Exploring the Potential Mechanisms of Danshen for the Treatment of Ulcerative Colitis based on Serum Pharmacochemistry, Gene Expression Profiling, and Network Pharmacology: Regulation of Cell Apoptosis and Inflammatory Response [0.03%]
基于药血化学、基因表达谱和网络药理学探究丹参治疗溃疡性结肠炎的潜在机制：调控细胞凋亡及炎症反应
Run-Xiang Zhai,Meng-Yu Wang,Hai-Tao Du et al.
Run-Xiang Zhai et al.
Background: As a traditional Chinese medicine, Danshen shows potential efficacy for treating ulcerative colitis (UC). However, the bioactive components and mode of action were unclear. ...
Decoding the Knacks of Ellagitannin Lead Compounds to Treat Nonalcoholic Fatty Liver Disease using Computer-aided Drug Designing [0.03%]
基于计算机辅助药物设计解开 ellagitannin 类化合物治疗非酒精性脂肪肝疾病的本领技巧
Hina Shahid,Muhammad Ibrahim,Wadi B Alonazi et al.
Hina Shahid et al.
Background: The prevalence of nonalcoholic fatty liver disease (NAFLD) is increasing globally, impacting individuals in Western nations and rapid growing in Asian countries due to sedentary lifestyles; thus, NAFLD has eme...
Design, In silico Screening, Synthesis, Characterisation and DFT-based Electronic Properties of Dihydropyridine-based Molecule as L-type Calcium Channel Blocker [0.03%]
二氢吡啶类L型钙通道阻滞剂的设计、计算机虚拟筛选、合成、表征及其基于DFT的电子性质研究
Sujoy Karmakar,Hriday Kumar Basak,Uttam Paswan et al.
Sujoy Karmakar et al.
Background: People of all nationalities and social classes are now affected by the growing issue of hypertension. Over time, there has been a consistent rise in the fatality rate. A range of therapeutic compounds, on the ...
Mechanism of Polygala-Acorus in Treating Autism Spectrum Disorder Based on Network Pharmacology and Molecular Docking [0.03%]
基于网络药理学和分子对接的总苞蓬-石菖蒲治疗自闭症谱系障碍的作用机制研究
Haozhi Chen,Changlin Zhou,Wen Li et al.
Haozhi Chen et al.
Background: Recent epidemic survey data have revealed a globally increasing prevalence of autism spectrum disorders (ASDs). Currently, while Western medicine mostly uses a combination of comprehensive intervention and reh...
In silico Discovery of Leptukalins, The New Potassium Channel Blockers from the Iranian Scorpion, Hemiscorpius Lepturus [0.03%]
来自伊朗漏斗尾蠊蝎中的钾离子通道阻滞剂Leptukalins的计算机辅助研究与发现
Maryam Khalili-Salmasi,Ahmad Nazarian,Amir Amirkhani et al.
Maryam Khalili-Salmasi et al.
Background: Blocking Kv 1.2 and Kv 1.3 potassium channels using scorpion venom- derived toxins holds potential therapeutic value. These channels are implicated in autoimmune diseases such as neurodegenerative diseases, mu...
Felipe Santiago-Gonzalez,Jose L Martinez-Rodriguez,Carlos García-Perez et al.
Felipe Santiago-Gonzalez et al.
Introduction: Computational methods are crucial for efficient and cost-effective drug toxicity prediction. Unfortunately, the data used for prediction is often imbalanced, resulting in biased models that favor the majorit...
Computational Exploration of Isatin Derivatives for InhA Inhibition in Tuberculosis: Molecular Docking, MD Simulations and ADMET Insights [0.03%]
基于分子对接、MD模拟及ADMET视野的异咯酸衍生物抑制结核病InhA的计算研究
Vaishali Pavalbhai Patel,Rati Kailash Prasad Tripathi,Abhay Dharamsi
Vaishali Pavalbhai Patel
Background: Anti-tubercular drug discovery is a critical research area aimed at addressing the global health burden imposed by Mycobacterium tuberculosis. Nowadays, computational techniques have increased the likelihood o...
Mechanisms Underlying the Protective Effects of Obeticholic Acid-Activated FXR in Valproic Acid-Induced Hepatotoxicity via Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulations [0.03%]
网络药理学、分子对接和分子动力学模拟下奥贝胆酸激活FXR抗丙戊酸钠致肝毒性的机制研究
Ya&#x;nan Chen,Jingkai Zhou,Shansen Xu et al.
Ya&#x;nan Chen et al.
Background: Valproic acid (VPA)-induced hepatotoxicity is among the most common and severe adverse drug reactions, limiting its clinical application. Recent studies have suggested that activating the farnesoid X receptor ...
Antidepressant Properties of a Four-compound Cocktail Identified from Si-Ni-San by HIF-1 Pathway Modulation [0.03%]
基于HIF-1信号途径探讨四味散抑制抑郁样行为的活性成分及其作用机制研究
Na An,Dongxing Zhang,Jile Xin et al.
Na An et al.
Background: Si-Ni-San (SNS) is the formula prescription of Traditional Chinese Medicine (TCM) with anti-depression properties, but its underlying mechanisms remain unclear. ...
3D-QSAR, Pharmacophore Modeling, ADMET, and DFT Studies of Halogenated Conjugated Dienones as Potent MAO-B Inhibitors [0.03%]
卤代共轭二烯酮类单胺氧化酶B抑制剂的三维定量结构活性关系，药效团模型，ADMET及密度泛函研究
Githa Elizabeth Mathew,Chonny Herrera-Acevedo,Marcus Tullius Scotti et al.
Githa Elizabeth Mathew et al.
Introduction: It has been reported that the extension of conjugation in chalcone scaffolds considerably enhanced the potency, selectivity, reversibility, and competitive mode of MAO-B inhibition. In this study, using the ...