Essential oil components interacting with insect odorant-binding proteins: a molecular modelling approach [0.03%]
基于分子模型的精油成分与昆虫气味结合蛋白之间的相互作用研究
K Fuentes-Lopez,M Ahumedo-Monterrosa,J Olivero-Verbel et al.
K Fuentes-Lopez et al.
Essential oils (EOs) are natural products currently used to control arthropods, and their interaction with insect odorant-binding proteins (OBPs) is fundamental for the discovery of new repellents. This in silico study aimed to predict the ...
A SAR and QSAR study on 3CLpro inhibitors of SARS-CoV-2 using machine learning methods [0.03%]
基于机器学习方法的SARS-CoV-2蛋白酶3CLpro抑制剂的QSAR和SAR研究
Y Zhang,Y Tian,A Yan
Y Zhang
The 3C-like Proteinase (3CLpro) of novel coronaviruses is intricately linked to viral replication, making it a crucial target for antiviral agents. In this study, we employed two fingerprint descriptors (ECFP_4 and MACCS) to comprehensively...
Modelling lethality and teratogenicity of zebrafish (Danio rerio) due to β-lactam antibiotics employing the QSTR approach [0.03%]
采用QSTR方法模拟β-内酰胺抗生素对斑马鱼(Zebrafish)致死性和致畸性的影响
A Nath,P K Ojha,K Roy
A Nath
Nowadays, β-lactam antibiotics are one of the most consumed OTC (over-the-counter) medicines in the world. Its frequent use against several infectious diseases leads to the development of antibiotic resistance. Another unavoidable risk fac...
HT_PREDICT: a machine learning-based computational open-source tool for screening HDAC6 inhibitors [0.03%]
基于机器学习的计算开源工具HT_PREDICT用于筛选HDAC6抑制剂
O V Tinkov,V N Osipov,A V Kolotaev et al.
O V Tinkov et al.
Histone deacetylase 6 (HDAC6) is a promising drug target for the treatment of human diseases such as cancer, neurodegenerative diseases (in particular, Alzheimer's disease), and multiple sclerosis. Considerable attention is paid to the deve...
Fragment-based QSAR study to explore the structural requirements of DPP-4 inhibitors: a stepping stone towards better type 2 diabetes mellitus management [0.03%]
基于片段的DPP-4抑制剂QSAR研究：迈向更好的2型糖尿病治疗的第一步
P K Dey,R Dutta,M Ray et al.
P K Dey et al.
Dipeptidyl peptidase-4 (DPP-4) inhibitors belong to a prominent group of pharmaceutical agents that are used in the governance of type 2 diabetes mellitus (T2DM). They exert their antidiabetic effects by inhibiting the incretin hormones lik...
Identification of inhibitors for neurodegenerative diseases targeting dual leucine zipper kinase through virtual screening and molecular dynamics simulations [0.03%]
基于虚拟筛选和分子动力学模拟的DLK神经退行性疾病抑制剂识别研究
S Koirala,S Samanta,P Kar
S Koirala
Neurodegenerative diseases lead to a gradual decline in cognitive and motor functions due to the progressive loss of neurons in the central nervous system. The role of dual leucine zipper kinase (DLK) in regulating stress responses and neur...
Potent inhibition of human and rat 17β-hydroxysteroid dehydrogenase 1 by curcuminoids and the metabolites: 3D QSAR and in silico docking analysis [0.03%]
姜黄素及其代谢产物抑制人和大鼠17β-羟基类固醇脱氢酶1的三维定量构效关系及分子对接分析
J He,Z Ji,J Sang et al.
J He et al.
Curcumin, an extensively utilized natural pigment in the food industry, has attracted considerable attention due to its potential therapeutic effects, such as anti-tumorigenic and anti-inflammatory activities. The enzyme 17β-Hydroxysteroid...
Anti-inflammatory action of new hybrid N-acyl-[1,2]dithiolo-[3,4- c]quinoline-1-thione [0.03%]
新型N-酰基-[1,2]二硫杂环己烯并[3,4-c]喹啉-1-噻蒽的抗炎作用研究
S M Medvedeva,A Petrou,M Fesatidou et al.
S M Medvedeva et al.
Most of pharmaceutical agents display a number of biological activities. It is obvious that testing even one compound for thousands of biological activities is not practically possible. A computer-aided prediction is therefore the method of...
Potential antioxidant, α-glucosidase, butyrylcholinesterase and acetylcholinesterase inhibitory activities of major constituents isolated from Alpinia officinarum hance rhizomes: computational studies and in vitro validation [0.03%]
高良姜中主要成分潜在的抗氧化，α-葡萄糖苷酶，丁酰胆碱酯酶和乙酰胆碱酯酶抑制活性：计算研究和体外验证
H A Al Garni,A M El-Halawany,A E Koshak et al.
H A Al Garni et al.
Alpinia officinarum is a commonly used spice with proven folk uses in various traditional medicines. In the current study, six compounds were isolated from its rhizomes, compounds 1-3 were identified as diarylheptanoids, while 4-6 were iden...
Exploring the inhibitory action of betulinic acid on key digestive enzymes linked to diabetes via in vitro and computational models: approaches to anti-diabetic mechanisms [0.03%]
通过体外和计算模型探索桦皮酸对糖尿病相关消化关键酶的抑制作用及抗糖尿病机制研究
V F Salau,O L Erukainure,A Aljoundi et al.
V F Salau et al.
Phytochemicals are now increasingly exploited as remedial agents for the management of diabetes due to side effects attributable to commercial antidiabetic agents. This study investigated the structural and molecular mechanisms by which bet...