AI-assisted molecular docking and molecular dynamics simulations for predicting off-target effects of AKT1 ATP-competitive inhibitors [0.03%]
人工智能辅助分子对接和分子动力学模拟预测AKT1竞争性抑制剂脱靶效应
Juan Huang,Yuxue Pan,Fangfang Fan et al.
Juan Huang et al.
AKT1 is a member of the AGC kinase family and represents a key therapeutic target in cancer. Although ATP-competitive compounds can act as potent inhibitors of AKT1, they may also exhibit off-target interactions with other kinases in the PI...
The multifaceted nature of mollusk shell proteins: a complex interplay of protein sequence, function, and biomineralization [0.03%]
软体动物珍珠质蛋白的多样性：蛋白质序列、功能和生物矿化的复杂相互作用
Pratibha Sharma,Lakshay Malhotra,Rajinder K Dhamija et al.
Pratibha Sharma et al.
Mollusk shell formation represents a complex biomineralization process governed by diverse shell proteins, yet their sequence-structure-function relationships remain incompletely understood. We have presented a comprehensive bioinformatic s...
Biophysical analysis reveals low‑affinity, multivalent interactions and conformational modulation of the SARS‑CoV‑2 nucleocapsid protein by berberine and palmatine [0.03%]
生物物理分析揭示小檗碱和棕榈碱与SARS-CoV-2核衣壳蛋白的低亲和力、多价相互作用及构象调节作用
Tracey-Lee Vermaak,Salerwe Mosebi,Samantha Gildenhuys
Tracey-Lee Vermaak
The Nucleocapsid (N) protein of the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) is an intrinsically dynamic, multifunctional protein critical for viral replication, RNA binding and the immune response. A consensus sequence ...
Functional implications of SNPs in spliceosomal network: a structural systems biology approach [0.03%]
剪接体网络中SNPs的功能影响：一种结构系统生物学方法
Datta Darshan V M,Vishnu S M Ammineni,Sai Sanwid Pradhan et al.
Datta Darshan V M et al.
Spliceosome is a dynamic macromolecular complex responsible for splicing precursor mRNA. Single Nucleotide Polymorphisms (SNPs) in spliceosomal proteins have been implicated in various diseases. Mutational studies and high-resolution struct...
Integrated docking, molecular dynamics, and Markov state modelling reveal epigenetic target engagement by anti-obesity drugs [0.03%]
整合对接、分子动力学和马尔可夫状态模型揭示抗肥胖药物的表观遗传靶标 Engagement
Deema Kamal Sabir
Deema Kamal Sabir
Epigenetic regulators such as DNA methyltransferase 3 alpha (DNMT3A), p300 histone acetyltransferase (HAT), and histone deacetylase 3 (HDAC3) govern adipocyte differentiation, lipid metabolism, and metabolic memory, contributing to obesity ...
NSP15 in SARS-CoV-2: ADPRP macrodomain regulation and small-molecule inhibition [0.03%]
SARS-CoV-2的NSP15：ADPRP宏域调节和小分子抑制作用
Hira Singh Gariya,Anurag Singh,Raja Mani Tripathi et al.
Hira Singh Gariya et al.
SARS-CoV-2 endoribonuclease NSP15 (NendoU) requires tight regulation within the replication-transcription complex (RTC); however, no viral protein has been described to date that regulates its activity. We demonstrate here that NSP3 ADP-rib...
Mu-opioid receptor activation by methamphetamine metabolite 4-hydroxyamphetamine: a computational insight into a potential alternative addiction pathway [0.03%]
甲基苯丙胺代谢产物4-羟基苯乙胺激活μ型阿片受体的分子机制及潜在成瘾作用研究
Anushanga Amarasinghe Rodrigo,Ranga Srinath Jayakody
Anushanga Amarasinghe Rodrigo
Methamphetamine addiction remains a significant global health concern, yet its molecular mechanisms remain incompletely understood. Methamphetamine and its major metabolite, 4-hydroxyamphetamine (4HAMP), can readily cross the blood-brain ba...
Structure-driven steric occlusion of BCL-2 by an RNA origami Traptamer [0.03%]
结构驱动的BCL-2立体排斥RNA折纸Traptamer
Mohamed Elsisi,Mai M Labib
Mohamed Elsisi
The BCL-2 family of anti-apoptotic proteins, particularly BCL-2, BCL-xL, and MCL-1, are key drivers of cancer cell survival and therapeutic resistance. While small-molecule inhibitors like venetoclax have shown success, issues with selectiv...
From structure to function: conformational dynamics and differential binding of substrates in tri18 acyltransferase during harzianum A biosynthesis [0.03%]
从结构到功能：三醇酰基转移酶在哈氏素A生物合成过程中的构象动态及其底物选择性结合机制
Divya Sharma,Razak Hussain,Mushtaq Ahmed et al.
Divya Sharma et al.
Trichothecenes are secondary metabolites synthesized by insects, plants, and diverse fungal genera, including Trichoderma species. Fungal acyl/acetyltransferases of the BAHD family contain an evolutionarily conserved HXXXD motif in their ce...
Identification of human T lymphotropic virus type-1 p30 protein phosphorylations and computational analysis of their effect on intrinsically disordered nature of p30 [0.03%]
人T细胞淋巴瘤病毒I型p30蛋白磷酸化位点鉴定及对其内在无序性影响的计算分析
Krittika Nag,Lukkani Laxman Kumar,Nikoloz Shkriabai et al.
Krittika Nag et al.
Human T-lymphotropic virus (HTLV-1), a delta retrovirus, encodes for accessory proteins in addition to structural and enzymatic proteins. p30, an HTLV-1 accessory protein, contributes to viral persistence and pathogenesis. p30 is a multifun...