title: 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.forename: Ashona
authors.initials: A
authors.lastname: Singh
authors.forename: Ndumiso
authors.initials: N
authors.lastname: Mhlongo
authors.affiliation: School of Health Sciences, University of KwaZulu-Natal, Westville, Durban 4001, South Africa. soliman@ukzn.ac.za.
authors.forename: Mahmoud E S
authors.initials: ME
authors.lastname: Soliman
mesh_terms: D001688:Biological Products / Q000737:chemistry*; D019295:Computational Biology / Q000379:methods*; D055808:Drug Discovery / Q000379:methods*; D004791:Enzyme Inhibitors / Q000737:chemistry / Q000302:isolation & purification*; D006026:Glycoside Hydrolases / Q000037:antagonists & inhibitors*; D006031:Glycosylation; D006801:Humans; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D009369:Neoplasms / Q000188:drug therapy / Q000378:metabolism
chemical_list: D001688:Biological Products; D004791:Enzyme Inhibitors; D006026:Glycoside Hydrolases