Toward safer bisphenols remediation: Range-Corrected DFT study of zero-valent metal-mediated bisphenols reduction [0.03%]
迈向更安全的双酚类修复：零价金属介导的双酚类还原的范围校正DFT研究
Olaide O Wahab,Lukman O Olasunkanmi,Krishna K Govender et al.
Olaide O Wahab et al.
The environmental persistence and health implications of bisphenol A (BPA) and its structural analogues, aided by the shortfalls of existing remediation techniques, necessitate the development of safer and more efficient degradation strateg...
Artificial intelligence-assisted QSAR modeling of phenolic monoterpenes targeting Helicobacter pylori [0.03%]
人工智能辅助的酚类单萜化合物作用于幽门螺旋杆菌的QSAR建模
Strahinja Kovačević,Simone Carradori,Damiano Iacovozzi et al.
Strahinja Kovačević et al.
As a gram-negative bacterium implicated in various gastrointestinal problems, Helicobacter pylori is classified by the World Health Organization as a group 1 carcinogen. Considering multidrug resistance, particularly to clarithromycin and m...
Covalent character of Cellobiose-Water hydrogen bonds revealed by ELF and QTAIM for enhanced dewatering and reactivity [0.03%]
ELF和QTAIM描述的半乳糖苷氢键的共价特征以增强脱水和反应性
Nelson Barrios,José G Parra,Lokendra Pal
Nelson Barrios
Hydrogen bonding between cellulose and water plays a fundamental role in controlling cellulose reactivity, swelling, and accessibility in both natural and industrial processes. However, the precise nature of these interactions, whether pure...
Residue-level insights into SGLT2 inhibition and Nav1.5 selectivity of gliflozin derivatives: A molecular dynamics and pharmacophore-guided study [0.03%]
基于分子动力学和药效团导向的研究探讨gliflozin衍生物的SGLT2抑制作用及Nav1.5选择性于残基水平上的见解
Arkapravo Chattopadhyay,Farag E S Mosa,Peter E Light et al.
Arkapravo Chattopadhyay et al.
Sodium-glucose cotransporter 2 (SGLT2) inhibitors (gliflozins) are widely used to treat type 2 diabetes and cardiovascular diseases. However, emerging evidence suggests that some gliflozin derivatives may also interact with the cardiac sodi...
A benchmarking-informed structure-based virtual screening strategy targeting Lm-PTR1: Leveraging the Northern African natural products database [0.03%]
基于基准的结构虚拟筛选策略针对Lm-PTR1：利用北非天然产物数据库
Mohamed Abdelfadil,Moataz A Shaldam,Mostafa M Elbadawi et al.
Mohamed Abdelfadil et al.
Leishmaniasis is a neglected tropical disease (NTD) affecting millions worldwide. Current treatments have limitations, highlighting the need for new strategies for leishmaniasis drug discovery. Herein, we utilized a benchmarking-informed st...
In Silico identification of natural and synthetic inhibitors targeting KRAS mutants (G12D, G12V, and G12C) and wild-type in pancreatic cancer [0.03%]
胰腺癌中针对KRAS突变体（G12D，G12V和G12C）和野生型的天然产物和合成抑制剂的计算机辅助鉴定
Hemantha Mani Kumar Chakravarthi Chanda,Sudheer Kumar Katari
Hemantha Mani Kumar Chakravarthi Chanda
Pancreatic cancer is a highly aggressive malignancy with poor prognosis, largely driven by oncogenic KRAS mutations. Among these, codon 12 substitutions such as G12D and G12V are the most prevalent and contribute to sustained activation of ...
Structural evolution, mechanical and thermal stability of 7-40 mol% yttria-stabilized zirconia: First-principles investigation [0.03%]
结构演变、力学和热稳定性研究：第一原理计算研究氧化钇稳定氧化锆（7-40mol%）
Mansingh Yadav,Yamini Sudha Sistla
Mansingh Yadav
Yttria stabilized zirconia (YSZ) is extensively used in solid oxide fuel cells, thermal barrier coatings, and cutting tools owing to its excellent mechanical strength, thermal stability, and resistance to wear, oxidation, and corrosion. Pre...
Halide-encapsulated C24 fullerenes as molecular redox hosts for alkali metals: A density functional theory study [0.03%]
卤烯烃封装C24富勒烯作为碱金属分子氧化还原宿主的研究：密度泛函理论研究
Parvin Narimani,Zeinab Biglari,Mehdi Sahihi
Parvin Narimani
Halide-encapsulated C24 fullerenes were systematically investigated as molecular anode materials for alkali metal-ion batteries (M = Li, Na, K) using density functional theory (DFT). While pristine C24 cages interact with neutral alkali ato...
Efficacy of Tinospora cordifolia bioactives as agonists of Smoothened (Smo) receptor to promote oligodendroglial lineage induction for remyelination-based therapy [0.03%]
心叶假鹰爪藤生物活性物质作为Smoothened（Smo）受体激动剂促进少突胶质细胞谱系诱导以开展再生髓鞘治疗的疗效研究
Shrey Dwivedi,Sneha Ranjan,Sangeeta Singh
Shrey Dwivedi
Chronic demyelinating disorders, such as multiple sclerosis (MS), are characterized by poor remyelination. This is due to an inherent characteristic of regenerative processes wherein remyelination efficiency drops with aging. Spontaneous re...
Dynamic remodeling of USP28 by the selective inhibitor CAS-010: Insights from DFT and molecular dynamics simulations [0.03%]
DFT和分子动力学模拟揭示的USP28动态重塑及其选择性抑制剂CAS-010的作用机制
Cong Wang,Nana Tian,Huijie Han et al.
Cong Wang et al.
Ubiquitin-specific protease 28 (USP28) is a key deubiquitinase involved in tumorigenesis and cancer progression by stabilizing oncoproteins such as c-Myc, making it a highly attractive anti-cancer target. The recently developed inhibitor CA...