Composition analysis, QSAR, molecular docking, molecular dynamics simulation and ADMET profiles of Citrus aurantium fruit essential oil compounds as inhibitors of NF-κB and MAPK in brain injury [0.03%]
枳壳精油单体抑制NF-κB和MAPK的成分分析、QSAR研究、分子对接、分子动力学模拟及ADMET性质预测
Femi Abiola Ogunleye,Peace Osebhue Abhulimen,Abiola Olajumoke Oyedeji et al.
Femi Abiola Ogunleye et al.
Brain injury represents a major global health challenge, marked by complex pathophysiological mechanisms involving secondary neuroinflammation driven by NF-κB and MAPK pathway activation. Despite its clinical significance, no effective the...
SPLiNet: Lightweight prediction of protein-RNA interaction sites by integrating a structure-aware protein language model with a dual-branch network [0.03%]
基于结构感知的蛋白质语言模型与双分支网络集成的轻量级预测蛋白-RNA互作位点方法
Hongyang Ye,Changrong Zheng,Lei Wang et al.
Hongyang Ye et al.
Protein-RNA interactions are central to post-transcriptional regulation, yet residue-level identification of RNA-binding sites remains challenging. Sequence-based predictors often have limited ability to capture long-range dependencies, whe...
A machine learning and physics-informed framework for predictive modeling of gemcitabine nanocomposite cytotoxicity [0.03%]
基于机器学习和物理信息的吉西他滨纳米复合物细胞毒性的预测模型框架
Sonia Fathi-Karkan,Abbas Rahdar
Sonia Fathi-Karkan
Background: Gemcitabine is an important chemotherapeutic agent that suffers from poor bioavailability and drug resistance. Although the nanocomposite delivery systems are highly promising, their optimization for efficient...
Computational dissection of sarco/endoplasmic reticulum Ca²⁺-ATPase 2b C-Terminal extension autoinhibition and its therapeutic potential in Darier's disease [0.03%]
腔膜/内质网Ca²⁺-ATP酶2b羧端自抑制的计算解析及其在Darier病治疗中的潜在作用
Rulong Ma,James M Briggs
Rulong Ma
The sarco/endoplasmic reticulum Ca²⁺-ATPase (SERCA) maintains cellular calcium homeostasis by pumping Ca²⁺ from the cytoplasm into the endoplasmic reticulum. Among SERCA isoforms, SERCA2b is unique in possessing a C-terminal extension (...
Investigating pesticide-induced risk in high myopia-related retinal detachment: An integration of machine learning and molecular dynamics simulations [0.03%]
基于机器学习和分子动力学模拟的农药诱导的高度近视相关视网膜脱离风险研究
Jiahao Niu,Runzhe Wang,Junyi Lou et al.
Jiahao Niu et al.
Background: Retinal detachment (RD) progression is influenced by genetic susceptibility, calcium overload-induced neuronal damage and oxidative stress (involving organophosphate pesticides), with high myopia (HM) being it...
Integrated metabolomics and computational pharmacology to reveal the complementary antidiabetic mechanisms of Tithonia-Curcuma-Moringa (TCM) polyherbal [0.03%]
整合代谢组学和计算药理学揭示Tithonia-Curcuma-Moringa（TCM）复方抗糖尿病的互补机制
Muhammad Hermawan Widyananda,Moh Dliyauddin,Noviana Dwi Lestari et al.
Muhammad Hermawan Widyananda et al.
Type 1 diabetes mellitus is a complex metabolic disease that involves various physiological mechanisms. Tithonia diversifolia, Curcuma longa, and Moringa oleifera (TCM) have been proposed as promising antidiabetic plants; however, their com...
Computational identification of AKT1-modulating phytochemicals from Moringa oleifera targeting the PI3K/AKT/mTOR pathway in autism spectrum disorder [0.03%]
摩荚豆中调节AKT1并针对自闭症光谱障碍PI3K/AKT/mTOR途径的植物化学物质的计算识别
Sumreena Mansoor,Khalil Said,Asif Hussain et al.
Sumreena Mansoor et al.
Background: Protein kinase B (AKT1) plays a critical role in neuronal development, synaptic plasticity, and cognitive function. Dysregulation of AKT1 and its associated phosphoinositide 3-kinase/protein kinase B/mammalian...
Opt-DMA-trans: Explainable optimized residual dense-assisted multi-scale attention transformer assisted multi-class nucleic acid-binding proteins (NABP) classification system [0.03%]
基于优化残差密集增强多尺度注意力变换器的核酸结合蛋白分类系统
Paritosh Kumar,Akshay Deepak,Prabhat Kumar et al.
Paritosh Kumar et al.
Nucleic acid binding proteins (NABP) include DNA binding proteins (DBP) and RNA binding proteins (RBP), which play an essential role in gene regulation, transcriptional control, RNA processing and different disease pathways. In order to fig...
Conserved hydrophobic gatekeeper mechanisms in COX-1-like pockets revealed by AI-driven pocket similarity and molecular dynamics simulations of mofezolac [0.03%]
基于AI的口袋相似性和分子动力学模拟揭示莫非唑隆中类似COX-1口袋的保守疏水守门机制
Aimen K Aljoundi,Lucia Sessa,Arkadeep Sarkar et al.
Aimen K Aljoundi et al.
Cyclooxygenase-1 (COX-1, PTGS1) has recently re-emerged as a significant therapeutic target in inflammatory diseases and ovarian cancer, particularly due to its high expression in high-grade serous ovarian carcinoma. Elucidating the structu...
IMCP-net: An imbalance-aware multi-modal contrastive framework for metabolic pathway prediction on NAFLD [0.03%]
一种用于NAFLD代谢途径预测的不平衡感知多模态对比框架(IMCP-net)
Jing Liu,Xinwei Chen,Kun Li et al.
Jing Liu et al.
Non-alcoholic fatty liver disease (NAFLD) entails profound metabolic reprogramming across carbohydrate, amino acid, and lipid pathways. Accurate delineation of these metabolic alterations is hindered by severe class imbalance and heterogene...