Integrative network toxicology and molecular docking preliminarily explore the potential role of polystyrene microplastics in childhood obesity [0.03%]
整合网络毒理学和分子对接技术初步探讨聚苯乙烯微塑料在儿童肥胖中的潜在作用
H Xiao,Y Huang,J Du
H Xiao
Childhood obesity is a severe global epidemic, and emerging evidence suggests environmental pollutants like polystyrene microplastics (PS-MPs) may disrupt metabolic homoeostasis though mechanistic insights remain limited. This study integra...
EGFR affinity and selectivity for the phosphorylation codes of pseudo triad tyrosine (YYY) motif and its extensions in lung cancer-related substrate-inhibitor alignment: an integrated molecular simulation-QSAR modelling-in vitro assay approach [0.03%]
表皮生长因子受体对肺癌相关底物-抑制剂配列伪三联酪氨酸(YYY)基序及其扩展的磷酸化编码的亲和力和选择性：整合分子模拟-QSAR建模-体外试验方法
Z Wang,L Dong,H Liu et al.
Z Wang et al.
Human epidermal growth factor receptor (EGFR) has been approved as a well-established druggable target of lung carcinoma. The binding peptide segments of both substrate and inhibitory proteins contain a phosphorylatable tandem YY motif but ...
Amyloid unravelled: computational modelling of the TasA enzyme in stabilizing biofilms in Bacillus cereus and its inhibitory profiles using a drug repurposing approach [0.03%]
淀粉样蛋白解谜：使用药物再利用方法计算模拟TasA酶在稳定蜡状芽孢杆菌生物被膜中的作用及其抑制特征
R Abhirami,C Selvaraj,S K Singh
R Abhirami
Amyloid-like proteins (ALPs) are key components of bacterial biofilms, reinforcing the extracellular matrix and supporting cell adhesion. Biofilms contribute significantly to chronic infections, antimicrobial resistance (AMR), and persisten...
System of self-consistent models synergistic or antagonistic with correlation intensity index: a combined perusal using MAO-A inhibitors [0.03%]
自洽模型系统与相关强度指数的协同或拮抗作用：用MAO-A抑制剂联合审视的例子
Bhawna,A Kumar,V Singh et al.
Bhawna et al.
Neurodegenerative disorders are considered as one of the leading causes of disability and mortality. Monoamine oxidases play a crucial role in their management. Despite many monoamine oxidase inhibitors in the market problems like hepatotox...
Computational identification of potential PAK1 inhibitors for anti-cancer therapy: an e-pharmacophore guided virtual screening study [0.03%]
基于计算的PAK1抑制剂筛选及抗肿瘤活性评价研究——以e-药效团虚拟筛选为导向的一种新方法学探索
M Muthuvairam Subbulakshmi,H Nagarajan,S Pandi et al.
M Muthuvairam Subbulakshmi et al.
Cancer remains a major global health challenge, with approximately 18 million new cases reported annually. Existing evidence highlights the PAK1 protein as a critical regulator of cancer progression, making it a promising therapeutic target...
Towards eco-friendly and biodegradable pesticides: intelligent consensus modelling and read-across for predicting soil half-life [0.03%]
面向环保和可生物降解的农药：土壤半衰期预测的智能共识建模与跨路径分析
A Kumar,S Kar,P K Ojha
A Kumar
Pesticides are widely used in agriculture to enhance crop yield and protect against pests. However, their persistence in soil can lead to long-term environmental contamination and pose health risks to humans and other organisms through indi...
Integrated theoretical and experimental analysis of 4-amino-N-methylphthalimide: structural, spectroscopic, and anti-breast cancer potential [0.03%]
4-氨基-N-甲基苯并咪唑的研究：集成理论和实验分析结构性、光谱性和抗乳腺癌潜能性
N Karthik,S Sumathi,S Jeyavijayan et al.
N Karthik et al.
The structure of 4-Amino-N-methylphthalimide (4AMP) was investigated through spectroscopic techniques and quantum chemical calculations. Structural parameters were optimized using the DFT-B3LYP/6-311++G(d,p) method in both gas and DMSO phas...
Warfarin derivatives as free radical scavengers: a coumarin scaffold-based linear regression model with in vitro validation [0.03%]
基于香豆素支架的线性回归模型及其体外验证：作为一种自由基清除剂的-warfarin-衍生物
E Goya-Jorge,M Pedraza-Beltrán,R T Pareja-Rodríguez et al.
E Goya-Jorge et al.
Antioxidant agents that efficiently scavenge reactive oxygen species (ROS) are of great interest in medicinal chemistry for their potential to mitigate oxidative stress-related pathologies. In this work, we developed an interpretable Multip...
Search for acetylcholinesterase inhibitors by computerized screening of approved drug compounds [0.03%]
基于已批准药物的乙酰胆碱酯酶抑制剂的计算机筛选研究
T A Materova,A V Sulimov,I S Ilin et al.
T A Materova et al.
This article presents the results of computational screening of approved drug compounds to find new inhibitors of acetylcholinesterase (AChE), an enzyme that plays a key role in the regulation of neurotransmission and cognitive functions. U...
Integrated machine learning-driven QSAR modelling and systems biology approach for the identification of potential SARS-CoV-2 3CLpro inhibitors [0.03%]
基于集成机器学习驱动的QSAR建模和系统生物学方法鉴定SARS-CoV-2 3CLpro抑制剂的潜在化合物
A Manaithiya,R Bhowmik,R Ray et al.
A Manaithiya et al.
SARS-CoV-2 3C-like protease (3CLpro) is an essential viral enzyme responsible for processing viral polyproteins and is a validated target for small-molecule therapeutic intervention. This study presents an integrative cheminformatics and sy...