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Combination of ligand and structure based virtual screening approaches for the discovery of potential PARP1 inhibitors.

ABSTRACT: Poly (ADP-ribose) polymerase 1 (PARP1) has high therapeutic value as biomolecular target for research and development of small molecules with antineoplastic activity, since it is upregulated in many cancers, especially in ovarian and BRCA 1/2 mutated breast cancers. Decades of investigation of PARP inhibitors (PARPi) have led to the approval of several drug compounds, however clinical application of PARPi in cancer therapy is limited due to a number of factors, including low selectivity, weak affinity and undesired side effects. Thus, identification of novel drug-like chemical compounds with alternatives to the known PARPi chemical scaffolds, binding modes and interaction patterns with amino acid residues in the active site is of high therapeutic importance. In this study we applied a combination of ligand- and structure-based virtual screening approaches with the goal of identification of novel potential PARPi.

SUBMITTER: Al-Sanea MM

PROVIDER: S-EPMC9467328 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature

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Combination of ligand and structure based virtual screening approaches for the discovery of potential PARP1 inhibitors.

Al-Sanea Mohammad M MM Chilingaryan Garri G Abelyan Narek N Mamikonyan Michael M Gasparyan Hayk H Hovhannisyan Sargis S Hamdi Abdelrahman A Ali Ahmed R AR Selim Samy S Mohamed Ahmed A B AAB

PloS one 20220912 9

Poly (ADP-ribose) polymerase 1 (PARP1) has high therapeutic value as biomolecular target for research and development of small molecules with antineoplastic activity, since it is upregulated in many cancers, especially in ovarian and BRCA 1/2 mutated breast cancers. Decades of investigation of PARP inhibitors (PARPi) have led to the approval of several drug compounds, however clinical application of PARPi in cancer therapy is limited due to a number of factors, including low selectivity, weak af ...[more]

PMID: 36094927

Dataset Information

Combination of ligand and structure based virtual screening approaches for the discovery of potential PARP1 inhibitors.

Publications

Combination of ligand and structure based virtual screening approaches for the discovery of potential PARP1 inhibitors.

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