Unveiling Active Natural Products for the Therapy of Inflammatory Bowel Disease through Single-cell, Transcriptome, and Reverse Network Pharmacology [0.03%]
通过单细胞、转录组和反向网络药理学挖掘抗炎性肠病的活性天然产物
Jianping Hu,Jiaxin Zhou,Na Tian et al.
Jianping Hu et al.
Introduction: Inflammatory bowel disease (IBD) poses a major threat to human health. Current pharmacological therapies primarily manage symptoms and are often associated with adverse effects. ...
Drug-target Affinity Prediction Based on Graph Transformer and Selfattention Mechanism Kinase-specific Drug-target Affinity Prediction with Graph Transformer and Self-Attention Fusion [0.03%]
基于图变换器和自我注意机制的药物靶点亲和力预测及基于图变换器和自我注意融合的激酶特异性药物靶点亲和力预测
Shiqian Han,Jiahao Shi,Jun Wang
Shiqian Han
Introduction/objective: Traditional drug discovery methods face efficiency bottlenecks in predicting drug-target binding affinity (DTA), particularly for kinase inhibitor screening. This study proposes GTDDTA-a novel deep...
Unraveling Multi-target Mechanisms of Codonopsis pilosula in Breast Cancer: A Synergistic Approach Combining Network Pharmacology, Molecular Docking, and Machine Learning Techniques [0.03%]
运用网络药理学、分子对接和机器学习技术解码北沙参多靶点抗乳腺癌机制：协同作用方法研究
Haodong Guo,Yuting Yang,Jiajun Li et al.
Haodong Guo et al.
Introduction: Breast cancer is a leading cause of cancer-related mortality in women. Although the traditional Chinese medicine Codonopsis Pilosula (CP) is empirically used in its treatment, the underlying mechanisms of ac...
Predicting the Mechanism of Action of Bawei Chufan Soup in Treating Teen Depression through Network Pharmacology, Molecular Docking and Molecular Dynamics Simulation [0.03%]
基于网络药理学、分子对接及分子动力学模拟的八味初创汤治疗青少年抑郁的作用机制预测研究
Chengcheng Song,Wenzong Zhu,Huang Huang
Chengcheng Song
Introduction: The Bawei Chufan Soup (BWCFS) in Traditional Chinese Medicine (TCM) offers unique advantages in treating Teen Depression (TD). This study utilizes network pharmacology, molecular docking, and molecular dynam...
A Pharmacoinformatics and Molecular Dynamics Approach to the Phytochemical Screening of Ficus hispida Fruits for Prostate Cancer Therapy [0.03%]
基于药理信息学和分子动力学的Ficus hispida果实化合物筛选及其抗前列腺癌活性研究
Hasanur Rahman,Ataur Rahman,Sarwar Zahan et al.
Hasanur Rahman et al.
Introduction: Prostate cancer is one of the most prevalent malignancies and a leading cause of cancer-related deaths among men. The androgen receptor (AR) plays a pivotal role in the development and progression of prostat...
Study on the Mechanism of Action of Qi Zhu Formula in the Treatment of Metabolic-associated Fatty Liver Disease based on Network Pharmacology and Experimental Validation [0.03%]
基于网络药理学和实验验证的气株方治疗代谢相关脂肪性肝病作用机制研究
Junran Yang,Qiuyi Zhang,Zhenhua Zhou
Junran Yang
Introduction: The aim of the study was to investigate the mechanism of Qi Zhu Formula (QZF) against Metabolic-Associated Fatty Liver Disease (MAFLD) via network pharmacology and experimental validation. ...
TOP-BIOCom: A Feature Fusion-based Prediction of Protein Complexes from PPI Networks [0.03%]
基于特征融合的PPI网络蛋白复合物预测方法TOP-BIOCom
Madiha Faqir Hussain,Muhammad Hassan Jamal,Muhammad Waqas Anwar
Madiha Faqir Hussain
Introduction: Protein-Protein Interactions (PPI) are crucial for cellular functions. Computational prediction of protein complexes from PPI networks is essential, yet traditional methods relying solely on network topology...
Mechanism of Coptisine in Rotator Cuff Injury: PI3K/Akt/mTORinflammation Crosstalk Uncovered by Network Pharmacology and Experimental Validation [0.03%]
网络药理学和实验验证发现黄连素治疗肩袖损伤的机制：PI3K/AKT/mTOR炎症互作通路解锁
Jinyao Shang,Zhenyu Yuan,Yufeng Wang et al.
Jinyao Shang et al.
Introduction: This study aimed to investigate the therapeutic mechanism of coptisine in rotator cuff injury (RCI) through network pharmacology and experimental validation. This is the first study to examine the role of co...
Mutations in Penicillin G Acylase: A 4D QSAR-based Approach for Enhancing Efficacy of β-lactam Antibiotics [0.03%]
青霉素G酰基酶的突变：基于4DQSAR的方法增强β-内酰胺抗生素的功效
Roopa Lalitha,Shanthi Veerappapillai
Roopa Lalitha
Introduction: Penicillin G Acylase (PGA) plays a central role in the synthesis of β- lactam antibiotics. While certain variants have been extensively studied, their catalytic efficiency remains suboptimal for industrial ...
Identification of Potential Phytochemical Inhibitors of DNMT1 through Virtual Screening and Molecular Dynamics Simulation to Promote Diabetic Wound Healing [0.03%]
基于虚拟筛选和分子动力学模拟的DNA甲基转移酶1潜在植物化学抑制剂识别促进糖尿病伤口愈合
Kaarthik Saravanan,Reena Rajkumari Baskaran
Kaarthik Saravanan
Introduction: DNA methyltransferase 1 (DNMT1) has recently emerged as a potential therapeutic target for diabetic wound healing (DWH). Studies have shown that inhibition of DNMT1 may be valuable in accelerating DWH. ...