docking相关论文
为了探索具有新型骨架的抗癌剂,设计了一系列的以环丙烷限制构象的双酰胺类化合物.大多数含有顺式环丙烷中心的外消旋体对四种肿瘤......
Synthesis,Crystal Structure,Fungicidal Activities and Molecular Docking of Acyl Urea Derivatives Con
Eighteen new acyl urea derivatives containing 2-chloronicotine moiety were synthesized using 2-chloronicotinic acid as s......
DC-SIGN是星形细胞特异性C-型凝集素受体,在诸如HIV,Ebola等多种病毒早期感染阶段起着重要作用,因而可能成为有价值的治疗靶标.研......
Network pharmacology-based analysis of Chinese herbal Naodesheng formula for application to Alzheime
Naodesheng (NDS) formula,which consists of Rhizoma Chuanxiong,Lobed Kudzuvine,Carthamus tinctorius,Radix Notoginseng,and......
The emergence of multidrug-resistant strains of Mycobacterium tuberculosis (Mtb) has made tuberculosis a growing challen......
Membrane insertion of plasmalemmal precursor vesicles (PPV) is mediated by Rab10 interaction with MA
The formation of axons and dendrites and maintenance of the neurons vastly expanded surface require the continuous addit......
Forty-two compounds(series 8,9 and 10)incorporated with diacylated piperazine have been synthesized and evaluated as nov......
The 3D-QSAR Studies Towards Spingosine-1-Phosphate Receptor 1 Agonists Based on Molecular Docking Al
Spingosine-l-phosphate receptor 1(S1PR1) has attracted significant attention as a target for the treatment of autoimmune......
Toll-like receptor 8(TLR8)is one of the evolutionally conserved pattern recognition receptors(PRRs).TLR8 agonists activa......
Estrogen receptors(ERs)are members of a superfamily of ligand-modulated nuclear receptors,which have been associated wit......
Docking Studies of Competitive Interaction of Human Serum Albumin with Ibuprofen and Aspirin Using t
Serum albumin is the most abundant protein in blood plasma.The binding of drugs with serum albumin plays an important ro......
Pyruvate Kinase M2(PKM2)is a key protein responsible for cancers Warburg effect.[1],[2] Activation of PKM2 may alter abe......
Elucidation of the interaction mode of an HIV transcription inhibitor by comparative docking studies
HIV-1 transcription is a critical step in the viral life cycle.It is controlled by multiple cellular factors and transcr......
Network pharmacology-based analysis of Chinese herbal NaoDeSheng formula for application to Alzheime
OBJECTIVE To predict the potential targets and uncover the mechanisms of NaoDeSheng formula for the treatment of Alzheim......
3D QSAR and docking study of flavone derivatives as potent inhibitors of influenza H1N1 virus neuram
OBJECTIVE To explore the structure activity relationship of a series of flavone derivatives with influenza H1N1 neuramin......
A novel inhibitor of human La protein with anti-HBV activity discovered by structure-based virtual s
Background: Over 350 million people worldwide are infected with hepatitis B virus (HBV),a major cause of liver failure a......
Protein-RNA complexes formed by specific recognition between RNA and RNA-binding proteins play an important role in biol......
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The DNA methyltransferases (DNMTs) found in mammals include DNMT1,DNMT3A, and DNMT3B and are attractive targets in cance......
The thiazolidinedione class PPARγ agonists as antidiabetic agents are restricted in clinical use because of the side ef......
Acetylcholinesterase inhibitors are the most frequently prescribed anti-Alzheimers drugs.A series of 7H-thiazolo[3,2-b]-......
SM02-P12:Docking, Synthesis and Activity Evaluation of Psammaplin A Analogues as Histone Deacetylase
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EAT-Score:A New Strategy to Improve Docking-based Virtual Screening by Integrating Multiple Energy A
Virtual screening(VS)is an efficient and fast method for discovering novel hit compounds in drug discovery,especially th......
Synthesis, biological evaluation and molecular docking of oxime ether acylhydrazone derivatives as i
A series of oxime ether acylhydrazone derivative (3a-3s) were synthesized and fully characterized by 1H NMR and 13C NMR.......
Background: Tyrosinase plays a key role in the formation of skin melanin.The excessive accumulation of skin melanin will......
Pharmacophore-based drug design for potential AChE inhibitors from Traditional Chinese Medicine Data
Alzheimers disease(AD)is a neurodegenerative disorder.Substrate-specific Acetylcholinesterase(AChE)plays a vital role in......
Integration process of the urban area of Beijing and Tianjin Gallery is increasingly significant, and it is the primary ......
Development of Novel Benzimidazole Derivates as Potent and Selective Akt Kinase Inhibitors Using &am
The serine/threonine Akt kinase signaling pathway plays an essential role not only in tumorigenesis but also in the pote......
Embryonic ectoderm development(EED)has become a novel target for cancer treatment.In this study,a series of EED inhibito......
CDK<span style=“white-space:nowrap;”><sub></span></span><sub><span style=“font-family:Verdana;”>2<span style=“white......
Utilising network pharmacology and molecular dockingtoexplore the mechanism of Sangbaipi Decoction i
Objective To explore themechanism of Sangbaipi Decoction(SBPD)in the treatment of acute exacer-bation of chronic obstruc......
Discovery of Novel Acetaldehyde Dehydrogenase 1A1(ALDH1A1) Inhibitors by Utilizing 3D-QSAR, Molecula
Acetaldehyde dehydrogenase 1A1 is a hopeful therapeutic target to ovarian cancer. In this present work, 3D-QSAR, molecul......
Dual inhibition of COVID-19 spike glycoprotein and main protease 3CLpro by Withanone from Withania s
Objective:To identify the safe and effective natural inhibitors of spike glycoprotein and main protease 3CLpro using pot......
B-Raf kinase is a vital intermedium in the mitogen-activated protein kinase(MAPK)signaling pathway,which transforms ......
Study on obtaining the important conformations in the activation process of β2 adrenergic receptor a
As the largest druggable family,GPCRs can be activated from inactive states to active ones,which is accompanied by a......
Design, Synthesis and Evaluation of Benzenesulfonamide-substituted 1,5-Diarylpyrazoles containing Ph
Novel benzenesulfonamide-substituted 1,5-diarylpyrazoles containing phenylacetohydrazide derivatives have been desig......
New series of chrysin derivatives(4a-4t)were designed and synthesized by introducing different substituted piperazin......
Specific binding and inhibition of 6-benzylaminopurine to catalase multiple spectroscopic methods co
The interaction and inhibition of 6-benzylaminopurine (6-BA) to beef liver catalase (BLC) have been investigated systema......
Design, Synthesis, in Silico ADME-Tox Filtering, Target Prediction, and Molecular Docking Study Chry
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Structural basis of the changes in enzyme activity caused by deletion mutations in the β12-β13 loops
PP1, PP2A, and PP2B, three representative protein Ser/Thr phosphatases in PPPs, all contain typical catalytic cores ......
Isogarcinol the bioactive polyisoprenylated benzophenone derivative was isolated from Garcinia mangostana L..In our ......
Systematic drug discovery and therapeutic target identification by in silico virtual screening in Tr
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A novel inhibitor of human La protein with anti-HBV activity discovered by structure-based virtual s
Aim: The human La (hLa) protein, which forms a stabilizing complex with HBV RNA ribonucleoprotein to promote HBV replica......
