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Theoretical investigation of AKT1 mutations in breast cancer: a computational approach to structural and functional insights [0.03%]
乳腺癌中AKT1突变的理论研究——一种计算方法获得结构和功能见解的方法
Balu Kamaraj,George Priya Doss C
Balu Kamaraj
Breast cancer is a complex disease primarily driven by genetic mutations that disrupt crucial signaling pathways, with the AKT1 gene playing a central role in its progression. This study explores the impact of AKT1 mutations using Whole Exo...
Decoding the multifunctional potential of ursolic acid: antioxidant, antiproliferative, molecular dynamics, and biodegradability evaluations of a mangrove-derived terpenoid [0.03%]
乌索酸的多功能潜力解读：一种红树来源倍半萜类化合物的抗氧化、抗增殖、分子动力学及生物可降解性评价
Anaikutti Parthiban,Veeraragavan Sachithanandam,Perumal Lalitha et al.
Anaikutti Parthiban et al.
Excoecaria agallocha L, a mangrove plant widely used in traditional medication in India, was the focus of this study to evaluate its antioxidant, anticancer, structural, dynamic, and biodegradability properties of its bioactive compound, ur...
OPTUNA optimization for predicting chemical respiratory toxicity using ML models [0.03%]
基于机器学习模型的化学呼吸道毒性预测的OPTUNA优化方法研究
Eman Shehab,Hamada Nayel,Mohamed Taha
Eman Shehab
Predicting molecular toxicity is an important stage in the process of drug discovery. It is directly related to medical destiny and human health. This paper presents an enhanced model for chemical respiratory toxicity prediction. It used a ...
Anticancer potential of novel benzothiazolyl piperidine-3-carboxamide derivatives as CDKs and VEGFR2 multi-target kinase inhibitors [0.03%]
一类新型苯并噻唑环哌啶甲酰胺衍生物的抗肿瘤潜力及其作为多靶点激酶抑制剂的作用机制研究
Obaid Afzal,Ali Altharawi,Safar M Alqahtani et al.
Obaid Afzal et al.
The inhibition of cyclin-dependent kinases is a viable anticancer therapy due to their critical function in regulating cell cycle progression and transcription. The present study intended to design novel benzothiazolyl piperidine-3-carboxam...
Structure-based discovery of novel non-covalent small molecule inhibitors of USP30 [0.03%]
基于结构的新型非共价小分子USP30抑制剂发现
Padmanabhan Anbazhagan,Jothi Anantharajan,Justina Fulwood et al.
Padmanabhan Anbazhagan et al.
Ubiquitin-specific proteases (USPs) are crucial regulators of protein degradation pathways, influencing diverse cellular processes and disease mechanisms. Among them, USP30 plays a pivotal role in mitochondrial quality control and has been ...
Rational molecular design of novel class-III peptidic antagonists to competitively disrupt human PPARδ self-binding peptide [0.03%]
一类新型肽类拮抗剂的合理分子设计及其竞争性破坏人PPARδ自我结合肽的研究
Yue Peng,Zilong Li,Yunyi Zhang et al.
Yue Peng et al.
Human peroxisome proliferator-activated receptor-δ (PPARδ) belongs to the nuclear receptor PPAR family that plays central roles in the regulation of glucose and lipid homeostasis and has also been implicated in cell proliferation, differe...
MiR-146/TNF-α/IL-6/osteocalcin crosstalk in anti-rheumatic potential of Galleria mellonella hemolymph from computational molecular modeling to in-vivo validation [0.03%]
基于计算分子建模的蚕豆虫血淋巴抗风湿潜在作用机制及体内验证：MiR-146/TNF-α/IL-6/骨钙素串扰网络分析
Sara M Ahmed,Elham Ali,Amina R Ali et al.
Sara M Ahmed et al.
Rheumatoid arthritis (RA) is an inflammatory autoimmune illness that persistently and recurrently affects joints. In RA, miR-146a functions as a key regulator, modulating inflammation by targeting and downregulating cytokines that promote i...
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...