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Deciphering the sequence-dependent unfolding pathways of an RNA pseudoknot with steered molecular dynamics [0.03%] 利用受力分子动力学揭示RNA假结的序列依赖性解折叠路径
Akansha Pandit,Shubham Srivastava,Neeraj Kumar et al. Akansha Pandit et al.
Programmed ribosomal frameshifting in Simian retrovirus-1 (SRV-1) is sensitive to the mechanical properties of an RNA pseudoknot. Unravelling these mechanical intricacies via unfolding reveals fundamental insights into their structural dyna...
Exploring the anti-diabetic potential of the Vigna sesquipedalis using in vitro, in vivo and computational models [0.03%] 基于体外、体内和计算模型探讨伏尼塞斯克迪利亚的抗糖尿病潜力
Hammad Ahmad,Ashraf Ullah Khan,Waqas Alam et al. Hammad Ahmad et al.
Vigna sesquipedalis is traditionally used for the treatment of various disorders including diabetes but without scientific rational. Therefore, the current study was designed to evaluate its anti-diabetic potential. Antioxidant activity was...
Synthesis, TD-DFT calculations, molecular docking and ADME studies of new spiro-oxindole derivatives containing 5(4H)-oxazolone as anti-viral and anti-bacterial agents [0.03%] 新型螺氧吲哚衍生物的合成、TD-DFT计算、分子对接及ADME研究（含5(4H)-噁唑酮抗病毒和抗菌剂）
N Madadi Mahani,H Hamidian,S Fozooni et al. N Madadi Mahani et al.
Spiro pyrrolidine oxindole and oxazolone compounds have been widely used in medicinal chemistry. They can show anti-viral, anti-diabetic, anti-cancer, anti-bacterial, anti-stress, anti-allergic, and anti-inflammatory effects. The 1,3-dipola...
Convolidine as potent BACE1 inhibitor for Alzheimer's disease; in-silico coupled with in-vitro assessment [0.03%] 一种新的老年痴呆病治疗药物Convolidine的开发——基于计算和实验的BACE1抑制剂研究
Anuroopa G Nadh,M Jitha Kunhikrishnan,Vishal Ravi et al. Anuroopa G Nadh et al.
Alzheimer's Disease is a chronic progressive neurodegenerative disorder characterized by impaired intellect and cognitive functions. Beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) plays a pivotal role in the pathogenesis of A...
From closed to open: three dynamic states of membrane-bound cytochrome P450 3A4 [0.03%] 从关闭到打开：膜结合细胞色素P450 3A4的三种动态状态
Vera A Spanke,Valentin J Egger-Hoerschinger,Veronika Ruzsanyi et al. Vera A Spanke et al.
Cytochrome P450 3A4 (CYP3A4) is a membrane bound monooxygenase. It metabolizes the largest proportion of all orally ingested drugs. Ligands can enter and exit the enzyme through flexible tunnels, which co-determine CYP3A4's ligand promiscui...
Molecular docking, dynamics simulations, and in vivo studies of gallic acid in adenine-induced chronic kidney disease: targeting KIM-1 and NGAL [0.03%] 没食子酸分子对接、动态模拟及在腺嘌呤诱导的慢性肾病中的体内研究：针对KIM-1和NGAL的目标
Momita Rani Baro,Manas Das,Leena Das et al. Momita Rani Baro et al.
Gallic acid (GA), a naturally occurring compound with antioxidant, anti-inflammatory, anti-apoptotic, and regenerative properties, has gained attention for its potential protective role against kidney dysfunction and diseases, though its th...
Multi-targeted benzylpiperidine-isatin hybrids: Design, synthesis, biological and in silico evaluation as monoamine oxidases and acetylcholinesterase inhibitors for neurodegenerative disease therapies [0.03%] 多靶点的苯甲哌啶-异亮氨酸杂交化合物：作为单胺氧化酶和乙酰胆碱酯酶抑制剂用于神经退行性疾病治疗的设计，合成，生物及计算机模拟评价
Nikita Negi,Senthil R Ayyannan,Rati K P Tripathi Nikita Negi
Neurodegenerative diseases (NDDs) like Alzheimer's and Parkinson's, characterized by gradual loss of neuronal structure and function, results in cognitive and motor impairments. These complex disorders involve multiple pathogenic mechanisms...
Computational investigation to identify multi-targeted anti-hyperglycemic potential of substituted 2-Mercaptobenzimidazole derivatives and synthesis of new α-glucosidase inhibitors [0.03%] 取代的2-巯基苯并咪唑衍生物作为多靶点抗高血糖潜力的计算机研究及新型α-葡萄糖苷酶抑制剂的合成
Tanya Waseem,Muhammad Kazim Zargaham,Madiha Ahmed et al. Tanya Waseem et al.
One of the most widespread diseases recognized all over the world is diabetes, accounting for 1.5 million deaths each year. Recent studies have demonstrated benzimidazole derivatives as potential antidiabetic agents. Hence, the present stud...
Discovering promising drug candidates for Parkinson's disease: integrating miRNA and DEG analysis with molecular dynamics and MMPBSA [0.03%] 帕金森病药物候选物的发现：结合miRNA和差异基因分析以及分子动力学和MMPBSA的方法
Bisma Ishtiaq,Rehan Zafar Paracha,Maryum Nisar et al. Bisma Ishtiaq et al.
Parkinson's disease (PD) is a progressive neurological disorder with an increasing prevalence in aging populations. Identifying effective therapeutic targets and treatments remains a critical challenge. This study aimed to discover potentia...
In silico exploration of natural xanthone derivatives as potential inhibitors of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) replication and cellular entry [0.03%] 基于计算探索天然木犀草素衍生物作为潜在的严重急性呼吸综合症冠状病毒2（SARS-CoV-2）复制和细胞进入抑制剂
Vincent A Obakachi,Vaderament-A Nchiozem-Ngnitedem,Krishna K Govender et al. Vincent A Obakachi et al.
The COVID-19 pandemic, caused by SARS-CoV-2, has underscored the urgent need for effective antiviral therapies, particularly against vaccine-resistant variants. This study investigates natural xanthone derivatives as potential inhibitors of...