pH-dependent mechanical stability of SARS-CoV-2 Mpro-inhibitor complexes revealed by steered molecular dynamics [0.03%]
基于牵拉分子动力学的SARS-CoV-2 Mpro-抑制剂复合物的pH依赖性机械稳定性研究
Mohadese Abidi,Reza Soheilifard,Reza Hasanzadeh Ghasemi
Mohadese Abidi
Understanding how environmental conditions alter the mechanical stability of drug-target interactions is essential for developing robust antiviral therapeutics. Here, we investigate the pH-dependent mechanical response of the SARS-CoV-2 mai...
Molecular insight into the activator and deactivator mutations of peroxisome proliferator-activated receptor gamma [0.03%]
过氧化物酶体增殖激活受体γ活化和失活突变的分子机制研究
Awwad A Radwan,Mohammad A Altamimi,Adel F Alghaith
Awwad A Radwan
The nuclear receptor known as peroxisome proliferator-activated receptor gamma (PPARγ) is essential for inflammation, lipid metabolism, glucose homeostasis, and adipogenesis. The function of PPARγ can be significantly impacted by mutation...
Unveiling the molecular interactions of flavonoid derivatives as human aldose reductase inhibitors: a detailed DFT-based per-residue interaction energy mapping [0.03%]
基于DFT的残基相互作用能量图映射详细解析 flavonoid 衍生物与人醛糖还原酶相互作用的分子机制
Yusuf Serhat İş
Yusuf Serhat İş
Human aldose reductase (AR) is the enzyme that determines the rate of the polyol pathway and is an important therapeutic target for preventing complications arising from diabetes over a long period of time. Although numerous flavonoid deriv...
Molecular dynamics-guided design of sulfadiazine-based α-aminophosphonates as DNA gyrase inhibitors with enhanced binding stability and antibacterial activity [0.03%]
基于分子动力学的磺胺异恶唑基α-氨基磷onic酸盐的设计以增强DNA回旋酶结合稳定性和抗菌活性
Mohamed G Abouelenein,Asmaa Aboelnaga,Elkhabiry Shaban et al.
Mohamed G Abouelenein et al.
A focused series of six sulfadiazine-based α-aminophosphonate derivatives (M1-M6) was synthesized via the Kabachnik-Fields three-component reaction and evaluated as potential DNA gyrase inhibitors against multidrug-resistant Staphylococcus...
Decoding PI3K isoform selectivity through an ensemble-based framework integrating correlated motions, allosteric networks, and hydration thermodynamics [0.03%]
基于关联运动、别构网络和水化热力学的集成框架解析PI3K异构体选择性
Kevser Kübra Kırboğa,Erhan Keles
Kevser Kübra Kırboğa
Phosphoinositide 3-kinase (PI3K) isoform selectivity remains a central challenge in cancer therapeutics, as highly conserved ATP-binding domains hinder the development of specific inhibitors while broad inhibition leads to severe toxicities...
Overinvestment in ultra‑rare APOE variants and highly speculative apoE-inhibitor docking risks undermining translational progress in sporadic Alzheimer's disease [0.03%]
APOE超稀有变异体的过度投资以及apoE抑制剂对接的高度投机风险可能阻碍散发性阿尔茨海默病的转化进展
Jean-Numa Gillet
Jean-Numa Gillet
Misclassification of ultra-rare and isoform-defining APOE variants, together with unsupported attempts to dock small-molecule 'inhibitors' to apolipoprotein E (apoE), continues to appear in the structural bioinformatics literature. Such inc...
Structural and energetic modulation of the raloxifene-STAT3 complex by metformin and cisplatin: implications for disrupting STAT3 signaling [0.03%]
二甲双胍和顺铂调节拉洛昔芬-STAT3复合物的结构与能量的调制：干扰STAT3信号传导的含义
Shoaleh Sheibani,Nahid Babaei,Maryam Tehranipour et al.
Shoaleh Sheibani et al.
Raloxifene, a selective estrogen receptor modulator, has shown potential as an inhibitor of the STAT3 signaling pathway, which is frequently dysregulated in cancer and inflammatory diseases. In this study, molecular docking and molecular dy...
mePTL: miRNA-encoded peptides identification using multi-source feature transformation and ensemble learning [0.03%]
基于多源特征转换和集成学习的miRNA编码肽识别方法(mePTL)
Siyuan Zhao,Qiang Kang,Lingling Liu
Siyuan Zhao
MicroRNA (miRNA) is a type of non-coding RNA and participates in the post-transcriptional control of genes to regulate the expression of target genes. Inspired by the discovery of small peptides translated from other ncRNAs, small open read...
Machine learning-driven drug repurposing for GPR17: activity prediction via graph neural networks and multistage computational validation [0.03%]
基于机器学习的GPR17药物再定位：通过图神经网络和多阶段计算验证进行活性预测
Noushin Agha Babaie,Morteza Farnia,Jahan B Ghasemi
Noushin Agha Babaie
To identify novel GPR17-targeting ligands with potential relevance to multiple sclerosis (MS) therapy, we developed an integrated computational workflow combining graph neural network (GNN)-based prediction with multistage structure-based v...
In silico, structural and functional characterization of Asp-175 and Phe-169 to regulate catalytic efficiency of NAD synthetase in MRSA [0.03%]
表型组技术结合生物信息学预测MRSA谷氨酰胺酶功能位点及其调控NAD合成酶催化效率的分子机制研究
Saumya Dubey,Kazi Nasrin Sultana,Ananya Srivastava et al.
Saumya Dubey et al.
NAD synthetase in methicillin resistant Staphylococcus aureus is crucial for synthesising NAD+ by converting deamido-NAD+ using ammonia and ATP. Ammonia as one of the substrates is transported as ammonium ion (NH4+) through a tunnel to the ...