Antiepileptic potential of Jatropha integerrima Jacq. extracts: an exploratory study integrating in vivo seizure models and computational analysis [0.03%]
Jatropha integerrima Jacq.提取物的抗癫痫潜力：结合体内惊厥模型和计算分析的探索性研究
S Fatima,F Nasir,A Ahmed
S Fatima
Epilepsy is a chronic neurological disorder characterized by recurrent seizures resulting from abnormal neuronal excitability and ion channel dysfunction. This study explored the antiepileptic potential of Jatropha integerrima using integra...
J G Hernández-Lima,I Mercado-Sánchez,R Chávez-Rocha et al.
J G Hernández-Lima et al.
Tuberculosis affects 10 million people around the world, for this reason, the development of new drugs against M. tuberculosis (Mtb) is an urgent issue. Enoyl ACP reductase (InhA) is a relevant biological target because it's the role in the...
Decoding structural fingerprints to elucidate the mechanism of action of anti-apoptotic protein Mcl-1 [0.03%]
解码结构指纹揭示抗凋亡蛋白Mcl-1的作用机制
S Goswami,R Tarafdar,P Manna et al.
S Goswami et al.
Overexpression of myeloid cell leukaemia-1 (Mcl-1) is commonly observed in numerous haematological malignancies and solid tumours, where it contributes to tumour progression, poor prognosis, and resistance to chemotherapy. Previous computat...
Machine learning-driven drug discovery for the management of TNBC: focus on IDO1 and TDO targets [0.03%]
基于机器学习的三阴性乳腺癌(IDO1和TDO靶点)药物发现与管理
P Priyanga,K Ramanathan,V Shanthi
P Priyanga
Tryptophan catabolism through the kynurenine pathway produces the oncometabolite kynurenine, which is strongly implicated in cancers such as triple-negative breast cancer (TNBC). The enzymes indoleamine 2,3-dioxygenase (IDO1) and tryptophan...
Molecular docking and dynamics simulations identify marine sponge-derived Halenaquinone as a promising STAT4 modulator for rheumatic heart disease [0.03%]
基于分子对接和动力学模拟的海洋海绵衍生代谢物Halenaquinone作为风湿性心脏病STAT4调节剂的潜力研究
S Skariyachan,G K Mathamangalath,D Sebastian et al.
S Skariyachan et al.
This study aimed to investigate the interaction potential of sponge metabolites towards signal transducer and activator of transcription 4 (STAT4), one of the potential targets related with rheumatic heart disease (RHD). Out of 100 sponge m...
Computational exploration and discovery of dual EGFR-CDK2 kinase inhibitors: AI-ML powered bioisosteric design, 3D QSAR, docking, DFT and ADMET analysis of novel phthalimide derivatives [0.03%]
基于人工智能机器学习的生物等排设计、三维定量结构活性关系、对接、密度泛函理论及ADMET分析的计算探索与发现双EGFR-CDK2激酶抑制剂：新型邻苯二甲酰亚胺衍生物
B W Matore,A Murmu,P P Roy et al.
B W Matore et al.
AI-ML approaches emerged as transformative technologies in cancer drug discovery by accelerating the target identification and lead optimization. EGFR and CDK2 are crucial targets in cancer therapy which involved in cancer proliferation and...
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...