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

Authors :: Vanajothi R
Hemamalini V
Jeyakanthan J
Premkumar K
Source :: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2020 Jun; Vol. 38 (9), pp. 2800-2808. Date of Electronic Publication: 2019 Aug 08.
Publication Year :: 2020
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.

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