Structure-based design and molecular modelling of n-propylcarbazole-1,3-thiazole hybrids as potent α-glucosidase inhibitors: Kinetic, in vitro, and in vivo evaluation [0.03%]
基于结构的设计和分子建模以开发新的烟酰胺衍生物作为丙酮酸脱氢酶复合物抑制剂：动力学，体外及体内评价
Ngoc Huyen Tran Nguyen,Van Thoi Nguyen,Duy Khanh Nguyen et al.
Ngoc Huyen Tran Nguyen et al.
A series of seventeen novel N-propylcarbazole-1,3-thiazole derivatives (5a-5q) were synthesised via a five-step route and fully characterised by FT-IR, 1H/13C NMR, and HR-MS. The compounds were evaluated for antibacterial, antifungal, α-gl...
Effect of coordination symmetry and metal-metal proximity on oxygen reduction reaction activity of Fe-Co dual-atom catalysts: A DFT investigation [0.03%]
Anuj Kumar,Thamraa Alshahrani,Norah Alsaif et al.
Anuj Kumar et al.
Precise regulation of metal-metal proximity in dual-atom catalysts is critical for overcoming the intrinsic kinetic limitations of the oxygen reduction reaction (ORR). Herein, the density functional theory calculations are employed to syste...
A conserved fold in a sea of sequence divergence: A theoretical and evolutionary model of the acid sphingomyelinase domain [0.03%]
千变万化中的一种不变的折叠结构——关于酸性鞘氨醇肌醇磷酸二酯酶结构域的理论及进化模型
Sairy Yarely Andrade-Guillen,José A Martínez-Álvarez,Jennifer Isabel López-Pérez et al.
Sairy Yarely Andrade-Guillen et al.
Acid sphingomyelinases (aSMases) are enzymes involved in the repair of the plasma membrane in eukaryotic cells. However, little is known about their evolution. One relevant aspect of these enzymes is that, even though they show no homology ...
Unveiling the mechanism of action of Cymarin in combating breast cancer: An integrated computational analysis [0.03%]
卡马林抗乳腺癌作用机制研究：一种整合的计算方法
Hung Duc Nguyen
Hung Duc Nguyen
Breast cancer remains a critical worldwide health issue, accounting for approximately 2.3 million new diagnoses and 665,684 deaths in 2022, underscoring the urgent need for novel interventions. This investigation examined Cymarin's potentia...
Unveiling the functional properties of Rb based halide double perovskites via first principle calculations [0.03%]
基于第一性原理计算的Rb系卤化物双钙钛矿的功能性质研究
Karishma Sharma,Hansraj Karwasara,Nidhi Choudhary et al.
Karishma Sharma et al.
The rapid escalation in overall energy demand and the urgent need for sustainable alternatives have accelerated research on halide double perovskites (HDPs) which have potential for energy conversion and optoelectronic applications. In pres...
Accurate identification and volume computation of molecular interaction regions over 3D triangular meshes [0.03%]
三维三角网格分子相互作用区域的精确识别与体积计算方法研究
Liang Zhao,Fangting Li,Xiaohua Liu et al.
Liang Zhao et al.
To facilitate the rapid prediction of optimal conformations of chiral catalysts and substrates, we previously proposed two slicing-based methods for computing interacted volumes between molecules. However, the accuracy of these methods is l...
Screening and classification of anti-angiogenic VEGFR2 inhibitors with supervised machine learning, deep learning and molecular docking and molecular dynamics simulation [0.03%]
基于监督机器学习、深度学习及分子对接和分子动力学模拟的抗血管生成VEGFR2抑制剂筛选与分类
Leila Karami,Sara Heidari,Arman Dinarvand
Leila Karami
Vascular Endothelial Growth Factor Receptor 2 (VEGFR2) is a critical therapeutic target in cancer due to its role in pathological angiogenesis and tumor progression. Despite available FDA-approved VEGFR2 tyrosine kinase inhibitors (TKIs), c...
Computational insights into fenbendazole encapsulation by Cucurbit[n]urils (n = 7, 8): Implications for drug delivery and nanocarrier design through integrated structural, electronic, thermodynamic, and spectroscopic investigations [0.03%]
基于CB[n](n=7,8)分子笼的苯并咪唑药物包封机制：集结构、电子、热力学及谱学于一体的计算研究
Mohammed I Alomari,Taher S Ababneh,Jamal N Dawoud et al.
Mohammed I Alomari et al.
Fenbendazole (fenben), a benzimidazole anthelmintic with emerging anticancer potential, faces significant challenges in clinical applications due to its poor aqueous solubility and potential toxicity at high doses. To address these limitati...
Extended carbon nanocones derived from non-graphene two-dimensional allotropes: A combined DFT and molecular dynamics study [0.03%]
基于非石墨烯二维同素异形体的扩展碳纳诺锥：结合DFT与分子动力学的研究
David L Azevedo,Samir S Coutinho,Willian O Santos et al.
David L Azevedo et al.
We report a combined density functional theory (DFT) and reactive molecular dynamics investigation of extended carbon nanocones (xCNCs) derived from non-graphene two-dimensional carbon allotropes. Four precursor monolayers were investigated...
Polyphenols as novel NPC1L1 inhibitors: A computational study of natural cholesterol uptake blockers [0.03%]
新型NPC1L1抑制剂的多酚化合物：胆固醇吸收阻滞剂的计算研究
Shashank Rao Padubidri,Shakiba Shah,Nasri Thaha et al.
Shashank Rao Padubidri et al.
Niemann-Pick C1-Like 1 (NPC1L1) is the primary intestinal transporter responsible for dietary cholesterol absorption and a validated therapeutic target for hypercholesterolemia; however, the long-term use of the FDA-approved inhibitor ezeti...