Pharmacoinformatics approach for type 2 diabetes mellitus therapeutics using phytocompounds from Costus genus: an in-silico investigation [0.03%]
基于姜科属药用化合物的2型糖尿病药物治疗的药学信息学方法：一项基于计算机的研究
Drashti Bhavsar,Suraj Kutre,Priti Shikhare et al.
Drashti Bhavsar et al.
Type 2 Diabetes Mellitus (T2DM), as a significant health concern globally, particularly in India, underscoring the vital need for effective therapeutics. Current drug therapies for T2DM may have limitations, leading researchers to explore n...
Enhancing bezlotoxumab binding to C. difficile toxin B2: insights from computational simulations and mutational analyses for antibody design [0.03%]
计算模拟和突变分析在贝zeltoxumab结合C.difficile毒素B2的优化及抗体设计中的应用启示
Kun Karnchanapandh,Kamonpan Sanachai,Rungtiva P Poo-Arporn et al.
Kun Karnchanapandh et al.
Clostridioides difficile infection (CDI) is a significant concern caused by widespread antibiotic use, resulting in diarrhea and inflammation from the gram-positive anaerobic bacterium C. difficile. Although bezlotoxumab (Bez), a monoclonal...
Describing the ligandin properties of Plasmodium falciparum and vivax glutathione transferase towards bromosulfophthalein from empirical and computational modelling viewpoints [0.03%]
基于实证和计算模型的疟原虫谷胱甘肽转移酶对溴磺酚的配体结合性质研究
Olalekan Onisuru,Ikechukwu Achilonu
Olalekan Onisuru
Research has spotlighted glutathione transferase (GST) as a promising target for antimalarial drug development due to its pivotal role in cellular processes, including metabolizing toxins and managing oxidative stress. This interest arises ...
Machine learning-based prediction of proteins' architecture using sequences of amino acids and structural alphabets [0.03%]
基于机器学习的蛋白质结构预测：使用氨基酸序列和结构字母表的方法
Jad Abbass,Charles Parisi
Jad Abbass
In addition to the growth of protein structures generated through wet laboratory experiments and deposited in the PDB repository, AlphaFold predictions have significantly contributed to the creation of a much larger database of protein stru...
An integrated network pharmacology approach to discover therapeutic mechanisms of Commiphora wightii for the treatment of Bell's palsy [0.03%]
基于网络药理学的乳香治疗面瘫的作用机制研究及其镇痛作用分子机理研究
Ayesha Tabassum,Habibullah Nadeem,Farrukh Azeem et al.
Ayesha Tabassum et al.
Bell's palsy (BP) can result in facial paralysis. Inflammation or injury to the cranial nerves that regulate the facial muscles is primarily responsible for that disease. Commiphora wightii remains recognized as a cure for a few human ailme...
Computational insights into dynamics and conformational stability of N-acetylmannosamine kinase mutations [0.03%]
乙酰.man型甘胺胺激酶突变体动态及构象稳定性的计算研究
Ashraf B Abdel-Naim,Pawan Kumar,Mohammed A Bazuhair et al.
Ashraf B Abdel-Naim et al.
The activity of UDP-GlcNAc 2-epimerase/ManNAc kinase (GNE) is essential for the biosynthesis of sialic acid, which is involved in cellular processes in health and diseases. GNE contains an N-terminal epimerase domain and a C-terminal kinase...
Discovery of lupus nephritis targeted inhibitors based on De novo molecular design: comprehensive application of vinardo scoring, ADMET analysis, and molecular dynamics simulation [0.03%]
基于从头分子设计的狼疮性肾炎靶向抑制剂的发现：Vinardo评分、ADMET分析和分子动力学模拟的综合应用
Kaiyuan Zhang,Yingkai Tang,Haiyue Yu et al.
Kaiyuan Zhang et al.
Lupus Nephritis (LN) is an autoimmune disease affecting the kidneys, and conventional drug studies have limitations due to its imprecise and complex pathogenesis. Therefore, the aim of this study was to design a novel Lupus Nephritis-target...
Exploring the role of TLK2 mutation in tropical calcific pancreatitis: an in silico and molecular dynamics simulation study [0.03%]
TLK2突变在热带钙化性胰腺炎中作用的探究：基于计算和分子动力学模拟的研究
Ashish Shrivastava,Sri Krishna Jayadev Magani,Kiran Bharat Lokhande et al.
Ashish Shrivastava et al.
Tropical calcific pancreatitis (TCP) is a juvenile form of non-alcoholic chronic pancreatitis seen exclusively in tropical countries. The disease poses a high risk of complications, including pancreatic diabetes and cancer, leading to signi...