Publication: In silico and multi-spectroscopic analyses on the interaction of 5-amino-8-hydroxyquinoline and bovine serum albumin as a potential anticancer agent
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Issued Date
2021
Resource Type
Language
eng
File Type
application/pdf
ISSN
20452322
Other identifier(s)
2-s2.0-85117422080
Rights Holder(s)
มหาวิทยาลัยศรีนครินทรวิโรฒ
Bibliographic Citation
Scientific Reports. Vol 11, No.1 (2021)
Suggested Citation
Ruankham W., Phopin K., Pingaew R., Prachayasittikul S., Prachayasittikul V., Tantimongcolwat T. In silico and multi-spectroscopic analyses on the interaction of 5-amino-8-hydroxyquinoline and bovine serum albumin as a potential anticancer agent. Scientific Reports. Vol 11, No.1 (2021). doi:10.1038/s41598-021-99690-2 Retrieved from: https://hdl.handle.net/20.500.14740/7847
Abstract
5-Amino-8-hydroxyquinoline (5A8HQ), an amino derivative of 8-hydroxyquinoline, has become a potential anticancer candidate because of its promising proteasome inhibitory activity to overcome and yet synergize bortezomib for fighting cancers. Therefore, in this study, its physicochemical properties and interaction activities with serum protein have extensively been elucidated by both in vitro and in silico approaches to fulfill the pharmacokinetic and pharmacodynamic gaps. 5A8HQ exhibited the drug-likeness properties, where oral administration seems to be a route of choice owing to its high-water solubility and intestinal absorptivity. Multi-spectroscopic investigations suggested that 5A8HQ tended to associate with bovine serum albumin (BSA), a representative of serum protein, via the ground-state complexation. It apparently bound in a protein cleft between subdomains IIA and IIIA of BSA as suggested by the molecular docking and molecular dynamics simulations. The binding was mainly driven by hydrogen bonding and electrostatic interactions with a moderate binding constant at 104 M−1, conforming with the predicted free fraction in serum at 0.484. Therefore, 5A8HQ seems to display a good bioavailability in plasma to reach target sites and exerts its potent pharmacological activity. Likewise, serum albumin is a good candidate to be reservoir and transporter of 5A8HQ in the circulatory system. © 2021, The Author(s).
Subject(s)
5-amino-8-hydroxyquinoline
Antineoplastic agent
Bovine serum albumin
Protein binding
Quinolinol derivative
Animal
Binding site
Bovine
Chemical structure
Chemistry
Circular dichroism
Human
Metabolism
Molecular docking
Molecular dynamics
Protein conformation
Spectrofluorometry
Thermodynamics
Ultraviolet spectrophotometry
Animals
Antineoplastic Agents
Binding Sites
Cattle
Circular Dichroism
Humans
Hydroxyquinolines
Molecular Docking Simulation
Molecular Dynamics Simulation
Molecular Structure
Protein Binding
Protein Conformation
Serum Albumin, Bovine
Spectrometry, Fluorescence
Spectrophotometry, Ultraviolet
Thermodynamics
Antineoplastic agent
Bovine serum albumin
Protein binding
Quinolinol derivative
Animal
Binding site
Bovine
Chemical structure
Chemistry
Circular dichroism
Human
Metabolism
Molecular docking
Molecular dynamics
Protein conformation
Spectrofluorometry
Thermodynamics
Ultraviolet spectrophotometry
Animals
Antineoplastic Agents
Binding Sites
Cattle
Circular Dichroism
Humans
Hydroxyquinolines
Molecular Docking Simulation
Molecular Dynamics Simulation
Molecular Structure
Protein Binding
Protein Conformation
Serum Albumin, Bovine
Spectrometry, Fluorescence
Spectrophotometry, Ultraviolet
Thermodynamics