Synthesis of novel (R)-carvone-tagged thiazolidinone as anticancer leads: characterization, in vitro antiproliferative evaluation and in silico studies [0.03%]
新型(R)-香芹酮标记硫唑
Yassine Riadi,Obaid Afzal,Shashank Kumar et al.
Yassine Riadi et al.
This work describes the successful synthesis of a series of three novel thiazolidinone-carvone-O-alkyl hybrids through a two-step approach involving heterocyclization and O-alkylation reactions. Comprehensive structural characterization of ...
Elucidating the binding mechanisms of GABA and Muscimol as an avenue to discover novel GABA-mimetic small molecules [0.03%]
阐明GABA和毒麦素的结合机制作为发现新型GABA拟似物小分子的一种途径
Abdul Rashid Issahaku,Anke Wilhelm,Marietjie Schutte-Smith et al.
Abdul Rashid Issahaku et al.
Gamma-aminobutyric acid (GABA) signaling is the principal inhibitory pathway in the central nervous system. It is critical in neuronal cell proliferation and fate determination. Any aberration in GABA inhibition results in psychiatric and n...
Identification of β-cycloidal-derived mono-carbonyl curcumin analogs as potential interleukin-6 inhibitor to treat wound healing through QSAR, molecular docking, MD simulation, MM-GBSA calculation [0.03%]
基于QSAR、分子对接、MD模拟和MM-GBSA计算鉴定β-环状派生单羰基姜黄素类似物作为潜在的白细胞介素-6抑制剂以治疗伤口愈合
Md Shaekh Forid,Rajesh B Patil,Miah Roney et al.
Md Shaekh Forid et al.
Interleukin-6 (IL-6) is a cytokine that involved in the different phases of wound healing. It is responsible for promoting inflammation, regulating tissue repair scar formation, stimulating the production of extracellular matrix components ...
Conformational analysis of lipid membrane mimetics modified with A β42 peptide by Raman spectroscopy and computer simulations [0.03%]
拉曼光谱和计算机模拟结合研究Aβ42修饰的脂质膜模型构象变化
Kahramon Mamatkulov,Siarhei Zavatski,Yersultan Arynbek et al.
Kahramon Mamatkulov et al.
Peptide-lipid interactions play an important role in maintaining the integrity and function of the cell membrane. Even slight changes in these interactions can induce the development of various diseases. Specifically, peptide misfolding and...
Discovery of small molecule entry inhibitors targeting the linoleic acid binding pocket of SARS-CoV-2 spike protein [0.03%]
靶向新冠病毒刺突蛋白亚油酸结合位点的抑制剂的小分子发现
Roshny Prasad,Anil Kadam,Vinitha Vinod Padippurackal et al.
Roshny Prasad et al.
Spike glycoprotein has a significant role in the entry of SARS-CoV-2 to host cells, which makes it a potential drug target. Continued accumulation of non-synonymous mutations in the receptor binding domain of spike protein poses great chall...
Mapping the APOE structurally on missense variants in elderly Brazilians [0.03%]
APOE错义变异在老年巴西人中的结构定位研究
Filipe de Lima Pizzico,Rebeca Beatriz Máximo,Mario Hiroyuki Hirata et al.
Filipe de Lima Pizzico et al.
Cardiovascular diseases (CVDs) pose a significant global health threat, with familial hypercholesterolemia (FH) being a key genetic contributor. The apolipoprotein E (APOE) gene plays a vital role in lipid metabolism, and its variants are a...
Targeting human inosine 5' monophosphate dehydrogenase type 2 for anti-dengue lead identification - a computational approach [0.03%]
针对人型次黄嘌呤核糖核苷酸脱氢酶2类的登革病抗病毒药物筛选及识别 lead identification - 计算方法 접근 karde Computational Approach
Lekshmi Radha Kesavan,Biju Charuvil Kamalan,Sreekumar Sivanandan
Lekshmi Radha Kesavan
Dengue is a rapidly evolving arboviral disease that mainly affects tropical and subtropical regions of the world. The lack of therapeutic drugs and effective vaccines suggests that further resources need to be investigated. The effectivenes...
Mitoxantrone 2HCl's adroit activity against cervical cancer replication and maintenance proteins: a multitargeted approach [0.03%]
米托蒽醌盐酸盐对宫颈癌复制和维持蛋白的巧妙活性作用：一种多靶点策略
Mohammed Ageeli Hakami,Ali Hazazi,Mishal Olayan Alsulami et al.
Mohammed Ageeli Hakami et al.
Cervical cancer poses a significant global health challenge, ranking as the fourth most common cancer among women worldwide and resulting in approximately 300,000 deaths yearly, predominantly caused by high-risk human papillomavirus strains...
Computer-aided drug discovery of c-Abl kinase inhibitors from plant compounds against chronic myeloid leukemia [0.03%]
基于植物化合物的c-Abl激酶抑制剂计算机辅助药物设计及对慢性髓性白血病的作用研究
Mohammed M Alshehri,Neeraj Kumar,Najwa Ahmad Kuthi et al.
Mohammed M Alshehri et al.
Chronic myeloid leukemia (CML) is a hematological malignancy characterized by the neoplastic transformation of hematopoietic stem cells, driven by the Philadelphia (Ph) chromosome resulting from a translocation between chromosomes 9 and 22....
Electric field induced the changes in structure and function of human transforming growth factor beta receptor type I: from molecular dynamics to docking [0.03%]
电场作用下人转化生长因子β受体I型结构和功能变化的分子模拟研究：从分子动力学到分子对接
Xinrui Jin,Xiaochuan Hu,Jiayu Chen et al.
Xinrui Jin et al.
The transforming growth factor beta (TGF-β) signaling pathway is believed to play essential roles in several physiological activities, including cancer. TGF-β receptor type I (TBR-I) is a key membrane receptor protein in the TGF-β signal...