Discovery of hematopoietic progenitor kinase 1 inhibitors using machine learning-based screening and free energy perturbation [0.03%]
利用机器学习筛选和自由能扰动发现造血祖细胞激酶1抑制剂
Dazhi Feng,Bo Liu,Zhiwei Chen et al.
Dazhi Feng et al.
Hematopoietic progenitor kinase 1 (HPK1) is a key negative regulator of T-cell receptor (TCR) signaling and a promising target for cancer immunotherapy. The development of novel HPK1 inhibitors is challenging yet promising. In this study, w...
Antipyretic effects of Xiangqin Jiere granules on febrile young rats revealed by combining pharmacodynamics, metabolomics, network pharmacology, molecular biology experiments and molecular docking strategies [0.03%]
香芩洁热颗粒对发热幼鼠的解热作用：通过药效学、代谢组学、网络药理学、分子生物学实验和分子对接策略揭示
Xiying He,Jieqiong Cui,Huayan Li et al.
Xiying He et al.
Xiangqin Jiere granules (XQJRG) is a proprietary Chinese medicine treating children's colds and fevers, but its mechanism of action is unclear. The aim of this study was to explore the antipyretic mechanisms of XQJRG based on pharmacodynami...
Design, spectroscopic characterization, in silico and in vitro cytotoxic activity assessment of newly synthesized thymol Schiff base derivatives [0.03%]
新合成的百里香酚舒曼碱衍生物的设计、光谱鉴定及体内外抗肿瘤活性评估
Eyüp Başaran,Reşit Çakmak,Dicle Sahin et al.
Eyüp Başaran et al.
Cancer is a global public health problem affecting millions of people every year. New anticancer drug candidates are needed to overcome the resistance to drugs used in the treatment of various types of cancer. In this study, two new series ...
An investigation into the usage of black cumin derivatives against cancer and COVID-19 as the nature medicine [0.03%]
黑种草衍生物作为自然药物对抗癌症和COVID-19的使用研究
Faik Gökalp
Faik Gökalp
Black cumin has been used as a spice and food preservative for years. Thymol, thymoquinone, thymohydroquinone and dihydrothymoquinone are the most important natural agents in black cumin. In order to determine the most active compound in bl...
Structural investigation of vitamin K epoxide reductase domain-containing protein in Leptospira species: a potential target for the development of new leptospirosis treatments as an alternative to antibiotics [0.03%]
莱姆病螺旋体维生素K环氧还原酶结构域蛋白的结构研究：作为抗生素替代品开发新型莱姆病治疗方法的潜在靶点
Sionfoungo Daouda Soro,Virginie Lattard,Angeli Kodjo et al.
Sionfoungo Daouda Soro et al.
Leptospirosis is a worldwide zoonosis caused by the motile bacterium Leptospira. This disease can cause hemorrhagic symptoms, multi-visceral and renal failures, resulting in one million cases and approximately 60,000 deaths each year. The m...
Evaluating binding and interaction of selected pesticides with serum albumin proteins by Raman, 1H NMR, mass spectrometry and molecular dynamics simulation [0.03%]
通过拉曼光谱，氢-1核磁共振，质谱和分子动力学模拟评估选定的农药与血清白蛋白蛋白质的结合及相互作用
Josefa Wulf,Noam Lewit,Shaila Akter et al.
Josefa Wulf et al.
Addressing the acute pesticide poisoning and toxicity to humans, is a global challenge of top priority. Serum albumin is the most abundant plasma protein, capable of binding with herbicide and pesticide residues. This study reports multifac...
Investigating the effects of four medicinal plants against dengue virus through QSAR modeling and molecular dynamics studies [0.03%]
通过QSAR建模和分子动力学研究探究四种药用植物对登革热病毒的影响
Faisal Alotaibi,Faris F Aba Alkhayl,Ahmed I Foudah et al.
Faisal Alotaibi et al.
The Dengue virus (DENV) has been increasingly recognized as a prevalent viral pathogen responsible for global transmission of infection. It has been established that DENV's NS5 methyltransferase (MTase) controls viral replication. As a resu...
Computational-guided approach for identification of PI3K alpha inhibitor in the treatment of hepatocellular carcinoma by virtual screening and water map analysis [0.03%]
通过虚拟筛选和水映射分析识别PI3K alpha抑制剂用于治疗肝细胞癌的计算引导方法
Subham Das,Debojyoti Halder,R S Jeyaprakash
Subham Das
Hepatocellular carcinoma (HCC) is one of the most deadly disorders, with a relative survival rate of 36% in the last 5 years. After an extensive literature survey and pathophysiology analysis, PI3Kα was found to be a promising biological t...
QM/MM investigation of the discriminatory pre-transfer editing mechanism operated by Lysyl-tRNA synthetase [0.03%]
赖氨酰-tRNA合成酶所进行的歧视性预转移编辑机制的QM/MM研究
Bogdan F Ion,Mohamed M Aboelnga,James W Gauld
Bogdan F Ion
Aminoacyl-tRNA synthetases (aaRSs) are essential enzymes that remarkable facilitate the aminoacylation process during translation. With a high fidelity, the mischarged tRNA is prevented through implementing pre- and post-transfer proofreadi...
A computational strategy for systematic virtual screening of plasmodium falciparum heme detoxification protein inhibitors from the Drugbank database [0.03%]
来自DrugBank数据库的系统虚拟筛选抗疟疾药物计算策略研究
Shrikant Nema,Rini Chaturvedi,Kanika Verma et al.
Shrikant Nema et al.
Antimalarial drug resistance poses one of the greatest threats to malaria treatment, resulting in increased morbidity and mortality. Heme Detoxification Protein (HDP) is among the essential hemoglobinases of P. falciparum (Pf), a vital mole...