MolecularDocking相关论文
The Mechanisms of Luteolin in Treating COVID-19 Based on Bioinformatics Analysis and Molecular Docki
Luteolinisanaturalflavonoidthathasavarietyofpharmacologicalactivities,suchasanti-inflammatory,anti-allergic,anti-bacteri......
脑缺血(cerebral ischemia,CI)具有高发病率、高致畸率,是全球第二大致死疾病.中药(traditional Chinese medicine,TCM)益气活血方......
Exploring the mechanism of Buxue Yimu Pill on hemorrhagic anemia through molecular docking,network p
Buxue Yimu Pill (BYP) is a classic gynecological medicine in China,which is composed of Angelica sinensis (Oliv.)Diels,L......
目的:基于数据挖掘和网络药理学方法，探究贾跃进老中医临床治疗抑郁症的核心组方及其作用机制。方法:收集2016年1月1日－2020年7月1日......
Development of a Label-Free Colorimetric Aptasensor with Rationally Utilized Aptamer for Rapid Detec
Okadaic acid (OA) is a typical marine toxin with strong toxicity causing diarrheic shellfish poisoning (DSP). Aptamers s......
Possible therapeutic targets and promising drugs based on unsymmetrical hetaryl-substituted porphyri
Coronavirus disease 2019 is a serious disease that causes acute respiratory syndrome and negatively affects the central ......
A target lipidomics approach to investigate the acute inflammatory irritation induced by indolealkyl
Chansu has demonstrated adverse reactions in clinical settings,which is associated with its toxicity and limits its clin......
JNK1 is a drug target for the treatment of type 2 diabetes,and it plays a key mediator role in metabolic disorders.In th......
3D-QSAR,Molecular Docking and Molecular Dynamics Simulations of 3-Phenylsulfonylaminopyridine Deriva
The p110α,catalytic subunit of PI3Kα,was the primary phosphoinositide 3-kinases (PI3Ks)isoform involved in oncogenic R......
为了寻找高杀菌活性的农药先导化合物,以烯效唑为先导化合物,设计合成了一系列含三氟甲基苯基的三唑类化合物,其结构经1H NMR,13C ......
Synthesis,cytotoxicity assay,and molecular docking study of hydroxychalcone derivatives as potential
In this work,we studied the synthesis,cytotoxicity assay,and molecular docking of hydroxychalcone derivatives as tyrosin......
采用网络药理学方法探讨附子汤治疗慢性心力衰竭的作用机制.首先利用SymMap数据库分析各味药的现代医学症状,然后通过TCMSP、ETCM......
In Silico Screening of Potential Chinese Herbal Medicine Against COVID-19 by Targeting SARS-CoV-2 3C
Objective:To seek potential Chinese herbal medicine (CHM) for the treatment of coronavirus disease 2019 (COVID-19) throu......
Novel berberine derivatives: Design, synthesis, antimicrobial effects, and molecular docking studies
A series of berberine derivatives were synthesized by introducing substituted benzyl groups at C-9.All these synthesized......
Revealing the synergistic mechanism of Shenfu Decoction for anti-heart failure through network pharm
The present study was designed to investigate the targets and synergistic mechanism of Shenfu Decoction (SFD) in the tre......
Synthesis and Antifungal Activity of Resveratrol Stilbene Derivatives as Sterol14α-Demethylase Inhib
Natural stilbenes(especially resveratrol)play important roles in plant protection byacting as both constitutive and indu......
Inhibition Mechanism of Barbaloin on Mushroom TyurOSinase:A Molecular Docking Model Supported by Flu
Tyrosinase inhibitors have wide applications in cosmetics,food and agriculture.Inhibition mechanism of barbaloin on mush......
The thiazolidinedione class PPARγ agonists as antidiabetic agents are restricted in clinical use because of the side ef......
Azole ethanol fragment was revealed to be highly beneficial for antimicrobial potency....
Berberine-derived Benzimidazoles as New Potential Antimicrobial Agents:Design,Synthesis and Biologic
A series of novel berberine-derived benzimidazole derivatives and characterized by NMR,IR,MS and HRMS spectra.All the ne......
Effects of receptor flexibility and active site water molecules on sites of metabolism prediction fo
Prediction of sites of metabolism(SOMs)mediated by cytochromes P450(CYPs)is of high interest in the drug discovery and d......
The estrogen related receptor α(ERRα)as a subtype of estrogen related receptors was the first found nuclear receptors[......
Aim: Cdk5 is an a typical cyclin-dependent kinase localized in the brain, and its activity is dependent upon binding to ......
In our study,the peptide from Tilapia skin Leu-Ser-Gly-Tyr-Gly-Pro(LSGYGP)presents ACE-inhibitory activity and its IC50 ......
1-(5-Bromo-2-hydroxy-4-methoxyphenyl)ethanone [SE1] inhibits MMP-9 expression by regulating NF-κB an
Hippocampus is a traditional medicine in China,which can be used for treating tumors,aging,fatigue,thrombosis,inflammati......
Study on the interactions between Euphorbia factor L713283 ligand and β-tubulin using molecular simu
Background: Euphorbia factor L713283 is a new lathyrane diterpene isolated from Euphorbia lathyris and shows strong anti......
Exploration of the Mechanism for Isoliquiritigenin Derivatives Inhibiting Aβ(1-42)Self-aggregation A
A series of new isoliquiritigenin(ISL)derivatives were synthesized and evaluated as inhibitors for amyloid-beta(Aβ)aggr......
Discovery of selective estrogen receptor β agonists by similarity search,molecular docking and pharm
Since the discovery of ERβ in 1996,much attention has been paid to studying its difference from ERα.In the following y......
The overexpression of human epidermal growth factor receptor(HER-2) is associated with some specific cancers including b......
Calcitonin,a hormone with the ability of reducing serum calcium,is a 32 amino-acid peptide.It has been experimentally ob......
Rapid characterization of angiotensin-I converting enzyme(ACE) inhibitory peptide from Venerupis phi
The complexity and diversity of peptide mixture from protein hydrolysates make it difficult to be characterized.In the p......
The peptidoglycan hydrolase DacB plays a key role in the remodeling of Streptococcus pneumoniae peptidoglycan during cel......
Gastric cancer is one of the most lethal cancer types in the world.Its typical malignant behavior is metastasis,and lymp......
Substrate recognition and motive mode analyses of PFV integrase complexed with viral DNA via coarse-
HIV-1 integrase (IN) is an important target in the development of drugs against the AIDS virus.The drug design based on ......
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Non-purine derivatives have been shown to be promising novel drug candidates as xanthine oxidase inhibitors.Based on thr......
Combining docking and MM-PBSA to explore benzamide derivatives binding site on influenza NS1 protein
Non-structural protein 1, a highly conserved influenza virus protein, has been demonstrated previously to be a potential......
...
Discovery of a specific dual ETA/ETB receptor antagonist from traditional Chinese medicine through v
Endothelin-1 receptors (ETAR and ETBR) act as a pivotal regulator in the biological effects of ET-1 and represent a pote......
Identification of Aristolochic acid A as a Specific Dual ETA/ETB Receptor Antagonist from Traditiona
Endothelin-1 receptors (ETAR and ETBR) act as a pivotal regulator in the biological effects of ET-1 and represent a pote......
Aim: To study the stereoselective metabolism of phencynonate isomers and their molecular docking with the mACh receptor.......
Human cytoplasmic alpha-fetoprotein (AFP) has been classified as a member of the albuminoid gene family.The protein sequ......
Virtual screening of indoleamine 2,3-dioxygenase(IDO)inhibitors by an FBG-based 3D QSAR pharmacophor
Owing to its role in immunosuppression and immune escape,indoleamine 2,3-dioxygenase(IDO),a rate-limiting enzyme in the ......
Rational Design of Two-photon Fluorogenic Probe for Visualizing Monoamine Oxidase A Activity in Live
Monoamine oxidases(MAOs)are important mammalian enzymes that catalyze the transformation of various neurotransmitters in......
Synthesis,structure,and inhibition study of Jack bean urease by copper(Ⅱ)complex derived from hydraz
Urease occurs throughout the animal,plant kingdoms,and bacteria.Unfortunately,excessive levels of soil urease can degrad......
The worldwide outbreak of severe acute respiratory syndrome(SARS)in 2003 had caused a high rate of mortality.Main protea......
Design and Synthesis of Pyruvate Dehydrogenase Complex E1 Inhibitors with Cyanobacteria Inhibitory A
The pyruvate dehydrogenase complex(PDHc)in microorganism plays a vital role in cellular metabolism and catalyzes the oxi......
Prediction of Binding Modes and Binding Affinities of Propanidid and AZD-3043 with the GABAA Recepto
Propanidid is an intravenous anesthetic with transient action and rapid recovery features,but it is clinically unaccepta......
Comprehensive evaluation of ten docking programs on a diverse set of protein-ligand complexes:predic
As one of the most popular computational approaches in modern structure-based drug design,molecular docking can be used ......
