molecular docking. The biological evaluation of compound 8 was performed by transwell, flow cytometry, laser scanning confocal microscopy, Western blot, CTESA and immunohistochemistry. …”
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Exploration of urease-aided calcium carbonate mineralization by enzyme analyses of Neobacillus mesonae strain NS-6 by Zhiwei Ma, Mengyao Chen, Juncheng Lu, Shichuang Liu, Yanling Ma

“…Homology modeling and molecular docking were employed to construct the three-dimensional structure of urease and seek the key residues involved in nickel binding process, and virtual mutation technology was adopted to inform three key residues coordinated with nickel ions and urea, His249, His275, and Asp363. …”
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Immune regulatory genes impact the hot/cold tumor microenvironment, affecting cancer treatment and patient outcomes by Mengmeng Sang, Jia Ge, Juan Ge, Juan Ge, Gu Tang, Qiwen Wang, Jiarun Wu, Liming Mao, Liming Mao, Xiaoling Ding, Xiaorong Zhou

“…Furthermore, drug sensitivity and molecular docking analyses were performed to identify potential drug candidates capable of transforming cold tumors into hot tumors. …”
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Amantadine modulates novel macrophage phenotypes to enhance neural repair following spinal cord injury by Shijie Yang, Beibei Yu, Qing Zhang, Yongfeng Zhang, Longhui Fu, Bisheng Zhou, Haining Wu, Jianzhong Li, Shouping Gong

“…Given the importance of these pathways in the injury response, we utilized molecular docking to hypothesize that amantadine might modulate this process. …”
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Application of Computer Simulation in Exploring the Effects of <italic>Achyranthis Bidentatae Radix</italic> on Simultaneously Treating Wei Syndrome and Bi Syndrome of Osteoarthrit... by Chunsong ZHENG, Hongzhi YE, Jinxia YE, Changlong FU

“…The platforms of molecular docking and biological network were used to study the interactions between the Niuxi compounds and above targets, and Niuxi compound-target networks related to the treatment of Wei syndrome and Bi syndrome were constructed to analyze the pharmacodynamic material basis, action targets and modes of Niuxi in the therapy of OA.Results:①Comparison of the chemical space distributions between molecular datasets of Niuxi and drugs indicated that the chemical space distributions of the former were more diverse than those of the latter, and the former were the same, or close to the latter with the treatment of Wei syndrome at the back of chemical space, while the former were the same, or close to the latter with the treatment of Bi syndrome at the bottom back corner of chemical space. …”
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Potential Interaction of Pinocembrin with Drug Transporters and Hepatic Drug-Metabolizing Enzymes by Sirima Sangkapat, Rattiporn Boonnop, Jeerawat Pimta, Napason Chabang, Bodee Nutho, Promsuk Jutabha, Sunhapas Soodvilai

“…Based on the kinetic study and molecular docking, pinocembrin inhibited OAT1 and OAT3 via a competitive inhibition. …”
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Exploring the mechanism of rosmarinic acid in the treatment of lung adenocarcinoma based on bioinformatics methods and experimental validation by Chaowang Zhou, Ruqian Zhong, Lei Zhang, Renyi Yang, Yuxin Luo, Huijun Lei, Liang Li, Jianzhong Cao, Zhiying Yuan, Xiaoning Tan, Mengzhou Xie, Haoyu Qu, Zuomei He

“…Secondly, GO and KEGG enrichment analysis of RDEGs were performed, and protein–protein interaction networks (PPIs) were constructed to identify and visualize hub RDEGs. Then, molecular docking between hub RDEGs and RosA was performed, and further evaluation was carried out by using bioinformatics for the predictive value of the hub RDEGs. …”
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Wu-Mei-Wan enhances brown adipose tissue function and white adipose browning in obese mice via upregulation of HSF1 by Shen Chen, Kexin Nie, Hongzhan Wang, Yang Gao, Xinyue Jiang, Hao Su, Zhi Wang, Yueheng Tang, Fuer Lu, Hui Dong, Jingbin Li

“…HSF1 expression was inhibited to confirm its role. Molecular docking studied interactions between WMW and HSF1. …”
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Cinnamic acid alleviates endothelial dysfunction and oxidative stress by targeting PPARδ in obesity and diabetes by Yizhen Bai, Dechao Tan, Qiaowen Deng, Lingchao Miao, Yuehan Wang, Yan Zhou, Yifan Yang, Shengpeng Wang, Chi Teng Vong, Wai San Cheang

“…Importantly, PPARδ antagonist GSK0660 abolished the vasoprotective effects of CA. Molecular docking analysis suggested a high likelihood of mutual binding between CA and PPARδ. …”
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Rnd3 protects against doxorubicin-induced cardiotoxicity through inhibition of PANoptosis in a Rock1/Drp1/mitochondrial fission-dependent manner by Wen Ge, Xiaohua Zhang, Jie Lin, Yangyang Wang, Xiao Zhang, Yu Duan, Xinchun Dai, Jiye Zhang, Yan Zhang, Mengyuan Jiang, Huanhuan Qiang, Zhijing Zhao, Xuebin Zhang, Dongdong Sun

“…The molecular mechanism was explored through RNA sequencing, immunofluorescence staining, co-immunoprecipitation assay, and protein-protein docking. Dox administration induced significant mitochondrial injury and cardiac dysfunction, which was ameliorated by Rnd3 overexpression. …”
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Fermented sugarcane juice-derived probiotic Levilactobacillus brevis RAMULAB54 enhances lipid metabolism and glucose homeostasis through PPAR-γ activation by V. B. Chandana Kumari, Ramith Ramu, Sujay S. Huligere, Shashank M. Patil, Shivasharanappa Nayakvadi, Sharath Bijoor, Uma Venkateswaran Manjappara, Mohammad Z. Ahmed, Ling Shing Wong

“…Organic acid interactions with PPAR-γ were evaluated via molecular docking, while cytotoxicity and adipocyte differentiation in 3T3-L1 cells were tested using MTT assays, Oil Red O staining, triglyceride quantification, and qRT-PCR. …”
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Unveiling and validating biomarkers related to the IL-10 family in chronic sinusitis with nasal polyps: insights from transcriptomics and single-cell RNA sequencing analysis by Xinghong Liu, Yi Peng, Ling Guo, Weilan Xiong, Weijiang Liao, Jiangang Fan

“…The ceRNA network comprised nine nodes and eleven edges, with only FGFBP1 exhibiting a complete lncRNA-miRNA-mRNA interaction.DiscussionThis study identifies several novel biomarkers and their associated drugs for CRSwNP therapy, as well as potential therapeutic targets, such as spiperone and arnenous acid, identified through molecular docking. Ultimately, this work underscores the identification of four IL-10 family-related biomarkers, providing a theoretical foundation for future clinical research in CRSwNP.…”
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Shengxue Busui Decoction activates the PI3K/Akt and VEGF pathways, enhancing vascular function and inhibiting osteocyte apoptosis to combat steroid-induced femoral head necrosis by Manting Liu, Jiexiang Ye, Runtian Wu, Dongqiang Luo, Tao Huang, Dandan Dai, Kexin Wang, Yanping Du, Junwen Ou

“…Cytoscape and machine learning (SVM) were used for target prediction and molecular docking validation. A dexamethasone (Dex)-induced SONFH rat model was established, and SBD was administered for 60 days. …”
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Le port antique de Chelles (Seine-et-Marne) : une course après la rivière by Yann Le Jeune, Corinne Charamond, Christian Charamond

“…-Phase 2, around 25 BC: a half-box wharf –with 17 planks supported by 14 oak posts– and an angle abutting the riverbank, allows this sector of the town at this time to be assigned the role of a real port allowing for the docking of merchant ships. -Phase 3, around 17 AD: a doubling of the previous wharf, more modest and less robust, was built 2 m towards the river in an attempt to thwart its siltation. …”
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Suberosin attenuates rheumatoid arthritis by repolarizing macrophages and inhibiting synovitis via the JAK/STAT signaling pathway by Huan Liu, Qianwei Li, Yuehong Chen, Min Dong, Hongjiang Liu, Jiaqian Zhang, Leiyi Yang, Geng Yin, Qibing Xie

“…Network pharmacology and molecular docking analyses were used to predict the anti-arthritic targets of SBR. …”
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Visual analysis of research hotspots and trends in traditional Chinese medicine for depression in the 21st century: A bibliometric study based on citespace and VOSviewer by Chengcheng Song, Kelong Chen, Yongxi Jin, Ling Chen, Zuxiu Huang

“…Conversely, network Pparmacology and Molecular Docking arose as key buzzwords starting in 2020. Conclusions: This study comprehensively analysed and summarised the research hotspots and trends in this field of research in the 21st century from a bibliometric perspective, further generating a series of visual graphs to help researchers understand the current research status, potential collaborators, collaborating institutions, and potential future research hotspots in this field.…”
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Cost savings of reducing opioid prescribing for the treatment of people with low back pain in general practice: a modelling studyResearch in context by Anagha Killedar, Romi Haas, Alexandra Gorelik, Sean Docking, Rachelle Buchbinder, Chris G. Maher, Chung-Wei Christine Lin, Alison Hayes

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Antibacterial Potential of Honeybee Venom and <i>Monascus purpureus</i> Extracellular Metabolites Against Multidrug-Resistant Pathogenic Bacteria by Islam I. Teiba, Yasser S. A. Mazrou, Abeer H. Makhlouf, Yasser Nehela, Abdallah E. Mohamed, Ahmed M. Abbas, Islam Mamdouh, Emad H. El-Bilawy

“…Further multi-ligand docking-based virtual screening studies are required to identify the most promising detected metabolite(s) within both BV and RD extracts.…”
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