Your browser doesn't support javascript.
loading
Show: 20 | 50 | 100
Results 1 - 1 de 1
Filter
Add more filters










Database
Language
Publication year range
1.
J Chem Inf Model ; 62(16): 3910-3927, 2022 08 22.
Article in English | MEDLINE | ID: mdl-35948439

ABSTRACT

Natural polyamines (PAs) are key players in cellular homeostasis by regulating cell growth and proliferation. Several observations highlight that PAs are also implicated in pathways regulating cell death. Indeed, the PA accumulation cytotoxic effect, maximized with the use of bovine serum amine oxidase (BSAO) enzyme, represents a valuable strategy against tumor progression. In the present study, along with the design, synthesis, and biological evaluation of a series of new spermine (Spm) analogues (1-23), a mixed structure-based (SB) and ligand-based (LB) protocol was applied. Binding modes of BSAO-PA modeled complexes led to clarify electrostatic and steric features likely affecting the BSAO-PA biochemical kinetics. LB and SB three-dimensional quantitative structure-activity relationship (Py-CoMFA and Py-ComBinE) models were developed by means of the 3d-qsar.com portal, and their analysis represents a strong basis for future design and synthesis of PA BSAO substrates for potential application in oxidative stress-induced chemotherapy.


Subject(s)
Antineoplastic Agents , Quantitative Structure-Activity Relationship , Antineoplastic Agents/pharmacology , Antineoplastic Agents/therapeutic use , Ligands , Molecular Docking Simulation , Monoamine Oxidase/metabolism , Polyamines/metabolism , Polyamines/pharmacology , Spermine/pharmacology , Spermine/therapeutic use
SELECTION OF CITATIONS
SEARCH DETAIL
...