Identification of coumarin derivatives targeting acetylcholinesterase for Alzheimer's disease by field-based 3D-QSAR, pharmacophore model-based virtual screening, molecular docking, MM/GBSA, ADME and MD Simulation study [0.03%]
基于场的三维定量构效关系，药效团模型虚拟筛选，分子对接，MM/GBSA，ADME和MD模拟研究识别香豆素衍生物靶向乙酰胆碱酯酶治疗阿尔茨海默病的目标化合物
Bikram Saha,Agnidipta Das,Kailash Jangid et al.
Bikram Saha et al.
Alzheimer's disease (AD) leads to gradual memory loss including other compromised cognitive abilities. Acetylcholinesterase (AChE), an important biochemical enzyme from the cholinesterase (ChE) family, is recognized as primary pharmacologic...
Specific binding of G-quadruplex in SARS-CoV-2 RNA by RHAU peptide [0.03%]
RHAU肽通过特异性结合SARS-CoV-2 RNA的G-四链体结构实现新冠病毒RNA的调控作用
Le Tuan Anh Nguyen,Thao Thu Thi Nguyen,Dung Thanh Dang
Le Tuan Anh Nguyen
G-quadruplexes (G4s) are reported to present on the SARS-CoV-2 RNA genome and control various viral activities. Specific ligands targeting those viral nucleic acid structures could be investigated as promising detection methods or antiviral...
Targeting EGFR allosteric site with marine-natural products of Clathria Sp.: A computational approach [0.03%]
针对Clathria Sp.的海洋天然产物对EGFR别构位点进行研究：一种计算方法
Nurisyah,Dwi Syah Fitra Ramadhan,Ratnasari Dewi et al.
Nurisyah et al.
The EGFR-C797S resistance mutation to third-generation drugs has been overcome by fourth-generation inhibitors, allosteric inhibitors, namely EAI045 and has reached phase 3 clinical trials, so the Allosteric Site is currently an attractive ...
The active site of the SGNH hydrolase-like fold proteins: Nucleophile-oxyanion (Nuc-Oxy) and Acid-Base zones [0.03%]
SGNH水解酶样折叠蛋白的活性位点：亲核-氧阴离子（Nuc-Oxy）和酸碱区
Konstantin Denessiouk,Alexander I Denesyuk,Sergei E Permyakov et al.
Konstantin Denessiouk et al.
SGNH hydrolase-like fold proteins are serine proteases with the default Asp-His-Ser catalytic triad. Here, we show that these proteins share two unique conserved structural organizations around the active site: (1) the Nuc-Oxy Zone around t...
Integrative modeling of JCVI-Syn3A nucleoids with a modular approach [0.03%]
采用模块化方法对JCVI-Syn3A核区进行整合建模
David S Goodsell,Ludovic Autin
David S Goodsell
A lattice-based method is presented for creating 3D models of entire bacterial nucleoids integrating ultrastructural information cryoelectron tomography, genomic and proteomic data, and experimental atomic structures of biomolecules and ass...
Natural flavonoid pectolinarin computationally targeted as a promising drug candidate against SARS-CoV-2 [0.03%]
天然黄酮pectolinarin被计算定位为有希望的抗SARS-CoV-2药物候选者
Mukta Rani,Amit Kumar Sharma,R S Chouhan et al.
Mukta Rani et al.
Coronavirus disease-2019 (COVID-19) has become a global pandemic, necessitating the development of new medicines. In this investigation, we identified potential natural flavonoids and compared their inhibitory activity against spike glycopr...
Studying early structural changes in SOS1 mediated KRAS activation mechanism [0.03%]
研究SOS1介导的KRAS激活机制中的早期结构变化
Kirti Bhadhadhara,Vinod Jani,Shruti Koulgi et al.
Kirti Bhadhadhara et al.
KRAS activation is known to be modulated by a guanine nucleotide exchange factor (GEF), namely, Son of Sevenless1 (SOS1). SOS1 facilitates the exchange of GDP to GTP thereby leading to activation of KRAS. The binding of GDP/GTP to KRAS at t...
SAGESDA: Multi-GraphSAGE networks for predicting SnoRNA-disease associations [0.03%]
SAGESDA: 用于预测SnoRNA-疾病关联的多图GraphSAGE网络
Biffon Manyura Momanyi,Yu-Wei Zhou,Bakanina Kissanga Grace-Mercure et al.
Biffon Manyura Momanyi et al.
Over the years, extensive research has highlighted the functional roles of small nucleolar RNAs in various biological processes associated with the development of complex human diseases. Therefore, understanding the existing relationships b...
Probing the ligand binding specificity of FNBP4 WW domains and interaction with FH1 domain of FMN1 [0.03%]
探究FNBP4WW结构域的配体结合特异性及其与FMN1的FH1结构域的相互作用
Shubham Das,Sankar Maiti
Shubham Das
Formins are a group of actin-binding proteins that mediate nascent actin filament polymerization, filament elongation, and barbed end-capping function, thereby regulating different cellular and developmental processes. Developmental process...
Unraveling the versatility of human serum albumin - A comprehensive review of its biological significance and therapeutic potential [0.03%]
人类血清白蛋白的多功能性研究——其生物学意义和治疗潜力的全面综述
Sajda Ashraf,Hina Qaiser,Sumayya Tariq et al.
Sajda Ashraf et al.
Human serum albumin (HSA) is a multi-domain macromolecule with diverse ligand binding capability because of its ability to allow allosteric modulation despite being a monomeric protein. Physiologically, HSA act as the primary carrier for va...