Exploring marine-derived compounds for MET signalling pathway inhibition in cancer: integrating virtual screening, ADME profiling and molecular dynamics investigations [0.03%]
基于虚拟筛选、药代动力学性质评价和分子动力学模拟整合的海洋天然产物抗癌MET信号通路抑制剂研究
A A Alzain,F A Elbadwi,S G A Mohamed et al.
A A Alzain et al.
The MET signalling pathway regulates fundamental cellular processes such as growth, division, and survival. While essential for normal cell function, dysregulation of this pathway can contribute to cancer by triggering uncontrolled prolifer...
Computational explorations of the interaction between laccase and bisphenol A: influence of surfactant and different organic solvents [0.03%]
皂土/聚苯胺复合材料的制备及其对染料亚甲基蓝的吸附性能研究
Y Li,L Chen,J Li et al.
Y Li et al.
Bisphenol A (BPA), as an environmental endocrine disruptor can cause damage to the reproductive, nervous and immune systems. Laccase can be used to degrade BPA. However, laccase is easily deactivated, especially in organic solvents, but the...
Metrics for estimating vapour pressure deviation from ideality in binary mixtures [0.03%]
估算二元混合物的蒸汽压偏差的理想度量标准
A K D Celsie,J M Parnis,T N Brown
A K D Celsie
A novel method is introduced for estimating the degree of interactions occurring between two different compounds in a binary mixture resulting in deviations from ideality as predicted by Raoult's law. Metrics of chemical similarity between ...
Discovery of dual-target natural inhibitors of meprins α and β metalloproteases for inflammation regulation: pharmacophore modelling, molecular docking, ADME prediction, and molecular dynamics studies [0.03%]
用于炎症调节的双靶点金属蛋白酶meprin α和β的天然抑制剂的发现：药效团建模、分子对接、ADME预测及分子动力学研究
L Eltaib,A A Alzain
L Eltaib
Meprins, zinc-dependent metalloproteinases belonging to the metzincin family, have been associated with various inflammatory diseases due to their abnormal expression and activity. In this study, we utilized pharmacophore modelling to ident...
A Nath,P K Ojha,K Roy
A Nath
The fast-increasing number of commercially produced chemicals challenges the experimental ecotoxicity assessment methods, which are costly, time-consuming, and dependent on the sacrifice of animals. In this regard, Quantitative Structure-Pr...
Priority list of potential endocrine-disrupting chemicals in food chemical contaminants: a docking study and in vitro/epidemiological evidence integration [0.03%]
基于对接研究和体外/流行病学证据整合的食品化学污染物潜在内分泌干扰物优先列表
J Ren,T Jin,R Li et al.
J Ren et al.
Diet is an important exposure route of endocrine-disrupting chemicals (EDCs), but many unfiltered potential EDCs remain in food. The in silico prediction of EDCs is a popular method for preliminary screening. Potential EDCs in food were scr...
Quantitative structure-property relationship modelling for predicting retention indices of essential oils based on an improved horse herd optimization algorithm [0.03%]
基于改进的马群算法预测精油保留指数的定量构效关系模型研究
A M Alharthi,D H Kadir,A M Al-Fakih et al.
A M Alharthi et al.
The horse herd optimization algorithm (HOA), one of the more contemporary metaheuristic algorithms, has demonstrated superior performance in a number of challenging optimization tasks. In the present work, the descriptor selection issue is ...
Exploring molecular interactions of potential inhibitors against the spleen tyrosine kinase implicated in autoimmune disorders via virtual screening and molecular dynamics simulations [0.03%]
通过虚拟筛选和分子动力学模拟研究自身免疫性疾病中脾酪氨酸激酶潜在抑制剂的分子间相互作用
S Samanta,M F Sk,S Koirala et al.
S Samanta et al.
The spleen tyrosine kinase (Syk) plays a pivotal role in immune cells' signal transduction mechanism. While fostamatinib, an FDA-approved Syk inhibitor, is currently used to treat immune thrombocytopenia, the search for improved Syk-targete...
Assessing structural insights into in-house arylsulfonyl L-(+) glutamine MMP-2 inhibitors as promising anticancer agents through structure-based computational modelling approaches [0.03%]
基于结构的计算方法评估茋类化合物作为自噬激活剂的抗肿瘤活性及机制研究
S K Baidya,S Banerjee,B Ghosh et al.
S K Baidya et al.
MMP-2 is potentially contributing to several cancer progressions including leukaemias. Therefore, considering MMP-2 as a promising target, novel anticancer compounds may be designed. Here, 32 in-house arylsulfonyl L-(+) glutamines were subj...
Correction [0.03%]
改正错误