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...
Assessing the adsorption coefficient of diverse chemicals on polyethylene microplastics through a QSPR approach [0.03%]
基于QSAR方法评估典型有机污染物在微塑料上的吸附系数
S Vardar,M Türker Saçan
S Vardar
Research on chemical adsorption onto microplastics is increasingly important in environmental studies. However, many existing models rely on basic structural properties, LSER descriptors, or 2D descriptor pools, often lacking robust externa...
A computational-based search of natural product derived multi-target ligands for the management of Alzheimer's and Parkinson's disease using structure-based pharmacophore modelling, virtual screening, MD docking, free energy analysis, ADMET profiling and DFT studies [0.03%]
基于计算的天然产物衍生多目标配体的搜索用于阿尔茨海默病和帕金森病的管理采用结构基础药效团建模、虚拟筛选、MD对接、自由能分析、ADMET配置文件和DFT研究
N Chhabra,B W Matore,A Murmu et al.
N Chhabra et al.
Neurodegenerative disorders, including Alzheimer's disease (AD) and Parkinson's disease (PD), represent major global health concerns due to multifactorial pathology and lack of effective therapeutics. A comprehensive multi-target (MT) compu...
Thiazole pharmacophore-based discovery of novel SGLT2 inhibitors using virtual screening, molecular docking, and molecular dynamics simulation for diabetic nephropathy [0.03%]
基于噻唑药效团的糖尿病肾病SGLT2抑制剂的虚拟筛选、分子对接及分子动力学模拟研究新型化合物
V Lone,P Khona,M J Umekar et al.
V Lone et al.
Diabetic nephropathy (DN), a serious complication of chronic diabetes mellitus, remains a leading cause of end-stage renal disease (ESRD). Although therapies targeting the renin-angiotensin-aldosterone system (RAAS) exist, many patients sti...
Effects of Tween 80 on three enzymes' activity in ibuprofen degradation: an insight into molecular docking and MD simulations [0.03%]
Tween 80对布洛芬降解三个酶活性的影响：分子对接及MD模拟研究新的见解
X Yao,L Chen,H Zhang et al.
X Yao et al.
Ibuprofen (IBP) poses potential threats to human health and the environment. Lignin peroxidase (Lip), manganese peroxidase (Mnp), and laccase are considered as safe, friendly enzymes for biodegradation of IBP. However, surfactants like Twee...