Characterisation of hydrophobic interactions of ubiquinol with AtAOX and EsAOX isoforms by site-directed mutagenesis, molecular dynamics and docking [0.03%]
利用位点诱变、分子动力学和对接研究泛醌与AtAOX和EsAOX同工型的疏水相互作用
Varsha Venugopalan,Rajesh Parsanathan,Dinakar Challabathula et al.
Varsha Venugopalan et al.
Alternative oxidase (AOX) is cyanide insensitive terminal oxidase of plant mitochondrial electron transport chain serving as important bypass from classical cytochrome pathway for reduction in generation of reactive oxygen species (ROS) and...
Understanding the dynamic behavior of wild-type and mutant LARS1 proteins: insight from comparative molecular dynamics simulations [0.03%]
基于比较分子动力学模拟的野生型和突变体LARS1蛋白动态行为的研究
Güzin Tunca Alparslan,Nihan Bilge Satkin,İbrahim Kamer et al.
Güzin Tunca Alparslan et al.
Leucyl-tRNA synthetase 1 (LARS1) is a multi-domain enzyme essential for translational fidelity and amino acid sensing, with its anticodon-binding domain (ABD) playing a critical role in tRNA recognition. Missense variants in LARS1 have been...
Computational insights into the efficacy of chrysin as a caloric restriction mimetic [0.03%]
计算研究染料木黄酮作为模拟禁食效应的化合物的有效性
Akanksha Singh,Unnati Soni,Sakshi Jaiswal et al.
Akanksha Singh et al.
Calorie restriction (CR) exerts its anti-aging beneficial effects by influencing key metabolic and stress-response regulators, including AMPK, SIRT1, COX-2, and catalase. A dietary flavonoid called Chrysin is thought to replicate some of th...
Design, synthesis, and biological evaluation of a dichloro-substituted schiff base as an α-amylase inhibitor: structural, computational, and molecular dynamics, in-silico approaches [0.03%]
设计、合成及生物评估作为α-淀粉酶抑制剂的二氯代席夫碱：结构、计算和分子动力学在内的模拟方法研究
Nandhini Chakkarapani,Yogaswaran Velmurugan,Madhukar Hemamalini et al.
Nandhini Chakkarapani et al.
Diabetes mellitus (DM) is a chronic metabolic condition characterized by persistently high blood glucose levels. The emergence of drug resistance in DM therapy presents significant clinical challenges, highlighting the need for the developm...
Structure-based design of peptide inhibitors targeting the SPSB2-iNOS interaction: a computational approach to modulating nitric oxide signaling [0.03%]
基于结构的肽抑制剂设计针对SPSB2-iNOS相互作用：调节一氧化氮信号的计算方法
Suleman Shah,Arshad Mehmood,Zhang Wenjia et al.
Suleman Shah et al.
Dysregulation of inducible nitric oxide synthase (iNOS) plays a central role in inflammatory diseases, cancer, and neurodegeneration due to excessive nitric oxide (NO) production. Suppressor of Cytokine Signaling Box Protein 2 (SPSB2) is a ...
Allosteric co-binding restores tyrosine kinase inhibitor affinity in T790M-mutant EGFR through conformational reprogramming [0.03%]
别构共结合通过构象重构恢复T790M突变EGFR的酪氨酸激酶抑制剂亲和力
Abdulmajeed A A Sindi
Abdulmajeed A A Sindi
Drug resistance in epidermal growth factor receptor (EGFR)-mutant cancers commonly arises from kinase-domain substitutions that remodel the adenosine triphosphate binding pocket and reduce complementarity to orthosteric inhibitors, with the...
Crystal structure of the phosphomimetic variant of the brain-specific cytosolic branched chain aminotransferase [0.03%]
大脑特异性细胞溶胶支链氨基转移酶磷模拟变异体的晶体结构
Elizabeth S Dare,Marcus B Schultz,Justine J Hughes et al.
Elizabeth S Dare et al.
This study presents the crystal structure of the phosphomimetic variant of human cytosolic branched-chain aminotransferase protein (BCATc) phosphorylated by PKC⍺. Here, we identify S123 as a key phosphorylation site, located near the pyrid...
Computational insights into dengue virus envelope protein triggered membrane fusion process [0.03%]
登革病毒包膜蛋白触发膜融合过程的计算研究
Dwaipayan Chaudhuri,Kalyan Giri
Dwaipayan Chaudhuri
The membrane fusion process initiated by the Envelope (E) protein of the Dengue virus (DENV) is a critical step in viral entry into host cells, yet its molecular mechanism remains only partially understood. Here, we employ a combination of ...
Structural and molecular basis of O-GlcNAcylation-phosphorylation crosstalk in protein Kinase-B (Akt2) [0.03%]
蛋白激酶B(Akt2)中O-GlcNAc酰化与磷酸化的互作机制及其分子及结构基础
Shaminth Prasad P,Rajas M Rao
Shaminth Prasad P
Post Translational Modifications significantly influence conformational preferences and activity of proteins. In Protein Kinase-B (Akt2), numerous residues undergo phosphorylation and O-GlcNAcylation, in same region. This results in a cross...
Conformational diversity and interaction signatures of NADH across protein families [0.03%]
跨越蛋白质家族的NADH的构象多样性及其相互作用特征
Dubey Saniya,Chinmay Majee,Sumohana S Channappayya et al.
Dubey Saniya et al.
Nicotinamide adenine dinucleotide (NADH) is a ubiquitous redox cofactor that participates in a wide range of enzymatic and regulatory processes. These include metabolism, signalling, and diseases such as cancer and neurodegeneration. Despit...