Dataset Information

Pharmacophore modeling, docking and molecular dynamics simulation for identification of novel human protein kinase C beta (PKCβ) inhibitors.

ABSTRACT: Protein kinase Cβ (PKCβ) is considered as an attractive molecular target for the treatment of COVID-19-related acute respiratory distress syndrome (ARDS). Several classes of inhibitors have been already identified. In this article, we developed and validated ligand-based PKCβ pharmacophore models based on the chemical structures of the known inhibitors. The most accurate pharmacophore model, which correctly predicted more than 70% active compounds of test set, included three aromatic pharmacophore features without vectors, one hydrogen bond acceptor pharmacophore feature, one hydrophobic pharmacophore feature and 158 excluded volumes. This pharmacophore model was used for virtual screening of compound collection in order to identify novel potent PKCβ inhibitors. Also, molecular docking of compound collection was performed and 28 compounds which were selected simultaneously by two approaches as top-scored were proposed for further biological research.

Supplementary information

The online version contains supplementary material available at 10.1007/s11224-022-02075-y.

SUBMITTER: Starosyla SA

PROVIDER: S-EPMC9553083 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature

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Pharmacophore modeling, docking and molecular dynamics simulation for identification of novel human protein kinase C beta (PKCβ) inhibitors.

Starosyla Sergiy A SA Volynets Galyna P GP Protopopov Mykola V MV Bdzhola Volodymyr G VG Pashevin Denis O DO Polishchuk Valentyna O VO Kozak Taisiia O TO Stroi Dmytro O DO Dosenko Victor E VE Yarmoluk Sergiy M SM

Structural chemistry 20221011 3

Protein kinase Cβ (PKCβ) is considered as an attractive molecular target for the treatment of COVID-19-related acute respiratory distress syndrome (ARDS). Several classes of inhibitors have been already identified. In this article, we developed and validated ligand-based PKCβ pharmacophore models based on the chemical structures of the known inhibitors. The most accurate pharmacophore model, which correctly predicted more than 70% active compounds of test set, included three aromatic pharmacopho ...[more]

PMID: 36248344

Dataset Information

Pharmacophore modeling, docking and molecular dynamics simulation for identification of novel human protein kinase C beta (PKCβ) inhibitors.

Supplementary information

Publications

Pharmacophore modeling, docking and molecular dynamics simulation for identification of novel human protein kinase C beta (PKCβ) inhibitors.

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