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Your search keyword '"Golub, Andriy G."' showing total 2 results
Start Over Author "Golub, Andriy G." Journal bioorganic medicinal chemistry letters
2 results on '"Golub, Andriy G."'

1. ASK1 pharmacophore model derived from diverse classes of inhibitors.

Author

Starosyla SA, Volynets GP, Bdzhola VG, Golub AG, Protopopov MV, and Yarmoluk SM

Subjects
Dose-Response Relationship, Drug, Drug Evaluation, Preclinical, Humans, MAP Kinase Kinase Kinase 5 metabolism, Models, Molecular, Molecular Conformation, Protein Kinase Inhibitors chemical synthesis, Protein Kinase Inhibitors chemistry, Structure-Activity Relationship, MAP Kinase Kinase Kinase 5 antagonists & inhibitors, Protein Kinase Inhibitors pharmacology
Abstract

The three-dimensional pharmacophore model of apoptosis signal-regulating kinase 1 (ASK1) inhibitors has been developed with PharmaGist program. The positions of pharmacophore features in the model correspond to conformations of ASK1 highly active inhibitors in which they interact with ATP-binding site of ASK1. The generated pharmacophore model allows accurately predict active and inactive compounds and can be of great use for virtual screening aimed at discovering novel ASK1 inhibitors., (Copyright © 2014 Elsevier Ltd. All rights reserved.)

Published
2014
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2. Identification of novel PARP-1 inhibitors by structure-based virtual screening.

Author

Hannigan K, Kulkarni SS, Bdzhola VG, Golub AG, Yarmoluk SM, and Talele TT

Subjects
Catalytic Domain, Drug Design, Enzyme Inhibitors pharmacology, Humans, Molecular Docking Simulation, Poly (ADP-Ribose) Polymerase-1, Poly(ADP-ribose) Polymerases chemistry, Poly(ADP-ribose) Polymerases metabolism, Pyrimidines pharmacology, Quinazolinones pharmacology, Structure-Activity Relationship, Enzyme Inhibitors chemistry, Poly(ADP-ribose) Polymerase Inhibitors, Pyrimidines chemistry, Quinazolinones chemistry
Abstract

Poly(ADP-ribose)polymerase-1 (PARP-1) is an abundant and ubiquitous chromatin-bound nuclear protein. PARP-1, a DNA repair enzyme, has been in the limelight as a chemotherapeutic target. In this study, we demonstrated the successful use of structure-based virtual screening to identify inhibitors of PARP-1 from Otava databases comprised of nearly 260,000 compounds. Five novel inhibitors belonging to thienopyrimidinone, isoquinolinoquinazolinone, pyrroloquinazolinone, and cyclopentenothienopyrimidinone scaffolds revealed inhibitory potencies with IC50 values ranged from 9.57μM to 0.72μM. Structural features relevant to the activity of these novel compounds within the active site of PARP-1 are discussed in detail and will guide future SAR investigation on these scaffolds., (Copyright © 2013 Elsevier Ltd. All rights reserved.)

Published
2013
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