Discovery and optimization of triazine derivatives as ROCK1 inhibitors: molecular docking, molecular dynamics simulations and free energy calculations.
about
In silico study on multidrug resistance conferred by I223R/H275Y double mutant neuraminidase.Understanding the microscopic binding mechanism of hydroxylated and sulfated polybrominated diphenyl ethers with transthyretin by molecular docking, molecular dynamics simulations and binding free energy calculations.Computational study on the inhibitor binding mode and allosteric regulation mechanism in hepatitis C virus NS3/4A proteinPrivileged s-triazines: structure and pharmacological applications.Discovery of novel inhibitors for the treatment of glaucoma.Discovery of Novel ROCK1 Inhibitors via Integrated Virtual Screening Strategy and Bioassays.Design of dual inhibitors of ROCK-I and NOX2 as potential leads for the treatment of neuroinflammation associated with various neurological diseases including autism spectrum disorder.Exploring stereochemical specificity of phosphotriesterase by MM-PBSA and MM-GBSA calculation and steered molecular dynamics simulation.Potential inhibitory effect of indolizine derivatives on the two enzymes: nicotinamide phosphoribosyltransferase and beta lactamase, a molecular dynamics study.Photonic crystal kinase biosensor.In silico prediction of ROCK II inhibitors by different classification approaches.Structural insight into epothilones antitumor activity based on the conformational preferences and tubulin binding modes of epothilones A and B obtained from molecular dynamics simulations.Importance of protein flexibility on molecular recognition: modeling binding mechanisms of aminopyrazine inhibitors to Nek2.Flavonoids as potent allosteric inhibitors of protein tyrosine phosphatase 1B: molecular dynamics simulation and free energy calculation.Investigating the binding mechanism of novel 6-aminonicotinate-based antagonists with P2Y12 by 3D-QSAR, docking and molecular dynamics simulations.Revealing vilazodone's binding mechanism underlying its partial agonism to the 5-HT1A receptor in the treatment of major depressive disorder.Theoretical studies on the selective mechanisms of GSK3β and CDK2 by molecular dynamics simulations and free energy calculations.In Silico Investigations of Chemical Constituents of Clerodendrum colebrookianum in the Anti-Hypertensive Drug Targets: ROCK, ACE, and PDE5.Molecular dynamics simulation and molecular docking studies of 1,4-Dihydropyridines as P-glycoprotein's allosteric inhibitors.Quionolone carboxylic acid derivatives as HIV-1 integrase inhibitors: Docking-based HQSAR and topomer CoMFA analyses.Computational studies on the binding mechanism between triazolone inhibitors and Chk1 by molecular docking and molecular dynamics.Identification of novel inhibitors of DDR1 against idiopathic pulmonary fibrosis by integrative transcriptome meta-analysis, computational and experimental screening.Prediction, Characterization, Molecular Docking, and Dynamic Studies on Fungal SDRs as Novel Targets for Searching Potential Fungicides Against Fusarium Wilt in Tomato
P2860
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P2860
Discovery and optimization of triazine derivatives as ROCK1 inhibitors: molecular docking, molecular dynamics simulations and free energy calculations.
description
2013 nî lūn-bûn
@nan
2013年の論文
@ja
2013年論文
@yue
2013年論文
@zh-hant
2013年論文
@zh-hk
2013年論文
@zh-mo
2013年論文
@zh-tw
2013年论文
@wuu
2013年论文
@zh
2013年论文
@zh-cn
name
Discovery and optimization of ...... and free energy calculations.
@en
Discovery and optimization of ...... and free energy calculations.
@nl
type
label
Discovery and optimization of ...... and free energy calculations.
@en
Discovery and optimization of ...... and free energy calculations.
@nl
prefLabel
Discovery and optimization of ...... and free energy calculations.
@en
Discovery and optimization of ...... and free energy calculations.
@nl
P2093
P2860
P356
P1433
P1476
Discovery and optimization of ...... and free energy calculations.
@en
P2093
Liling Zhang
Mingyun Shen
Peichen Pan
Shunye Zhou
P2860
P304
P356
10.1039/C2MB25408E
P577
2013-01-23T00:00:00Z