Ligand-based pharmacophore mapping and virtual screening for identification of potential discoidin domain receptor 1 inhibitors |
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| Authors: | Ramar Vanajothi Vedagiri Hemamalini Jeyaraman Jeyakanthan |
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| Affiliation: | 1. Department of Biomedical Science, Bharathidasan University, Trichy, India;2. Department of Bioinformatics, Bharathiar University, Coimbatore, India;3. Department of Bioinformatics, Alagappa University, Karaikudi, India |
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| Abstract: | Abbreviations ADME absorption, distribution, metabolism, and excretion MMGB/SA molecular mechanics generalized born surface area IFD induced fit docking RTK receptor tyrosine kinase NSCLC non-small-cell lung cancer ATP adenosine triphosphate OPLS optimized potential for liquid stimulation RMSD root mean square deviation HTVS high-throughput virtual screening SP standard precision XP extra precision OPLS-AA optimized potential for liquid stimulation-all atom MD molecular simulation MME molecular mechanics energies SGB surface generalized born POPC membrane 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine membrane PDB Protein Data Bank DDR1 discoidin domain receptor 1 DDR2 discoidin domain receptor 2 DDRs discoidin domain receptors ECM extracellular matrix TIP4P transferable intermolecular potential 4 point NPT constant particle number, pressure and temperature RMSF root mean square fluctuation Communicated by Ramaswamy H. Sarma |
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