ArticleMolecules (Basel, Switzerland)2019
Structure-Based Pharmacophore Modeling, Virtual Screening, Molecular Docking and Biological Evaluation for Identification of Potential Poly (ADP-Ribose) Polymerase-1 (PARP-1) Inhibitors.
Article in Molecules (Basel, Switzerland), 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 25 papers.
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The trial behind it
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Who cites it
25 citing papers in PubMed.
- Discovery of potent and highly selective sodium-dependent glucose cotransporter 2 (SGLT2) inhibitors for treating diabetic nephropathy.Frontiers in pharmacology · 2026Article
- Identification of a novel and high-affinity cyclic peptide targeting Keap1 for inflammation treatment by a combined virtual screening strategy.Journal of enzyme inhibition and medicinal chemistry · 2025Article
- Identification of novel potent peptide inhibitors targeting the polo-box domain of PLK1: structure-based pharmacophore modelling, virtual screening, molecular docking, molecular dynamics study and biological evaluation.Journal of enzyme inhibition and medicinal chemistry · 2025Article
- Structure-based design of new potent and highly selective PARP-1 inhibitor for treating colorectal cancer.Journal of enzyme inhibition and medicinal chemistry · 2025Article
- Varespladib attenuatesRedox report : communications in free radical research · 2025Article
- Discovery of a novel PLK1 inhibitor with high inhibitory potency using a combined virtual screening strategy.Journal of enzyme inhibition and medicinal chemistry · 2025Article
- Design, development, and therapeutic applications of PARP-1 selective inhibitors.Future medicinal chemistry · 2025Review
- Valorization of a Natural Compound Library in Exploring Potential Marburg Virus VP35 Cofactor Inhibitors via an In Silico Drug Discovery Strategy.Current issues in molecular biology · 2025Article
- Discovery of novel and potent celastrol derivatives as PRDX1 inhibitors for cancer therapy through structure-based virtual screening.Frontiers in pharmacology · 2025Article
- Discovery of novel and potent dual-targeting AXL/HDAC2 inhibitors for colorectal cancer treatment via structure-based pharmacophore modelling, virtual screening, and molecular docking, molecular dynamics simulation studies, and biological evaluation.Journal of enzyme inhibition and medicinal chemistry · 2024Article
- Comprehensive machine learning boosts structure-based virtual screening for PARP1 inhibitors.Journal of cheminformatics · 2024Article
- Discovery of potent heat shock protein 90 (Hsp90) inhibitors: structure-based virtual screening, molecular dynamics simulation, and biological evaluation.Journal of enzyme inhibition and medicinal chemistry · 2023Article
- Discovery of dual S-RBD/NRP1-targeting peptides: structure-based virtual screening, synthesis, biological evaluation, and molecular dynamics simulation studies.Journal of enzyme inhibition and medicinal chemistry · 2023Article
- Selection of potential natural compounds for poly-ADP-ribose polymerase (PARP) inhibition in glioblastoma therapy by in silico screening methods.Saudi journal of biological sciences · 2023Article
- Biochemical Targets and Molecular Mechanism of Matrine against Aging.International journal of molecular sciences · 2023Article
- e-Pharmacophore modeling and in silico study of CD147 receptor against SARS-CoV-2 drugs.Genomics & informatics · 2023Article
- Identification of novel and potent dual-targeting HDAC1/SPOP inhibitors using structure-based virtual screening, molecular dynamics simulation and evaluation ofFrontiers in pharmacology · 2023Article
- Synthesis, biological evaluation, and molecular modeling studies of new benzoxazole derivatives as PARP-2 inhibitors targeting breast cancer.Scientific reports · 2022Article
- 3,4‑Dihydroxyacetophenone attenuates oxidative stress‑induced damage to HUVECs via regulation of the Nrf2/HO‑1 pathway.Molecular medicine reports · 2022Article
- Identification of highly effective inhibitors against SARS-CoV-2 main protease: From virtual screening to in vitro study.Frontiers in pharmacology · 2022Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
Poly (ADP-ribose) polymerase-1 (PARP-1) plays critical roles in many biological processes and is considered as a potential target for anticancer therapy. Although some PARP-1 inhibitors have been reported, their clinical application in cancer therapy is limited by some shortcomings such as weak affinity, low selectivity and adverse side effects. To identify highly potent and selective PARP-1 inhibitors, an integrated protocol that combines pharmacophore mapping, virtual screening and molecular docking was constructed. It was then used as a screening query to identify potent leads with unknown scaffolds from an in-house database. Finally, four retrieved compounds were selected for biological evaluation. Biological testing indicated that the four compounds showed strong inhibitory activities on the PARP-1 (
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.