Computational study of novel natural inhibitors targeting aminopeptidase N(CD13).

ABSTRACT:

Objectives

To screen and identify ideal leading compounds from a drug library (ZINC15 database) with potential inhibition of aminopeptidase N(CD13) to contribute to medication design and development.

Results

Two novel natural compounds, ZINC000000895551 and ZINC000014820583, from the ZINC15 database were found to have a higher binding affinity and more favorable interaction energy binding with CD13 with less rodent carcinogenicity, Ames mutagenicity, and non-inhibition with cytochrome P-450 2D6. Molecular dynamics simulation analysis suggested that the 2 complexes, ZINC000000895551-CD13 and ZINC000014820583-CD13, have favorable potential energy, and exist stably in the natural circumstances.

Conclusion

This study discovered that ZINC000000895551 and ZINC000014820583 w

SUBMITTER: Ge J 

PROVIDER: S-EPMC7244087 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature