Identification of NEK7 inhibitors: structure based virtual screening, molecular docking, density functional theory calculations and molecular dynamics simulations
| Autor: | Mubashir Aziz, Syeda Abida Ejaz, Hafiz Muzzammel Rehman, A. SA. Alsubaie, K. H. Mahmoud, Farhan Siddique, M. S. Al-Buriahi, Z. A. Alrowaili |
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| Rok vydání: | 2022 |
| Předmět: | |
| Zdroj: | Journal of Biomolecular Structure and Dynamics. :1-15 |
| ISSN: | 1538-0254 0739-1102 |
| Popis: | NEK7 is a NIMA related-protein kinase that plays a crucial role in spindle assembly and cell division. Dysregulation of NEK7 protein leads to development and progression of different types of malignancies including colon and breast cancers. Therefore, NEK7 could be considered as an attractive target for anti-cancer drug discovery. However, few efforts have been made for the development of selective inhibitors of NIMA-related kinase but still no FDA approved drug is known to selectively inhibit the NEK7 protein. Dacomitinib and Neratinib are two Enamide derivatives that were approved for treatment against non-small cell lung cancer and breast cancer respectively. Drug repurposing is a time and cost-efficient method for re-evaluating the activities of previously authorized medications. Thus, the present research involves the repurposing of two FDA-approved medications via comprehensive |
| Databáze: | OpenAIRE |
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