Mangiferin as a potential inhibitor of transthyretin fibrillogenesis [0.03%]
Mangiferin作为transthyretin纤维状聚集的潜在抑制剂
Grudinina N A,Petukhov M G,Sokolov A V et al.
Grudinina N A et al.
By using in silico molecular docking, we predicted a high potential of mangiferin to inhibit transthyretin amyloidogenesis. Subsequently, we tested this prediction in an in vitro system. The study involved testing effect of mangiferrin in a...
Thiazole modified covalent triazine framework as carcinogenic metabolites adsorbent: A DFT insight [0.03%]
含有噻唑的共价三嗪框架作为致癌代谢物吸附剂：一种DFT分析方法
Hasher Irshad,Muhammad Abdullah Azhar,Katrine Qvortrup
Hasher Irshad
The potential of a novel thiazole-modified covalent triazine framework (S-CTF) as surface for the adsorption and sensing of the carcinogenic metabolites acrylamide (AM), 2-amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MEIQX), 2-amino-1-meth...
The impact of increasing Zr dopant concentration in Ruddlesden Popper perovskite to enhance Resistive Random-Access Memory performance: Using the DFT method [0.03%]
增加 Ruddlesden Popper 钙钛矿中的Zr 掺杂浓度以提升阻变式随机存取存储器性能的影响：使用DFT方法研究
Fayyaz Hussain,Aqsa Arooj,Muhammad Imran et al.
Fayyaz Hussain et al.
As Resistive Random- Access memory (RRAM) emerges as a promising solution for high-performance memory application, this study applies density functional theory (DFT) to analyze the structural, electronic, and optical properties of pure and ...
Unravelling the effect of successive electron injection into the smallest cyclic boron cluster, B3n (n = +2, +1, 0, -1, -2, -3) through electronic structure analysis [0.03%]
通过电子结构分析揭示连续电子注入对最小的环状硼簇B3n(n=+2,+1,0,-1,-2,-3)的影响
Sourav Ranjan Ghosh,Sasthi Charan Halder,Suranjana Mitra et al.
Sourav Ranjan Ghosh et al.
With an aim to study the effect of successive electron injection or abstraction on the electronic structure of the cyclic boron clusters; B3n (where n = +2, +1, 0, -1, -2, -3) have been explored using DFT methodology. A total of nine cluste...
Assessment of dynamic removal mechanism of non-steroidal anti-inflammatory biomolecules in the aqueous environments by a novel covalent organic framework [0.03%]
新型共价有机框架通过动态去除机制评估在水环境中非甾体抗炎生物分子的去除效果
Saeed Pourmand,Sara Zareei,Mohammad Pourmand et al.
Saeed Pourmand et al.
Covalent Organic Frameworks (COFs) are a new class of highly porous crystalline substances which have demonstrated excellent potential as novel adsorbents for efficient depollution of pharmaceutical compounds from wastewater. Herein, the mo...
Unveiling the impact of the fluorophore pyrrole, indole, furan, benzofuran, thiophene, benzothiophene, and pyrene attachments on the C7 atom of the isomorphic fluorescent thieno-guanine: A theoretical investigation [0.03%]
通过理论研究揭示荧光噻吩胍C7位连接的氟试剂吡咯，吲哚，呋喃，苯并呋喃，噻吩，苯并噻吩和芘对荧光的影响
Laibin Zhang,Yaping Zhang
Laibin Zhang
Thieno-guanine (thG) is a prominent emissive surrogate of natural guanine (G), which almost perfectly mimics G in nucleic duplexes. In this paper, to widen the utility of thG, the C7 attachment effects by aromatic pyrrole, indole, furan, be...
The ability of ZnO and MgO nanocages for adsorption and sensing performance of anticancer drug detection [0.03%]
ZnO和MgO纳米笼吸附及检测抗癌药物性能研究
Mohamed J Saadh,Ali B M Ali,Z Hanoon et al.
Mohamed J Saadh et al.
In recent years, researchers have carried out numerous research studies on the application of nanomaterials as tools for detecting various types of drugs within the field of pharmaceuticals, particularly for treating various cancer types su...
Exploring tiopronin adsorption on pristine and Al/Ga-doped boron nitride nanoclusters: A DFT approach for enhanced drug delivery [0.03%]
探索tiopronin在原始及Al/Ga掺杂的氮化硼纳米团簇上的吸附：一种改进药物传输的DFT方法
Ebtesam Khodayar,Behnaz Abyaz,Morteza Zare et al.
Ebtesam Khodayar et al.
Tiopronin is a thiol-based medication recognized for its antioxidant properties, which may offer therapeutic benefits for various medical conditions. At present, it is utilized for the treatment of cystinuria and rheumatoid arthritis. Howev...
Las Vegas algorithm in the prediction of intrinsic solubility of drug-like compounds [0.03%]
拉斯维加斯算法在预测药物类化合物固有溶解度中的应用
Aleksandar M Veselinović,Alla P Toropova,Andrey A Toropov et al.
Aleksandar M Veselinović et al.
A randomized algorithm that always succeeds in producing a correct output, but whose running time depends on random events is known as a Las Vegas algorithm. In this study, the Las Vegas algorithm aimed to improve QSPR models of intrinsic s...
Effect of the mixture composition of Acetonitrile/Benzene on excited state intramolecular proton transfer in 3-hydroxyflavone, theoretical insights: QTAIM, NBO, NLO behavior, thermodynamic and kinetic aspects [0.03%]
乙腈/苯混合组成对3-羟基黄酮激发态分子内质子转移的影响：理论见解：QTAIM，NBO，NLO行为，热力学和动力学方面
Fatma Zohra Imene Yeddou,Mohamed Ali Benmensour,Anissa Amar
Fatma Zohra Imene Yeddou
The effect of the Acetonitrile/Benzene mixture composition on excited state intramolecular proton transfer in 3-hydroxyflavone (3HF) was studied by means of density functional theory (DFT) and time-dependent DFT (TDDFT). The static dielectr...