Computational validation of inhibitors for human phosphatidylinositol 4-phosphate 5-kinase-type 1 α protein implicated in cancer [0.03%]
计算验证人类磷脂酰肌醇4-磷酸5-激酶类型1α蛋白的抑制剂该蛋白质与癌症有关
Priyanka Andola,Jishu Pagag,Durgam Laxman et al.
Priyanka Andola et al.
The phosphoinositides are a family of phospholipids produced by the action of phosphatidylinositol phosphate kinases (PIPKs) that perform sequential phosphorylation of inositol. One of these lipid kinases, phosphatidylinositol 4-phosphate 5...
Exploring natural phenolic compounds as amyloid-beta fibril inhibitors: computational insights for Alzheimer's disease [0.03%]
探究天然苯酚化合物作为阿尔茨海默病淀粉样蛋白-β丝素抑制剂的作用：计算见解
Rakibul Islam,Devendra Kumar Dhaked
Rakibul Islam
Alzheimer's disease (AD) is a progressive neurodegenerative disorder and remains one of the leading causes of death in older age. While there is no direct cure for AD, very few FDA-approved drugs are available for managing the symptoms by t...
An intelligent and parameter-efficient fine-tuning of protein language model for dephosphorylation site prediction [0.03%]
一种智能高效的蛋白质语言模型微调方法用于去磷酸化位点预测
Anurag Singh,P K Singh,Rohit Kumar Tiwari
Anurag Singh
Protein dephosphorylation site prediction is important for uncovering regulatory processes inside cellular signalling pathways. Experimental approaches like mutagenesis and mass spectrometry, however, are time-consuming and expensive, where...
Structural and dynamic characterization of MirA-like xenosiderophore transporters in Fusarium: in silico modeling and in vitro validation [0.03%]
链格孢属中MirA样外源色氨酸载体蛋白的结构和动态表征：基于计算模型及体外实验的验证研究
Ashutosh Singh,Azmi Khan,Micky Anand et al.
Ashutosh Singh et al.
Fusarium, an omnipresent fungus is known for its pathogenic potential. Pathogenic fungi like all other organisms need iron and are known to produce siderophores for iron acquisition. Siderophore producers possess transporters for their own ...
Deciphering the conformational change and inhibition of Thermus thermophilus laccase in ionic liquid [0.03%]
热离子液体中地衣芽孢杆菌漆酶构象变化及抑制机理研究
Rokesh Radhakrishnan,Amit Ghosh
Rokesh Radhakrishnan
Ionic Liquids (ILs)-assisted laccase catalysis is an emerging sustainable technique for biodegradation of aromatic recalcitrant. However, a defined ILs-laccase catalysis is under development, as ILs negatively influence laccase activity. Cu...
Integrative computational analysis of Marburg virus protein mutations: structural and functional implications of Glycoprotein variants and natural inhibitor screening [0.03%]
马堡病毒蛋白突变的集成计算分析：糖蛋白变异体和天然抑制剂筛查的结构与功能影响
Emre Aktaş,Sema Öztürk,Bilgesu Tarhan
Emre Aktaş
Marburg virus is a highly virulent filovirus responsible for severe hemorrhagic fever outbreaks with high mortality rates. This study aimed to (1) investigate the structural and functional consequences of mutations in major MARV proteins-pa...
The investigation of the inhibition effects of substituting Mg2+ with Ca2+ and Zn2+ on SARS-CoV-2 RNA-dependent RNA polymerase [0.03%]
Mg²⁺替代Ca²⁺和Zn²⁺对SARS-CoV-2冠状病毒RNA依赖性RNA聚合酶抑制效果的研究
Szu-Hung Chen,Yih Ho,Shu-Juan Lin et al.
Szu-Hung Chen et al.
Metal ions are essential for the catalytic function of RNA-dependent RNA polymerase (RdRp) from many coronaviruses. However, different metal ions exert distinct effects on their catalytic efficiency and the underlying molecular mechanisms r...
Molecular interaction of phenolic bioactive xanthoxylin with human serum albumin: influence of metal ions on the binding and bilirubin dislocation study [0.03%]
黄腐醇与人血清白蛋白分子间的相互作用及金属离子对其结合和胆红素置换的影响研究
Mohd Abuzar Afaq,Mohammad Tabish
Mohd Abuzar Afaq
Xanthoxylin (XAN) is a phenolic compound with well-known bioactivities, including antitumor action, that is exclusively found in the Zanthoxylum genus, commonly known as Szechuan pepper. The interplay between pharmacologically active agents...
Dynamics of glycine, diphenylalanine, and tryptophan oligomers: computer simulation in an IR electric field with different forms and polarization [0.03%]
甘氨酸、二苯丙氨酸和色氨酸寡聚物的动力学特性：不同形式和极化红外电场中的计算机模拟研究
Maksim A Baranov,Faridoddin Shariaty,Oleg Yu Tsybin
Maksim A Baranov
Molecular dynamics computer simulation of intramolecular amino acids and oligomers of glycine, diphenylalanine, and tryptophan vibrations in an electric field with planar and rotational polarization at THz - IR frequency range is implemente...
Benzimidazole inhibits Haemonchus contortus microtubule dynamics by intradimer structural changes observed by in silico modeling [0.03%]
基于计算机模拟的苯并咪唑通过使腹股沟圆线虫微管二聚体结构改变来抑制其微管动力学
Marc Borchert,Jacqueline R Hellinga,Simone Reber et al.
Marc Borchert et al.
Haemonchus contortus is a small ruminant gastrointestinal parasitic nematode that rapidly develops resistance to many anthelmintic classes, such as benzimidazoles (eg albendazole). Benzimidazoles are microtubule inhibitors that disrupt the ...