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...
Synthesis, docking, 4D-QSAR and dynamics simulation of sorbamide derivatives as EGFR inhibitors [0.03%]
用于表皮生长因子受体抑制剂的sorbamides衍生物的合成、对接、4D-QSAR及动态模拟研究
Z H Hu,T S Zhao,G G Tu
Z H Hu
The epidermal growth factor receptor (EGFR), a validated therapeutic target in oncology, demonstrates overexpression across multiple neoplastic cell types and plays a critical role in tumorigenesis. This investigation reports the strategic ...
Unravelling the molecular recognition mechanism between odorants and PBP1 in Loxostege sticticalis by homology modelling, molecular docking, and MD simulation [0.03%]
基于同源建模、分子对接及分子动力学模拟的烟须天蛾气味受体PBP1与气味分子识别机制研究
L Chen,H Zhang,B Zhao et al.
L Chen et al.
Pheromone-binding proteins (PBPs) help insects communicate effectively and regulate social behaviour by binding and transporting odorants. However, the precise atomic-level interactions of PBP1 in Loxostege sticticalis (LstiPBP1) with odora...
Multi-epitope vaccine construct against Staphylococcus aureus: insights from immunoinformatics and molecular dynamics simulations [0.03%]
针对金黄色葡萄球菌的多抗原疫苗构建：基于免疫信息学和分子动力学模拟的观点
K Nachammai,P Sangavi,K Abishek et al.
K Nachammai et al.
The persistent challenge posed by multi-drug resistant Staphylococcus aureus infections worldwide necessitates new solutions. We describe the creation of a multi-epitope vaccine aimed at offering cross-strain immunity. Antigens α-haemolysi...
Unravelling phosphorylation-induced impacts on inhibitor-CDK2 through multiple independent molecular dynamics simulations and deep learning [0.03%]
基于独立分子动力学模拟和深度学习解析磷酸化对抑制剂-CDK2影响机制研究
W Zhang,G Xu,X Li et al.
W Zhang et al.
Phosphorylation plays an important role in the activity of CDK2 and inhibitor binding, but the corresponding molecular mechanism is still insufficiently known. To address this gap, the current study innovatively integrates molecular dynamic...
Harnessing the potential of phytochemicals to design anti-filarial molecules targeting the MurE enzyme of Brugia malayi: a hierarchical virtual screening and molecular dynamics simulation study [0.03%]
基于分层虚拟筛选和分子动力学模拟的植物化学反丝虫候选药物的设计及对马来布鲁线虫靶点酶MurE的作用研究
D Prabhu,M Sureshan,S Rajamanikandan et al.
D Prabhu et al.
Brugia malayi, a causative agent of lymphatic filariasis, relies on its endosymbiont Wolbachia for survival. MurE ligase, a key enzyme in Wolbachia peptidoglycan biosynthesis, serves as a promising drug target for anti-filarial therapy. In ...