Subramaniyan Divya,Priti Talwar,Palaniyandi Ravanan
Subramaniyan Divya
Inositol-requiring enzyme 1 (IRE1α) is one of the key sensors and signaling effectors of the unfolded protein response (UPR), which is essential for preserving endoplasmic reticulum (ER) homeostasis. Dysregulation of IRE1α signaling can l...
The inhibitory mechanisms of PGG, a natural polyphenol enriched with gallate moieties, against Aβ42 amyloid aggregation: A unified experimental and molecular dynamics simulation study [0.03%]
一种富含棓酸基团的天然多酚PGG抑制Aβ42淀粉样蛋白聚集的机制：统一的实验和分子动力学模拟研究
Rong-Zu Nie,Huo-Min Luo,Hang Wang et al.
Rong-Zu Nie et al.
Alzheimer's disease currently affects over 44 million individuals worldwide. Inhibiting Aβ aggregation and preventing the formation of toxic Aβ oligomers were regarded as promising therapeutic approaches. Experimental studies demonstrated...
Ligand-Based Design of Novel Thiazole-Quinazolinone Hybrids with Dual Antimicrobial and Anti-Virulence Activity Targeting Staphylococcal Sortase A [0.03%]
基于配体的设计新型噻唑喹唑啉杂化物联合抗菌和抗毒力作用 targeting 葡萄球菌 sortase A
Shaymaa G Hammad,Dina S Aboul-Magd,Mostafa M Ghorab et al.
Shaymaa G Hammad et al.
The escalating prevalence of antimicrobial resistance necessitates the pursuit of therapeutic strategies that specifically target bacterial virulence factors. Here, we describe the design, synthesis, and biological evaluation of novel thiaz...
A potent novel small molecule GLP-1R agonist identified by rational design and CADD [0.03%]
基于理性设计和计算机辅助药物设计的新颖小分子GLP-1受体激动剂
Jiayu Chen,Yuanshan Yao,Hao Li
Jiayu Chen
Small molecule glucagon-like peptide-1 receptor (GLP-1R) agonists are pursued intensively in the pharmaceutical industry considering their advantages in outstanding patient adherence, cost and productivity relative to injectable ones. A ser...
5,6-Fused heterocycle cholate derivatives as spore germination inhibitors of Clostridioides difficile [0.03%]
具有孢子萌发抑制作用的5,6-稠合杂环胆酸衍生物类芽胞菌艰难梭菌抑制剂
Shiv K Sharma,Jacqueline R Phan,Efren Heredia et al.
Shiv K Sharma et al.
Clostridioides difficile is an anaerobic bacterium that is responsible for most antibiotic-associated cases of diarrhea. Clostridioides difficile infection (CDI) begins with the ingestion of an environmentally stable spore that germinates w...
Conformational restriction of hinge carboxamide leading to potent lactam-based PKMYT1 inhibitors [0.03%]
含铰链羰基的环酰胺类PKMYT1抑制剂的构象约束研究
Yazhou Wang,Xiaomin Wang,Chao Wang et al.
Yazhou Wang et al.
Through structure-based design to optimize protein kinase membrane-associated tyrosine/threonine 1 (PKMYT1) inhibitors, we developed two distinct conformational restriction strategies: intermolecular hydrogen bonding and cyclization. The hi...
Discovery of novel olaparib-β-carboline hybrids for treating BRCA-deficient triple negative breast cancer [0.03%]
用于治疗BRCA缺陷型三阴性乳腺癌的新型奥拉帕利-β-咔啉衍生物的研究发现
Xiaojuan Yang,Tong Shen,Liqiang Wu
Xiaojuan Yang
PARP inhibitors exert effects synergistically with DNA damage agents; therefore, the present work focused on designing and synthesizing novel olaparib-β-carboline hybrids for the treatment of BRCA-deficient TNBC. Among synthesized compound...
Structure-guided identification of a PrPC-binding peptide derived from Brucella abortus Hsp60 for receptor-mediated mucosal targeting [0.03%]
结构导向鉴定出来的布鲁氏热休克蛋白60片段多肽与PrPc的结合及黏膜受体介导靶向递送研究
Hong-Anh Pham,Quoc-Gia Mai,Thuan-Thien Dinh et al.
Hong-Anh Pham et al.
Here, we report the structure-guided identification pipeline of a novel PrPC-binding peptide, PEP1, derived from Brucella abortus Hsp60 through computational docking. Computational modeling predicted that PEP1 engages the PrPC binding inter...
Synthesis and evaluation of 5-phenoxylmethyl-1,3,4-oxadiazol-2-ones/oxadiazole-2-thiones as potent urease inhibitors [0.03%]
5-苯氧基甲基-1,3,4-噁二唑-2-酮/噁二唑-2-噻烷的合成及作为尿酶抑制剂的研究
Meng-Jing Xiao,Yi-Ning Wang,Liang-Chao Yuan et al.
Meng-Jing Xiao et al.
A serial of oxadiazol-2-ones/oxadiazole-2-thiones were designed, synthesized and evaluated as urease inhibitors. Out of these compounds, oxadiazole-2-thiones showed excellent inhibition against urease with twenty-two showing higher potency ...
An endoplasmic reticulum-targeted near-infrared fluorescent probe for selective imaging of hypochlorous acid [0.03%]
一种靶向内质网的近红外荧光探针用于次氯酸的选择性成像研究
Leqin Cheng,Mengjuan Shi,Sijie Li et al.
Leqin Cheng et al.
Hypochlorous acid (HClO), as a key component of endogenous reactive oxygen species, plays a critical role in endoplasmic reticulum (ER) homeostasis regulation. Its dynamic imbalance is closely associated with pathological processes such as ...