Integrated Virtual Screening and Molecular Dynamics Simulation Study to Discover Potential Activators of γ-Aminobutyric Acid B Receptor 1 for Therapeutic Targeting of Neurodegenerative Diseases [0.03%]
整合虚拟筛选和分子动力学模拟研究以发现潜在的γ-氨基丁酸B受体1激动剂作为神经退行性疾病的治疗靶点
Asfiya,Sneh Prabha,Arunabh Choudhury et al.
Asfiya et al.
Neurodegenerative disorders are characterized by imbalances in synaptic signaling, often driven by dysregulation of the γ-aminobutyric acid B receptor 1 (GABBR1). Its dysregulation has been identified as a key pathophysiological mechanism ...
Bruceine A Suppresses Triple-Negative Breast Cancer Growth and Metastasis by Inducing GPX4-Dependent Ferroptosis via Ubiquitin-Proteasome-Mediated Degradation [0.03%]
布鲁辛E通过泛素-蛋白酶体系统降解GPX4诱导铁死亡从而抑制三阴性乳腺癌的生长和转移
Hengguan Cui,Xinyu Liu,Weixing Shen et al.
Hengguan Cui et al.
Triple-negative breast cancer (TNBC) is an aggressive malignancy with limited targeted therapeutic options. Ferroptosis, an iron-dependent form of regulated cell death driven by lipid peroxidation, has emerged as a promising strategy for tr...
Terin D&#x;Amico,Tyelor S Reynolds,Michael A Serwetnyk et al.
Terin D&#x;Amico et al.
Recent advances in targeted covalent inhibition have broadened the therapeutic landscape via the development of warheads that target various nucleophilic amino acids. Although cysteine was once the primary focus of such efforts, lysine has ...
Design, Hemisynthesis, Computational, and Biological Evaluation of Novel Totarol-1,3-Thiazol Derivatives as Anticancer Agents [0.03%]
设计、半合成、计算及生物评价新型托塔罗醇-1,3-噻唑衍生物作为抗肿瘤剂的研究
Ayoub Boualli,Mourad Fawzi,Yassine Laamari et al.
Ayoub Boualli et al.
The current study reports the design and synthesis of novel totarol-based 1,3-thiazole derivatives DBT2-9 and evaluates their anticancer potential. The synthesis involved the reaction of totarol derivatives with thiosemicarbazone derivative...
Investigation of the Inhibitory Effects and Underlying Mechanisms of Vitexin Derivatives Targeting CDK1 in HCT Colorectal Cancer Cells [0.03%]
金雀异黄素衍生物抑制结直肠癌HCT细胞CDK1的作用及机制研究
Ying Zhao,Dan Hua,Chenying Zhao et al.
Ying Zhao et al.
This study designs and synthesizes a series of vitexin derivatives to evaluate their inhibitory activity against human colon cancer HCT-116 cells and to explore the underlying mechanisms. Antiproliferative effects are assessed using the CCK...
Synthesis, Bioactivity and Molecular Modeling Studies on Benzimidazole Derivatives and Its Isosteres as Potent AChE/BChE and GSK3β Inhibitors for Alzheimer's Disease [0.03%]
苯并咪唑衍生物及其等结构体作为治疗阿尔茨海默病的多靶向抑制剂的合成、活性筛选和分子机制研究
Gözde Sayar,Sulunay Parlar,Ayse Hande Tarikogullari et al.
Gözde Sayar et al.
A series of benzimidazoles and its analogs (benzoxazoles and benzothiazoles) bearing a benzohydrazide-hydrazones moiety at the 2-position were designed and synthesized as potential acetylcholinesterase (AChE) inhibitors. Cholinesterase (ChE...
An AI-Guided Structure-Based Strategy for the Discovery and Biological Validation of Natural Products Targeting the Vitamin D Receptor From YSQYP in Diabetic Kidney Disease [0.03%]
基于结构的AI引导策略发现并生物验证YSQYP中针对糖尿病肾病维生素D受体的天然产物
Xinze Liu,Jingxuan Shi,Jiaqi An et al.
Xinze Liu et al.
Diabetic kidney disease (DKD) is among the most common and severe complications of diabetes mellitus, with current treatments providing limited efficacy. Yi-Shen-Qu-Yu prescription (YSQYP), a traditional Chinese herbal formula, has demonstr...
Targeting the Menin-KMT2A Interface: Medicinal Chemistry Rules Governing Reversible, Covalent, and Degrader Inhibitors [0.03%]
靶向Menin-KMT2A界面：可逆、共价和降解剂抑制剂的药物化学规则
Ahmed A Al-Karmalawy,Mohamed E Eissa,Tarek A Yousef et al.
Ahmed A Al-Karmalawy et al.
The menin-lysine methyltransferase 2A acute leukemia (KMT2A) protein-protein interaction has emerged as a clinically validated epigenetic target in acute leukemia, following the approval of the reversible menin inhibitor Revumenib for KMT2A...
New Schiff Base Derivative Triazines: Their Synthesis, Molecular Docking Studies, and Anticancer Activities in Human Lung Cancer Cells [0.03%]
新型希夫碱衍生物三嗪的合成、分子对接研究及在人类肺癌细胞中的抗肿瘤活性
Elif Şenkuytu,Seda Mesci,Deryanur Kılıç et al.
Elif Şenkuytu et al.
Lung cancer has high mortality rates among both men and women worldwide. Nevertheless, mortality rates have been reported to decline with the advancement of novel therapeutic agents and the identification of new molecular targets. Schiff ba...
Multi-Omics and Machine Learning-Driven Discovery of ABCC8 (SUR1) for Diabetes Mellitus: Integrating Molecular Insights on Nigella sativa Bioactives and Sulfonylurea [0.03%]
基于多组学和机器学习的糖尿病 mellitusABCC8（SUR1）驱动发现：结合分子对Nigella sativa生物活性化合物和磺脲类药物的见解
Mohd Adnan,Arif Jamal Siddiqui,Insaf Bahrini et al.
Mohd Adnan et al.
Diabetes mellitus is a chronic metabolic disorder characterized by hyperglycemia and pancreatic β-cell dysfunction. The ATP-sensitive potassium KATP channel, regulated by ATP-binding cassette subfamily C member 8 (ABCC8/SUR1), plays a pivo...