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基于配体的药效团映射和虚拟筛选以鉴定潜在的盘状结构域受体1抑制剂。

Ligand-based pharmacophore mapping and virtual screening for identification of potential discoidin domain receptor 1 inhibitors.

作者信息

Vanajothi Ramar, Hemamalini Vedagiri, Jeyakanthan Jeyaraman, Premkumar Kumpati

机构信息

Department of Biomedical Science, Bharathidasan University, Trichy, India.

Department of Bioinformatics, Bharathiar University, Coimbatore, India.

出版信息

J Biomol Struct Dyn. 2020 Jun;38(9):2800-2808. doi: 10.1080/07391102.2019.1640132. Epub 2019 Aug 8.

DOI:10.1080/07391102.2019.1640132
PMID:31269869
Abstract

AbbreviationsADMEabsorption, distribution, metabolism, and excretionMMGB/SAmolecular mechanics generalized born surface areaIFDinduced fit dockingRTKreceptor tyrosine kinaseNSCLCnon-small-cell lung cancerATPadenosine triphosphateOPLSoptimized potential for liquid stimulationRMSDroot mean square deviationHTVShigh-throughput virtual screeningSPstandard precisionXPextra precisionOPLS-AAoptimized potential for liquid stimulation-all atomMDmolecular simulationMMEmolecular mechanics energiesSGBsurface generalized bornPOPC membrane1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine membranePDBProtein Data BankDDR1discoidin domain receptor 1DDR2discoidin domain receptor 2DDRsdiscoidin domain receptorsECMextracellular matrixTIP4Ptransferable intermolecular potential 4 pointNPTconstant particle number, pressure and temperatureRMSFroot mean square fluctuationCommunicated by Ramaswamy H. Sarma.

摘要

缩写

ADME

吸收、分布、代谢和排泄

MMGB/SA

分子力学广义玻恩表面积

IFD

诱导契合对接

RTK

受体酪氨酸激酶

NSCLC

非小细胞肺癌

ATP

三磷酸腺苷

OPLS

液体模拟优化势

RMSD

均方根偏差

HTVS

高通量虚拟筛选

SP

标准精度

XP

高精度

OPLS-AA

液体模拟优化势-全原子

MD

分子模拟

MME

分子力学能量

SGB

表面广义玻恩

POPC膜

1-棕榈酰-2-油酰-sn-甘油-3-磷酸胆碱膜

PDB

蛋白质数据库

DDR1

盘状结构域受体1

DDR2

盘状结构域受体2

DDRs

盘状结构域受体

ECM

细胞外基质

TIP4P

可转移分子间势4点

NPT

恒定粒子数、压力和温度

RMSF

均方根波动

由拉马斯瓦米·H·萨尔马传达。

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