Anti-cancer glycosidase inhibitors from natural products: a computational and molecular modelling perspective.

Abstract

The implementation of computational tools in pharmaceutics has proven an effectual strategy in creating harmony between the physical and chemical aspects of proteins and potential inhibitors. This is achieved by bringing to life the three dimensional retrospect of biological systems, which takes into consideration computational approaches such as quantum mechanics and molecular dynamics to facilitate drug design and discovery. In this work, we aim to provide a summary of the computational aspects of naturally derived anti-cancer inhibitors targeting the enzyme family of glycosidases. Our study offers insight into the evolution of drug discovery, molecular modelling and molecular binding modes of natural product inhibitors associated with glycosidase enzymes.

• Authors: Ashona Singh, Ndumiso Mhlongo, Mahmoud E S Soliman
• Journal: Anti-cancer agents in medicinal chemistry (Anticancer Agents Med Chem) Vol. 15 Issue 8 Pg. 933-46 ( 2015) ISSN: 1875-5992 [Electronic] Netherlands
• PMID: 25706917 (Publication Type: Journal Article, Review)

Chemical References

• Biological Products
• Enzyme Inhibitors
• Glycoside Hydrolases

Topics

• Biological Products (chemistry)
• Computational Biology (methods)
• Drug Discovery (methods)
• Enzyme Inhibitors (chemistry, isolation & purification)
• Glycoside Hydrolases (antagonists & inhibitors)
• Glycosylation
• Humans
• Models, Molecular
• Molecular Dynamics Simulation
• Neoplasms (drug therapy, metabolism)