Discovery of novel MDM2 inhibitors from a Penicillium metabolome library: An integrated phylogenetic, machine learning, and molecular simulation approach [0.03%]
整合系统发育、机器学习和分子模拟方法从一株霉菌代谢产物库中发现新型MDM2抑制剂化合物
Prince Danan Biniyam,Naomi Kayeri,Jesse Ayim Buabeng et al.
Prince Danan Biniyam et al.
Restoring the tumor-suppressor function of p53 by inhibiting its negative regulator, MDM2, represents a significant therapeutic avenue for cancers that maintain wild-type p53. This research aimed to identify new MDM2 inhibitors through a ph...
Ab initio kinetics of ethylene elimination in quinoline and azulene derivatives [0.03%]
茋和螺[4,4]壬二烯衍生物分子中茋二烯丙基自由基消除的从头算反应速率研究
Mohamed A Abdel-Rahman,Mohamed A M Mahmoud,Safinaz H El-Demerdash et al.
Mohamed A Abdel-Rahman et al.
This study examines the gas-phase elimination of ethylene from a series of quinoline and azulene derivatives namely, 2-ethoxyquinoline (2-EQ), 8-ethoxyquinoline (8-EQ), 2-ethoxyazulene (2-EA), and 8-ethoxyazulene (8-EA) using computational ...
Structural repair of mechanical defects in the Mycobacterium tuberculosis outer membrane. A molecular dynamics study [0.03%]
结核分枝杆菌外膜机械损伤的结构修复——分子动力学研究
Alexey V Rozhkov,Alexander V Vasyankin,Ekaterina A Shirokova et al.
Alexey V Rozhkov et al.
The outer membrane of Mycobacterium tuberculosis plays a key role in the pathogen's resistance to environmental stress and antibiotic treatment. The structural defects of the membrane are considered as one of key potential pathways for the ...
Capturing induced-fit effects: A geometry-aware and interpretable framework for robust drug-target affinity prediction [0.03%]
一种几何感知且可解释的药物-靶点亲和力预测稳健框架以捕捉诱导契合效应
Zongrui Sui,Daying Lu,Zhenkun Zhu et al.
Zongrui Sui et al.
Accurate drug-target affinity (DTA) prediction is pivotal for virtual screening, yet practical reliability is often limited by the static treatment of molecular interactions and the "black-box" nature of deep learning models. In biological ...
Electronic, thermoelectric and optical properties of halide double perovskites: A DFT study using GGA, TB-mBJ, and HSE06 [0.03%]
卤化物双钙钛矿的电子、热电和光学性质的第一性原理研究：使用GGA，TB-mBJ和HSE06方法
Sohail Ahmad,Muhammad Sanaullah Shah,Asad Ullah et al.
Sohail Ahmad et al.
Halide-based double perovskites (HDPs) are an emerging class of inorganic quaternary materials that exhibit a wide range of physical properties, making them promising alternatives to conventional functional materials. In this work, a compre...
Elucidating the corrosion inhibition mechanism of benzimidazole-based molecules on carbon steel: An integrated experimental and DFT/DFTB/MD molecular modelling study [0.03%]
基于苯并咪唑分子的碳钢腐蚀抑制机理研究：结合实验与DFT/DFTB/MD分子模拟研究
C Halioui,N Timoudan,J Bensalah et al.
C Halioui et al.
A range of both practical and theoretical methods was employed to dissect the effectiveness of two 2-(Alkylphenyl)-1H-benzo[d]imidazole-1-yl)acetates namely naphthalen-1-yl 2-(2-(p-tolyl)-1H-benzo[d]imidazole-1-yl)acetate (NTMBIA) and napht...
Natural compounds extracted from medicinal herbs in the treatment of Parkinson's disease; Molecular Docking, Molecular Dynamics simulation, and Quantum Mechanical calculations [0.03%]
基于天然化合物的帕金森病药物研究；分子对接、分子动力学模拟及量子力学计算
Ali Ebrahimi,Safie Sarhadinia,Haniyeh Baluch
Ali Ebrahimi
The dopamine D3 receptor (D3R), which belongs to class A of G-protein-coupled receptors (GPCRs), is a promising target and is significantly involved in the pathology of Parkinson's disease progression. This study examines the inhibitory eff...
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 ...