Abstract
Since N-cadherin protein plays a remarkable role in cancer metastasis and tumor growth and progression, finding new effective inhibitors of this protein can be of high importance in cancer treatment. Nevertheless, few molecules have been introduced to inhibit N-cadherin protein to date. In this work, in order to find and present potent inhibitors, 3358 FDA-approved small molecules were docked against N-cadherin protein. All complexes with binding energy − 9 to − 8 kcal/mol were selected for protein-ligand interaction analysis. In the following, Tanimoto coefficient (Tc) was calculated for those molecules that established appropriate interactions with N-cadherin in order to compute the similarity score between them. Afterwards, molecular dynamics simulation and free energy calculations were done to estimate the stability and ability of the chosen ligands in complex with the target protein. Finally, seven small molecules among 3358 FDA-approved were suggested as potential inhibitors of N-cadherin protein.
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Khajeh, S., Eslami, M., Nezafat, N. et al. Surveying FDA-approved drugs as new potential inhibitors of N-cadherin protein: a virtual screening approach. Struct Chem 31, 2355–2369 (2020). https://doi.org/10.1007/s11224-020-01595-9
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DOI: https://doi.org/10.1007/s11224-020-01595-9