Analysis of oral and inhalation toxicity of per- and polyfluoroalkylated organic compounds in rats and mice using multivariate QSAR [0.03%]
多元QSAR在啮齿类动物身上的研究：分析含氟有机化合物的经口和吸入毒性
N A B R da Silva,E B de Melo
N A B R da Silva
Per- and polyfluoroalkylated organic compounds (PFAs) are versatile compounds extensively used in global industries. However, they are also persistent organic pollutants (POPs). This study aimed to develop new models for assessing oral and ...
Discovery of novel chemotype inhibitors targeting Anaplastic Lymphoma Kinase receptor through ligand-based pharmacophore modelling [0.03%]
基于配体的药效团建模发现新的化学结构类型抑制剂以靶向间变性淋巴瘤激酶受体
I El-Jundi,S Daoud,M O Taha
I El-Jundi
Anaplastic Lymphoma Kinase (ALK) is a receptor tyrosine kinase within the insulin receptor superfamily. Alterations in ALK, such as rearrangements, mutations, or amplifications, have been detected in various tumours, including lymphoma, neu...
Deciphering Cathepsin K inhibitors: a combined QSAR, docking and MD simulation based machine learning approaches for drug design [0.03%]
基于QSAR、对接和MD模拟的机器学习方法解读基质金属蛋白酶K抑制剂
S Ilyas,J Lee,Y Hwang et al.
S Ilyas et al.
Cathepsin K (CatK), a lysosomal cysteine protease, contributes to skeletal abnormalities, heart diseases, lung inflammation, and central nervous system and immune disorders. Currently, CatK inhibitors are associated with severe adverse effe...
QSAR modelling of enzyme inhibition toxicity of ionic liquid based on chaotic spotted hyena optimization algorithm [0.03%]
基于混沌斑点土狼优化算法的离子液体酶抑制毒性QSAR模型研究
A M Alharthi,N A Al-Thanoon,A M Al-Fakih et al.
A M Alharthi et al.
Ionic liquids (ILs) have attracted considerable interest due to their unique properties and prospective uses in various industries. However, their potential toxicity, particularly regarding enzyme inhibition, has become a growing concern. I...
Robustaflavone as a novel scaffold for inhibitors of native and auto-proteolysed human neutrophil elastase [0.03%]
一种新的抑制人中性粒细胞弹性蛋白酶(天然和自体蛋白酶解)的化合物robustaflavone的研究框架
V Singh,Y Kumar,S Bhatnagar
V Singh
Human neutrophil elastase (HNE) plays a key role in initiating inflammation in the cardiopulmonary and systemic contexts. Pathological auto-proteolysed two-chain (tc) HNE exhibits reduced binding affinity with inhibitors. Using AutoDock Vin...
Combining QSAR and SSD to predict aquatic toxicity and species sensitivity of pyrethroid and organophosphate pesticides [0.03%]
结合QSAR和SSD预测拟除虫菊酯和有机磷类农药的水生毒性及其物种敏感性分布规律
H Untersteiner,B Rippey,A Gromley et al.
H Untersteiner et al.
The widespread use of pyrethroid and organophosphate pesticides necessitates accurate toxicity predictions for regulatory compliance. In this study QSAR and SSD models for six pyrethroid and four organophosphate compounds using QSAR Toolbox...
Quantitative structure-insecticidal activity of essential oils on the human head louse (Pediculus humanus capitis) [0.03%]
精油的定量构效关系及其对人类头虱(Pediculus humanus capitas)的作用研究
P R Duchowicz,D O Bennardi,S E Fioressi et al.
P R Duchowicz et al.
In the search for natural and non-toxic products alternatives to synthetic pesticides, the fumigant and repellent activities of 35 essential oils are predicted in the human head louse (Pediculus humanus capitis) through the Quantitative Str...
Predicting repurposed drugs targeting the NS3 protease of dengue virus using machine learning-based QSAR, molecular docking, and molecular dynamics simulations [0.03%]
基于QSAR、分子对接和分子动力学模拟的机器学习预测登革病毒NS3蛋白酶再利用药物靶点
Y Chongjun,A M S Nasr,M A M Latif et al.
Y Chongjun et al.
Dengue fever, prevalent in Southeast Asian countries, currently lacks effective pharmaceutical interventions for virus replication control. This study employs a strategy that combines machine learning (ML)-based quantitative-structure-activ...
Pinpointing prime structural attributes of potential MMP-2 inhibitors comprising alkyl/arylsulfonyl pyrrolidine scaffold: a ligand-based molecular modelling approach validated by molecular dynamics simulation analysis [0.03%]
以抑制基质金属蛋白酶MMP-2的含磺酰吡咯烷类化合物为对象，基于配体的药物分子设计及动力学模拟验证研究
S K Baidya,S Banerjee,B Ghosh et al.
S K Baidya et al.
MMP-2 overexpression is strongly related to several diseases including cancer. However, none of the MMP-2 inhibitors have been marketed as drug candidates due to various adverse effects. Here, a set of sulphonyl pyrrolidines was subjected t...
Resveratrol analogues and metabolites selectively inhibit human and rat 11β-hydroxysteroid dehydrogenase 1 as the therapeutic drugs: structure-activity relationship and molecular dynamics analysis [0.03%]
白藜蘊烷類衍生物及代謝物作為選擇性人和大鼠11β-羥基固醇脱氫酶1的治療藥物：構效關係及分子動力模擬分析
C Hu,Y Zhai,H Lin et al.
C Hu et al.
Resveratrol is converted to various metabolites by gut microbiota. Human and rat liver 11β-hydroxysteroid dehydrogenase 1 (11β-HSD1) are critical for glucocorticoid activation, while 11β-HSD2 in the kidney does the opposite reaction. It ...