Affiliation:
1. Department of Pharmacy, The Fifth People\'s Hospital of Datong City, Datong Shanxi Province, People’s republic of China
Abstract
Background:
Aminopeptidase N (APN) is a type II transmembrane zinc ion-dependent metalloprotease.
It is closely related to many processes of tumor occurrence and development, such as the formation
of new blood vessels and tumor metastasis. Recent studies have shown that APN is a member of
the family of surface markers of liver cancer stem cells. Therefore, APN small molecule inhibitors may
have multiple compound functions, exerting multiple anti-tumor effects at multiple stages of cancer occurrence
and development.
Methods:
Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices
Analysis (CoMSIA) approaches were employed in the study.
Results:
Both internal and external cross-validations were conducted to obtain high predictive and satisfactory
CoMFA model (q2 = 0.627, r2 = 0.995, SEE = 0.043) and CoMSIA model (q2 = 0.575, r2 = 0.998,
SEE = 0.031) values. The statistical results obtained from CoMFA and CoMSIA models were found to be
credible and having remarkable predictive power.
Conclusion:
The results of 3D-QSAR are reliable and significant with high predictive (q2) ability, and a
lower value of the standard error of estimation indicates a good correlation between predicted and observed
activity. All these results have revealed many useful structural insights to improve the activity of
the newly designed APN small molecule inhibitors.
Publisher
Bentham Science Publishers Ltd.
Subject
Drug Discovery,Pharmaceutical Science,Molecular Medicine