Enzyme sequence optimisation via Gromov-Wasserstein Autoencoders integrating MSA techniques [0.03%]
基于MSA技术集成的Gromov-Wasserstein自编码器的酶序列优化
Xuze Wang,Yangyang Li,Xiancong Hou et al.
Xuze Wang et al.
Enzyme sequence design has always been a challenging task, particularly in optimising key properties such as enzyme solubility, stability, and activity. This study proposes an innovative approach by utilising a variational autoencoder (VAE)...
Development of novel benzamide class I selective lysine deacetylase inhibitors as potent anticancer agents [0.03%]
一类新型苯甲酰胺类组I选择性赖氨酸去乙酰化酶抑制剂作为潜在的抗肿瘤药物的研究与发展
Jason H Gill,Jonathan D Sellars,Paul G Waddell et al.
Jason H Gill et al.
Small molecule inhibitors of lysine deacetylases (KDACs), exemplified by histone deacetylases (HDACs), exhibit significant promise as cancer therapeutics. Using a modular combinatorial chemistry approach, a novel class of KDAC inhibitors (K...
Identification of chemical scaffolds for targeting ubiquitin-specific protease 11 (USP11) through high-throughput virtual screening [0.03%]
基于高通量虚拟筛选的泛素特异性蛋白酶11(USP11)小分子抑制剂化学骨架的发现与确证
Hobin Lee,Sunghoon Hurh,Soomin Kang et al.
Hobin Lee et al.
USP11 is a promising therapeutic target implicated in Alzheimer's disease and various cancers; however, no specific inhibitors are currently available, with the only known inhibitor being mitoxantrone, which primarily targets topoisomerase ...
Discovery of bis-thiourea derivatives as potent tyrosinase inhibitors: combined experimental and computational study [0.03%]
双硫脲衍生物作为高效酪氨酸酶抑制剂的研究：结合实验和计算的方法
Sahachai Sabuakham,Sutita Nasoontorn,Napat Nuramrum et al.
Sahachai Sabuakham et al.
Tyrosinase, a key enzyme in melanin synthesis, serves as a primary target for developing depigmenting agents. The search for novel tyrosinase inhibitors is needed due to the adverse effects of current inhibitors. This study evaluated 16 bis...
Design, synthesis, and antiproliferative activity of new 5-ethylsulfonyl-indazole-3-carbohydrazides as dual EGFR/VEGFR-2 kinases inhibitors [0.03%]
新型5-乙磺酰基吲唑-3-碳二亚胺类化合物的设计、合成及作为EGFR/VEGFR-2激酶抑制剂的抗增殖活性研究
Lamya H Al-Wahaibi,Hesham A Abou-Zied,Mohamed A Mahmoud et al.
Lamya H Al-Wahaibi et al.
A novel series of 5-ethylsulfonyl-indazole-3-carbohydrazides 7a-o, serving as dual inhibitors of EGFR and VEGFR-2 was developed. The antiproliferative effects of compounds 7a-o were assessed against four cancer cell lines via the MTT assay....
Identification of potent inhibitors of potential VEGFR2: a graph neural network-based virtual screening and in vitro study [0.03%]
基于图神经网络的虚拟筛选及体外实验鉴定潜在VEGFR2强效抑制剂
Shengzhen Hou,Shuning Diao,Yuxiang He et al.
Shengzhen Hou et al.
VEGFR2 is a transmembrane tyrosine kinase receptor expressed on vascular endothelial cells and is closely associated with tumour cell growth. A comparison of traditional Chinese medicines and natural products with existing VEGFR2 inhibitors...
Synergistic optimizations of efficacy and membrane permeability of IRAK4 inhibitors: identifying new lead compounds for anti-inflammatory therapeutics [0.03%]
IRAK4抑制剂的疗效和膜通透性协同优化：寻找新的抗炎先导化合物
Kewon Kim,Ahyoung Jang,Hyeonsoo Han et al.
Kewon Kim et al.
Interleukin-1 receptor-associated kinase 4 (IRAK4) is a serine/threonine kinase that plays a pivotal role in immune signalling and cytokine regulation, making it a compelling target for the treatment of inflammatory and autoimmune diseases....
Identification of a novel and high affinity MIF inhibitor via structure-based pharmacophore modelling, molecular docking, molecular dynamics simulations, and biological evaluation [0.03%]
基于结构的药效团建模、分子对接、分子动力学模拟和生物评价鉴定一种新型高亲和力MIF抑制剂
Shang Zhu,Shudan Yang,Yao Chen et al.
Shang Zhu et al.
Macrophage migration inhibitory factor (MIF) plays a crucial role in disrupting immune homeostasis and was overexpressed in immune cells. The inhibitors of MIF inhibit the release of inflammatory factors to treat sepsis. Herein, a series of...
Unlocking the potential of trifluoromethyl pyrrole derivatives in chronic wounds management: rapid synthesis, structural insights, and potent antimicrobial activity [0.03%]
开发三氟甲基吡咯衍生物治疗慢性伤口的潜力：快速合成、结构见解和强大的抗菌活性
Rafaela Vrabie,Mariana Pinteala,Cristina M Al-Matarneh et al.
Rafaela Vrabie et al.
Using a one-pot, three-component approach, we synthesised 25 dihydropyrrol-2-one and two 5-oxo-2,5-dihydrofuran compounds, each featuring two trifluoromethyl groups. This method emphasises timeliness and cost-effectiveness, crucial in drug ...
Exploring structure-activity relationships of pyrrolyl diketo acid derivatives as non-nucleoside inhibitors of terminal deoxynucleotidyl transferase enzyme [0.03%]
探究吡咯二酮酸衍生物作为末端脱氧核苷酸转移酶的非核苷抑制剂的构效关系
Valentina Noemi Madia,Nadia Garibaldi,Davide Ialongo et al.
Valentina Noemi Madia et al.
Terminal deoxynucleotidyl transferase (TdT) is overexpressed in some cancer types, where it drives the mutagenic repair of double strand breaks through non canonical non-homologous end joining pathway. The TdT enzyme belongs to the X family...