Predicting cytotoxicity of engineered nanoparticles using regularized regression models: an in silico approach [0.03%]
采用正则化回归模型预测纳米材料的细胞毒性：一种基于计算机模拟的方法
A Valeriano,F Bondaug,I Ebardo et al.
A Valeriano et al.
The widespread application of engineered nanoparticles (NPs) in various industries has demonstrated their effectiveness over the years. However, modifications to NPs' physicochemical properties can lead to toxicological effects. Therefore, ...
Synthesis, biological evaluation and in silico studies of novel thiadiazole-hydrazone derivatives for carbonic anhydrase inhibitory and anticancer activities [0.03%]
新型噻二唑腙衍生物的合成、生物评价及计算研究：碳酸酐酶抑制和抗肿瘤活性
H E Bostancı,U A Çevik,R Kapavarapu et al.
H E Bostancı et al.
Thiadiazole and hydrazone derivatives (5a-5i) were synthesized and their chemical structures were verified and described by 1H NMR, 13C NMR, and HRMS spectra. Three cancer cell lines (MCF-7, MDA, and HT-29) and one healthy cell line (L929) ...
Novel molecular hybrid geometric-harmonic-Zagreb degree based descriptors and their efficacy in QSPR studies of polycyclic aromatic hydrocarbons [0.03%]
新型分子杂化几何-调和-Zagreb度量基描述符及其在多环芳烃QSPR研究中的有效性
M Arockiaraj,D Paul,J Clement et al.
M Arockiaraj et al.
The physicochemical characteristics of polycyclic aromatic compounds critical to environmental modelling such as octanol partition coefficients, solubility, lipophilicity, polarity and several equilibrium constants are functions of their un...
Predictive profiling of gram-negative antibiotics in CagA oncoprotein inactivation: a molecular dynamics simulation approach [0.03%]
基于分子动力学模拟的CagA致癌蛋白失活的抗菌药物预测研究
N Varshney,D Kashyap,S K Behra et al.
N Varshney et al.
Gastric cancer (GC) is the fifth most prevalent form of cancer worldwide. CagA - positive Helicobacter pylori infects more than 60% of the human population. Moreover, chronic infection of CagA-positive H. pylori can directly affect GC incid...
Design and experimental validation of the oxazole and thiazole derivatives as potential antivirals against of human cytomegalovirus [0.03%]
设计和实验验证用于抗人巨细胞病毒的潜在药物恶唑衍生物和噻唑衍生物的有效性
V Kovalishyn,O Severin,M Kachaeva et al.
V Kovalishyn et al.
QSAR studies of a set of previously synthesized azole derivatives tested against human cytomegalovirus (HCMV) were performed using the OCHEM web platform. The predictive ability of the classification models has a balanced accuracy (BA) of 7...
Utilizing machine learning techniques to predict the blood-brain barrier permeability of compounds detected using LCQTOF-MS in Malaysian Kelulut honey [0.03%]
基于马来西亚 kelulut 蜂蜜中 LC-QTOF-MS 检测到的化合物利用机器学习技术预测其血脑屏障通透性
R Edros,T W Feng,R H Dong
R Edros
Current in silico modelling techniques, such as molecular dynamics, typically focus on compounds with the highest concentration from chromatographic analyses for bioactivity screening. Consequently, they reduce the need for labour-intensive...
Molecular docking-based interaction studies on imidazo[1,2-a] pyridine ethers and squaramides as anti-tubercular agents [0.03%]
基于分子对接的抗结核药物咪唑并吡啶醚和氨茋衍生物的作用机制研究
S Ahmed,A E Prabahar,A K Saxena
S Ahmed
Development of new anti-tubercular agents is required in the wake of resistance to the existing and newly approved drugs through novel-validated targets like ATP synthase, etc. The major limitation of poor correlation between docking scores...
Understanding mechanism governing the inflammatory potential of metal oxide nanoparticles using periodic table-based descriptors: a nano-QSAR approach [0.03%]
基于周期表描述符的nano-QSAR方法理解金属氧化物纳米粒子炎症潜能的作用机制
J Roy,K Roy
J Roy
Metal oxide nanoparticles (MeOxNPs) can be made safer by understanding the interaction between the immune system and nanoparticles. A nano-quantitative structure-activity relationship (nano-QSAR) model can be used to evaluate nanoparticle r...
Hybrid descriptors-conjoint indices: a case study on imidazole-thiourea containing glutaminyl cyclase inhibitors for design of novel anti-Alzheimer's candidates [0.03%]
咪唑-硫脲谷氨酰胺环化酶抑制剂的杂合描述符-联合指标：为设计新型抗阿尔茨海默病候选药物而做的一个案例研究
K Bagri,A Kapoor,P Kumar et al.
K Bagri et al.
Clinical studies show that the pyroglutamate alteration of amyloid-β (Aβ) catalysed by metalloenzyme glutaminyl cyclase results in the formation of the more neurotoxic pGlu-Aβ, and inhibition of glutaminyl cyclase can bring down the load...
Functionally substituted 2-aminothiazoles as antimicrobial agents: in vitro and in silico evaluation [0.03%]
功能置换的2-氨基噻唑类抗菌剂：体外和计算机辅助评估
A Petrou,V Kartsev,A Geronikaki et al.
A Petrou et al.
Nine new functionally substituted derivatives of 2-aminothiazole were evaluated for antimicrobial activity using microdilution method against the panel of eight bacterial and eight fungal strains. Evaluation of antibacterial activity reveal...