Docking and molecular dynamics studies of new potential inhibitors of the human epidermal receptor 2 |
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| Authors: | Wilian Augusto Cortopassi Rafael José Cavalieri Feital Diogo de Jesus Medeiros Teobaldo Ricardo Cuya Guizado Tanos Celmar Costa França |
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| Affiliation: | 1. Department of Chemistry , Pontifical Catholic University of Rio de Janeiro , Rio de Janeiro , RJ , Brazil;2. Laboratory of Molecular Modeling Applied to the Chemical and Biological Defense (LMCBD), Military Institute of Engineering , Rio de Janeiro , RJ , Brazil;3. Department of Chemistry , Pontifical Catholic University of Rio de Janeiro , Rio de Janeiro , RJ , Brazil;4. Laboratory of Molecular Modeling Applied to the Chemical and Biological Defense (LMCBD), Military Institute of Engineering , Rio de Janeiro , RJ , Brazil |
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| Abstract: | Compounds similar to lapatinib and gefitinib have been investigated as potential inhibitors of the intracellular receptor tyrosine kinase (RTK) domain of the human epidermal receptor 2 (HER2), which is a promising molecular target to the drug design of new chemotherapies for breast, lung, ovarian and colorectal cancers. In this study, we have searched potential HER2 inhibitors used for treatment of other illnesses such as hepatitis, bacterial infections and sexual impotence screened in the DrugBank. The compounds selected were subjected to virtual screening docking in order to evaluate the main interactions between them and the RTK domain of HER2. The selected compounds were investigated by flexible docking, molecular dynamics studies and ΔG bind calculations. The results suggest that antrafenine, saprisartan, reserpine, irinotecan and udenafil are potential candidates to inhibit the RTK domain of HER2. |
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| Keywords: | cancer HER2 docking molecular dynamics virtual screening |
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