Conformational dynamics study of TfR1 upon transferrin binding via NMA and MD simulations [0.03%]
结合转铁蛋白后TfR1构象动力学的NMA和MD模拟研究
Madjid Zemmouche,Gabriel Falque,Frederic Cadet et al.
Madjid Zemmouche et al.
The Human transferrin receptor 1 (TfR1) mediates cellular iron uptake via clathrin-mediated endocytosis of transferrin (Tf) and is an important therapeutic target, particularly in anti-cancer strategies. Understanding its structural dynamic...
Interaction of amino acids and DNA nucleobases with copper: a comparative theoretical study [0.03%]
氨基酸和DNA碱基与铜相互作用的理论比较研究
Andrey A Buglak,Yaroslav Yu Boldar,Ivan N Andreev et al.
Andrey A Buglak et al.
In nanotechnology, amino acids (AAs) and polypeptides serve as biomolecular templates for the synthesis of copper nanoclusters (NCs) and nanoparticles, directing their size, stability, and structural geometry. To elucidate the underlying bi...
Structure-based pharmacophore modeling and 3D-QSAR analysis toward the discovery of novel PAK1 inhibitors for the treatment of colorectal cancer [0.03%]
基于结构的药效团建模和三维定量结构活性关系分析，发现新的PAK1抑制剂用于结直肠癌治疗
Mansour Al-Sayed Ahmad,Belal O Al-Najjar,Ibrahim Al-Deeb et al.
Mansour Al-Sayed Ahmad et al.
p21-Activated kinase 1 (PAK1) is frequently overexpressed or excessively activated in a wide range of cancer types, playing a crucial role in promoting tumor cell survival and proliferation. Its amplification is particularly notable in mali...
A theoretical study of supramolecular chemotherapy with CB[7] and CP[6]: Electrostatic-driven displacement of platinum-based drug [0.03%]
基于静电驱动的轮烷CB[7]/CP[6]超分子化疗理论研究
Elías Poblete-Gallardo,Álvaro Hernández-Carvette,Valentina Solar-Gutiérrez et al.
Elías Poblete-Gallardo et al.
Supramolecular host-guest systems have gained relevance as platforms for controlled drug release. In this study, we conducted a theoretical comparison between two macrocyclic hosts, cucurbit [7]uril (CB [7]) and carboxylated pillar [6]arene...
Elucidating the structural basis of Fgd1-mediated resistance to Delamanid in Mycobacterium tuberculosis [0.03%]
阐明Fgd1介导的耐药机制是研究德拉马尼抵抗结核分歧杆菌的结构基础
Shalini Saxena,Lalitha Guruprasad
Shalini Saxena
Delamanid and Pretomanid are nitro-dihydro-imidazooxazole derivatives essential for the treatment of multidrug-resistant tuberculosis (MDR-TB). The emergence of tuberculosis resistance to Delamanid necessitates understanding the molecular m...
PCTPS: Accurate prediction of phase-separated proteins using protein language model embeddings and a CTN-KAN framework [0.03%]
使用蛋白质语言模型嵌入和CTN-KAN框架准确预测相分离蛋白(PCTPS)
Taigang Liu,Yuxin Xia,Xuqi Sun et al.
Taigang Liu et al.
Phase-separated proteins play a critical role in understanding cellular mechanisms and functions. However, developing accurate and efficient computational methods for predicting phase-separated proteins remains challenging. Existing methods...
The influence of substitution position on the photophysical and charge transfer properties of isomeric carbazole derivatives [0.03%]
取代位置对异构咔唑衍生物光物理和电荷传输性质的影响
Xue Sun,Yaochuan Wang,Haoran Ni et al.
Xue Sun et al.
The rational design of nonlinear optical (NLO) materials requires unraveling how subtle structural variations dictate their photophysical properties. While widely studied, the specific impact of substitution position isomerism remains large...
Mechanistic DFT insights into the formation of high valent non-heme iron-oxo oxidants: Identifying the active oxidant for the epoxidation of alkene [0.03%]
非血红素高价铁氧化机理的密度函数理论研究：识别烯烃环氧化反应中的活性氧化剂
Mukhtar Ahmed,Oval Yadav,Sunita Srivastava et al.
Mukhtar Ahmed et al.
Iron-oxo intermediates play an important role in both enzymatic and synthetic oxidation catalysis. Synthetic non heme iron-oxo species have also the capability to promote chemo- and enantioselective oxidations that closely resemble enzymati...
Role of surface terminations in enhancing CrTe2 MXene performance for LIBs [0.03%]
表面端基在增强CrTe2 MXeneLIB性能中的作用
Qamar Abuhassan,Ahmed Aldulaimi,Omayma Salim Waleed et al.
Qamar Abuhassan et al.
The electrochemical performance of lithium-ion batteries (LIBs) is fundamentally governed by the intrinsic properties of the anode materials, particularly their charge storage capacity transport kinetics. In this study, we investigate the e...
Quinolone-inspired MCM2-7 helicase inhibitors: Computational design, dynamic stability, and preclinical promise for targeted anticancer therapy [0.03%]
喹诺酮类启发的MCM2-7解旋酶抑制剂：计算设计、动态稳定性和针对癌症治疗的临床前潜力
Seifeldin Elabed,Wael M Elshemey,Ammar Y Mohamed et al.
Seifeldin Elabed et al.
The Mini-Chromosome Maintenance (MCM) 2-7 helicase complex is a pivotal component of the eukaryotic DNA replication machinery and an emerging therapeutic target in oncology due to its role in replication licensing and genomic stability. Des...