Beyond the catalytic site: Voxilaprevir and Pasireotide as repurposed therapeutics for conformational inhibition of ADAR1 [0.03%]
超越催化位点：Voxilaprevir和Pasireotide通过构象抑制ADAR1的再利用疗法
Erick Bahena-Culhuac,Rodolfo Gamaliel Avila-Bonilla,Rodolfo Daniel Ávila-Avilés
Erick Bahena-Culhuac
Adenosine deaminase acting on RNA 1 (ADAR1) is a central regulator of tumor immune evasion, suppressing innate immune sensing of endogenous double-stranded RNA (dsRNA) through adenosine-to-inosine (A-to-I) editing. Despite its therapeutic p...
A mechanism-guided framework for prioritizing membrane-interaction anti-Vibrio peptides from peptidomics data [0.03%]
一种基于机制指导的框架：从肽组学数据中优先考虑膜相互作用抗鼠疫杆菌多肽
Supatcha Lertampaiporn,Warin Wattanapornprom,Apiradee Hongsthong
Supatcha Lertampaiporn
A mechanism-guided framework for prioritizing membrane-interaction antimicrobial peptide candidates from proteomics-derived peptide mixtures is presented. The framework integrates conservative machine-learning-based antimicrobial peptide (A...
A multi-Level Study of 20S proteasome inhibitors: an integrated approach combining chemistry and Modelling [0.03%]
多级20S蛋白酶体抑制剂研究：结合化学和模拟的综合方法
Soukaina Esslali,Wissal Liman,Kamal Tabti et al.
Soukaina Esslali et al.
In view of the important role of 20S proteasome inhibitors in the treatment of multiple myeloma, a 2D-QSAR study was developed using the Monte Carlo approach for 41 peptide boronic acids (PBA) characterised by the CT-L activity of the human...
In silico identification of DNMT1 inhibitors from the PlantCyc database through computational approach to assess the anti-cancer potential of nutraceutical compounds in breast cancer [0.03%]
通过计算方法鉴定PlantCyc数据库中DNMT1抑制剂以评估天然药物在乳腺癌中的抗癌潜力
Ritika Parashar,Pankaj Taneja
Ritika Parashar
Breast cancer accounts for a disproportionate share of global cancer-related deaths, with 670,000 fatalities and 2.3 million new diagnoses recorded in women during 2022 alone. Existing treatment modalities carry considerable toxicity burden...
Computational analysis of the corrosion inhibition potential of isovitexin: A combined DFT and MD simulation study on aluminum alloy protection [0.03%]
基于DFT和MD模拟的异鼠李素黄酮腐蚀抑制性能计算研究
Kalu D Ogwo,Elizabeth C Nwaokorongwu,Uwaoma C Joseph et al.
Kalu D Ogwo et al.
In this study, Density Functional Theory (DFT), Molecular Dynamics (MD) simulations, Natural Bond Orbital (NBO), and topological analyses were employed to evaluate the corrosion inhibition performance of isovitexin on AA2024 aluminum alloy ...
Theoretical study on manipulating core structure and energy level of non-fused ring electron acceptors in organic solar cells [0.03%]
有机太阳能电池非并环受体核心结构及能级调控的理论研究
Adeel Mubarik,Faiza Shafiq,Xue-Hai Ju
Adeel Mubarik
Non-fused ring electron acceptors (NFREAs) have recently received a lot of interest as a possible alternative to fused-ring acceptors in bulk heterojunction organic solar cells (OSCs) because of their synthetic simplicity and structural tun...
DFT and SCAPS-1D assisted investigation of optoelectronic, thermoelectric, and optimized photovoltaic performance of halide double perovskite K2LiInI6 [0.03%]
基于DFT和SCAPS-1D的卤化物双钙钛矿K2LiInI6的光电子，热电以及光伏性能研究
Hafiz Irfan Ali,Basma A El-Badry,Ahmad Ayyaz et al.
Hafiz Irfan Ali et al.
Halide perovskite-based photovoltaics have urged a significant research community to investigate photovoltaic features due to their exceptional stability, optimal energy gap, and optical response. This study emphasizes the scrutiny of struc...
Multi-step in silico study of potential estrogen receptor alpha modulators: Integrating hierarchical virtual screening, pharmacokinetics, MM-GBSA, molecular dynamics, and DFT studies [0.03%]
基于分层虚拟筛选、药代动力学、MM-GBSA、分子动力学和DFT的多步计算机研究潜在雌激素受体α调制剂
Minakshi Chanda,Akhilesh Gangwar,Agnidipta Das et al.
Minakshi Chanda et al.
Estrogen receptor alpha (ERα) plays a crucial role in the progression and proliferation of BC cells. Although anti-estrogen treatments such as tamoxifen have significantly improved treatment outcomes, but their prolonged use is associated ...
A novel descriptor of molecular graphs and its implications in QSPR studies of antiviral drugs [0.03%]
一种新颖的分子图描述符及其在抗病毒药物QSPR研究中的应用
Munazza Malik,Sadia Noureen
Munazza Malik
Das et al [1] recently proposed a novel descriptor named as augmented Sombor index (ASO), and reported its chemical applicability in hydrocarbons. In present paper, the molecular trees and molecular unicyclic graphs of a fixed order possess...
Dicyanoimidazole (DCI) and Dicyanobenzoimidazole (DCBI) based D-π-A organic dyes as next-generation acceptors for metal-free DSSCs [0.03%]
基于DCI和DCBI的D-π-A有机染料作为金属无自由DSSCs下一代受体
Ananta Panigrahi,Prabhat K Sahu
Ananta Panigrahi
This article introduces a set of ten newly developed D-π-A organic dyes E (1-10), each tuned to improve light harvesting and charge transfer for DSSC applications. These dye molecules have a dithieno[3,2-b:2',3'-d]thiophene π-bridge, flan...