title: QSAR analysis for ADA upon interaction with a series of adenine derivatives as inhibitors.
abstract: The kinetic parameters of adenosine deaminase such as Km and Ki were determined in the absence and presence of adenine derivatives (R1-R24) in sodium phosphate buffer (50 mM; pH 7.5) solution at 27 degrees C. These kinetic parameters were used for QSAR analysis. As such, we found some theoretical descriptors to which the binding affinity of adenosine deaminase (ADA) towards several adenine nucleosides as inhibitors is correlated. QSAR analysis has revealed that binding affinity of the adenine nucleosides upon interaction with ADA depends on the molecular volume, dipole moment of the molecule, electric charge around the N1 atom, and the highest of positive charge for the related molecules.
authors.affiliation: Institute of Biochemistry and Biophysics, Faculty of Science, University of Tehran, Tehran, Iran. moosavi@ibb.ut.ac.ir
authors.forename: A A
authors.initials: AA
authors.lastname: Moosavi-Movahedi
authors.forename: S
authors.initials: S
authors.lastname: Safarian
authors.forename: G H
authors.initials: GH
authors.lastname: Hakimelahi
authors.forename: G
authors.initials: G
authors.lastname: Ataei
authors.forename: D
authors.initials: D
authors.lastname: Ajloo
authors.forename: S
authors.initials: S
authors.lastname: Panjehpour
authors.forename: S
authors.initials: S
authors.lastname: Riahi
authors.forename: M F
authors.initials: MF
authors.lastname: Mousavi
authors.forename: S
authors.initials: S
authors.lastname: Mardanyan
authors.forename: N
authors.initials: N
authors.lastname: Soltani
authors.forename: A
authors.initials: A
authors.lastname: Khalafi-Nezhad
authors.forename: H
authors.initials: H
authors.lastname: Sharghi
authors.forename: H
authors.initials: H
authors.lastname: Moghadamnia
authors.forename: A A
authors.initials: AA
authors.lastname: Saboury
mesh_terms: D000225:Adenine / Q000031:analogs & derivatives* / Q000378:metabolism; D000243:Adenosine Deaminase / Q000737:chemistry* / Q000378:metabolism; D058892:Adenosine Deaminase Inhibitors; D006801:Humans; D015394:Molecular Structure; D011485:Protein Binding; D021281:Quantitative Structure-Activity Relationship; D013223:Statistics as Topic
chemical_list: D058892:Adenosine Deaminase Inhibitors; D000243:Adenosine Deaminase; D000225:Adenine