Evidence map›Paper›PMID 40265429›Full record

ArticleCurrent pharmaceutical design2025

Unveiling Promising PARP12 Inhibitors through Virtual Screening for Cancer Therapy.

Sara Seifeldin, Mohd Saeed, Hanan Ali Alatawi, Khalid Alshaghdali, Samra Siddiqui, Amal Abu Sabaa, Hatem Rabie, Ankit Srivastava, Dharmendra Kumar Yadav, Amir Saeed

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Article in Current pharmaceutical design, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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1 · What the graph read from it

What it found

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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

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3 · Its place in the literature

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4 · The record

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5 · Who and what money

Authors and funding

10 authors.

Sara SeifeldinDepartment of Clinical Laboratory Science, College of Applied Medical Science, University of Hail, Hail P.O. Box 2240, Saudi Arabia.
Mohd SaeedDepartment of Biology, College of Science, University of Hail, Hail, Saudi Arabia.
Hanan Ali AlatawiDepartment of Biological Sciences, University College of Haqel, University of Tabuk, Tabuk, Saudi Arabia.
Khalid AlshaghdaliDepartment of Clinical Laboratory Science, College of Applied Medical Science, University of Hail, Hail P.O. Box 2240, Saudi Arabia.
Samra SiddiquiDepartment Health Services Management, College of Public Health and Health Informatics, University of Hail, Hail, Saudi Arabia.
Amal Abu SabaaDepartment of Immunology, Genetics and Pathology, Experimental and Clinical Oncology, Uppsala University, Uppsala, Sweden.
Hatem RabieHail Regional Laboratory, Ministry of Health, Hail, Saudi Arabia.
Ankit SrivastavaDepartment of Biology, Kusuma School of Biological Sciences, Indian Institute of Technology Delhi (IIT Delhi), Hauz Khas, New Delhi, India.
Dharmendra Kumar YadavDepartment of Biologics, College of Pharmacy, Gachon University, Hambakmoeiro, Yeonsugu, Incheon City 21924, South Korea.ORCID 0000-0003-1102-1993
Amir SaeedDepartment of Clinical Laboratory Science, College of Applied Medical Science, University of Hail, Hail P.O. Box 2240, Saudi Arabia.

Funding

University of Hail, Saudi Arabia RG-21 160
6 · The paper itself

Abstract

backgroundPoly (ADP-ribose) polymerase 12 (PARP12) plays a crucial role in DNA damage response (DDR) through DNA repair, maintaining genomic stability. Mutations in PARP12 contribute to genomic instability, leading to cancer progression. Targeting PARP12 mutants with small molecule inhibitors offers a promising therapeutic strategy.

objectiveThis study aims to identify potent inhibitors for PARP12 mutants using molecular docking-based virtual screening from the National Cancer Institute (NCI) compound library, followed by molecular dynamics (MD) simulations to validate binding stability.

methodsHomology models of human PARP12 mutants were developed for virtual screening. The topscoring compounds were refined through molecular docking, and their stability was analyzed using allatomistic MD simulations. Binding free energy (MMGBSA) calculations and structural dynamics assessments, including RMSD, RMSF, RoG, and SASA, were conducted to evaluate the drug-receptor interactions.

resultsThree promising inhibitors, NCI-32743, NCI-32982, and NCI-659779, demonstrated high binding affinity and stability with PARP12 mutants. These compounds showed significant inhibitory potential, maintaining strong interactions with the target protein throughout the simulation period. ADMET and pharmacokinetic analyses confirmed their drug likeness and potential for further development.

conclusionThe identified inhibitors exhibit strong potential for targeting PARP12 mutants in cancer therapy. Further

Indexed as

Antineoplastic AgentsNeoplasmsPoly(ADP-ribose) Polymerase InhibitorsPoly(ADP-ribose) PolymerasesDrug Screening Assays, AntitumorHumansMolecular Docking SimulationMolecular Dynamics SimulationAntineoplastic AgentsPARP2 protein, humanPoly(ADP-ribose) Polymerase InhibitorsPoly(ADP-ribose) PolymerasesCancerdrug discoverymolecular dockingmolecular dynamicsPARP12 inhibitorsvirtual screening.

Identifiers

PMID40265429

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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 Socratic graph.