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...
Thiazolidinsone derivatives bearing sulfonamide group as potential antimicrobial agents: biological and in silico evaluation [0.03%]
含磺酰胺基的硫唑衍生物作为潜在抗菌剂的体内和体外评价研究
M Fesatidou,A Petrou,A Geronikaki et al.
M Fesatidou et al.
Infectious diseases remain a significant public health threat with global socio-economic impacts. The increasing resistance to current antimicrobial therapies highlights the urgent need for new treatments with novel mechanisms of action. Th...
Interpretable QSAR modelling for immunotoxicity prediction using enhanced fingerprint and SHAP-based feature selection [0.03%]
基于增强指纹和SHAP特征选择的免疫毒性预测解释型QSAR建模
D R Shin,I H Song,S K Lee
D R Shin
Accurate prediction of immunotoxic effects is essential for chemical safety evaluation and drug development. However, existing methodologies are limited by the scarcity of in vitro data and the inherent complexity of immune responses. This ...
Targeting drug-resistant cancers: in silico repurposing of the cholesterol-lowering drug Ezetimibe for selective inhibition of aldo-keto reductase 1B10 (AKR1B10) [0.03%]
针对耐药性癌症的药物再定位：胆固醇降低药物依折麦布的计算机辅助重定位及其对醛酮还原酶1B10（AKR1B10）的选择性抑制作用研究
H J Alkhalaf,J Abdulrazzak Al Shehadeh,M K Alshjai et al.
H J Alkhalaf et al.
One of the major challenges in cancer treatment is drug resistance, often driven by overexpression of detoxifying enzymes such as aldo-keto reductase family 1 member B10 (AKR1B10). Highly expressed in several cancers, AKR1B10 contributes to...
Computational modelling of detected persistent organic pollutants in adriatic pelagic fish: molecular and toxicokinetic perspectives for human health risk assessment [0.03%]
基于 Adriatic 平流层鱼类中检测出的持久性有机污染物的计算模型：分子及毒物动力学视角下的人类健康风险评估
D Obradović,S H Romanić,B Mustać et al.
D Obradović et al.
In this study, an integrative computational approach combining molecular descriptors, genetic algorithm - multiple linear regression (GA-MLR), and toxicokinetic simulations was employed to characterize the preliminary profile of Persistent ...
Network-based clustering and statistical evaluation to elucidate structure-activity relationships of EZH2 inhibitors [0.03%]
基于网络的聚类和统计评估阐明EZH2抑制剂的构效关系
Danishuddin,M A Haque,G Madhukar et al.
Danishuddin et al.
Enhancer of Zeste Homolog 2 (EZH2) inhibitors have demonstrated selective efficacy, but their broader therapeutic potential remains limited, highlighting the need to clarify the structural basis of their activity. The central aim of our stu...