Structure-based drug design of pre-clinical candidate nanopiperine: a direct target for CYP1A1 protein to mitigate hyperglycaemia and associated microbes [0.03%]
基于结构的药物设计临床候选药物纳米毕奎因研究：直接针对CYP1A1蛋白以缓解高血糖及相关的微生物感染问题
R Dey,S Saha,S H Molla et al.
R Dey et al.
Diabetes is attributed to an increased vulnerability to bacterial infection linked to unregulated hyperglycaemia. The present study highlights the formulation of nanoparticles with phyto-compound piperine (PIP) encapsulated within non-toxic...
Structure-based pharmacophore modelling for ErbB4-kinase inhibition: a systematic computational approach for small molecule drug discovery for breast cancer [0.03%]
基于结构的药效团模型用于ErbB4-激酶抑制作用：乳腺癌小分子药物发现的系统计算方法
R Shaw,R Pratap
R Shaw
ErbB2 kinase is a key target in approximately 20% of breast cancer cases; however, ErbB2-positive cells may shift their dependence to ErbB4 upon developing resistance to ErbB2 inhibitors. Targeting ErbB4 presents a viable strategy to addres...
Discovery of novel pyrrolo[2,3-d]pyrimidine derivatives as anticancer agents: virtual screening and molecular dynamic studies [0.03%]
作为抗癌剂的新型吡咯并[2,3-d]嘧啶衍生物的发现：虚拟筛选和分子动力学研究
S Dhiman,S Gupta,S K Kashaw et al.
S Dhiman et al.
CDK/Cyclins are dysregulated in several human cancers. Recent studies showed inhibition of CDK4/6 was responsible for controlling cell cycle progression and cancer cell growth. In the present study, atom-based and field-based 3D-QSAR, virtu...
A deep learning model based on the BERT pre-trained model to predict the antiproliferative activity of anti-cancer chemical compounds [0.03%]
一种基于BERT预训练模型的深度学习模型用于预测抗癌化学化合物的抗增值活性
M Torabi,I Haririan,A Foroumadi et al.
M Torabi et al.
Identifying new compounds with minimal side effects to enhance patients' quality of life is the ultimate goal of drug discovery. Due to the expensive and time-consuming nature of experimental investigations and the scarcity of data in tradi...
Correction [0.03%]
改正
Published Erratum
SAR and QSAR in environmental research. 2024 Oct;35(10):i. DOI:10.1080/1062936X.2024.2429238 2024
Exploiting the chemical diversity space of phosphopeptide binding to nasopharyngeal carcinoma PLK1 PBD domain with unnatural amino acid building blocks by using QSAR-based genetic optimization [0.03%]
基于QSAR的遗传优化利用非天然氨基酸砌块探索鼻咽癌PLK1 PBD结构多肽结合化学空间
R Y Ma,J Yang,J J Wu et al.
R Y Ma et al.
Human polo-like kinase 1 (PLK1) has been recognized as an attractive therapeutic target against nasopharyngeal carcinoma (NPC). The kinase contains a conserved polo-box domain (PBD) that exhibits a wide specificity across various substrates...
Molecular mechanism underlying effect of D93 and D289 protonation states on inhibitor-BACE1 binding: exploration from multiple independent Gaussian accelerated molecular dynamics and deep learning [0.03%]
基于多独立高斯加速分子动力学和深度学习的D93和D289质子化状态对抑制剂-BACE1结合影响的分子机制研究
J Du,G Xu,W Zhang et al.
J Du et al.
BACE1 has been regarded as an essential drug design target for treating Alzheimer's disease (AD). Multiple independent Gaussian accelerated molecular dynamics simulations (GaMD), deep learning (DL), and molecular mechanics general Born surf...
Computational investigations of flavonoids as ALDH isoform inhibitors for treatment of cancer [0.03%]
计算研究黄酮类化合物作为癌症治疗的醛脱氢酶同工酶抑制剂
M A Mohamed,T Elsaman,M S Mohamed et al.
M A Mohamed et al.
Human aldehyde dehydrogenases (ALDHs) are a group of 19 isoforms often overexpressed in cancer stem cells (CSCs). These enzymes play critical roles in CSC protection, maintenance, cancer progression, therapeutic resistance, and poor prognos...
Dithiocarbamate fungicides suppress aromatase activity in human and rat aromatase activity depending on structures: 3D-QSAR analysis and molecular simulation [0.03%]
基于结构的二硫代氨基甲酸盐杀菌剂抑制人和大鼠芳香化酶活性：3D定量构效关系分析与分子模拟研究
Z Ji,H Chen,J I Zheng et al.
Z Ji et al.
Dithiocarbamate fungicides have been widely used in agricultural practices due to their effective control of fungal diseases, thereby contributing to global food security and agricultural productivity. In this study, the inhibitory potency ...
Exploring molecular fragments for fraction unbound in human plasma of chemicals: a fragment-based cheminformatics approach [0.03%]
基于片段的化学信息学方法探索化合物人血浆未结合分数分子碎片规律性
S Banerjee,A Bhattacharya,I Dasgupta et al.
S Banerjee et al.
Fraction unbound in plasma (fu,p) of drugs is an significant factor for drug delivery and other biological incidences related to the pharmacokinetic behaviours of drugs. Exploration of different molecular fragments for fu,p of different sma...