Article

Integrated Computational Pipeline for the Identification of Novel PARP-1 Inhibitors: Hybrid Virtual Screening and Molecular Dynamics Simulations

2024-08-12

Abstract excerpt

<title>Abstract</title> <p>Despite the promising anticancer properties of PARP-1 inhibitors, their clinical use is hindered by side effects. It is crucial to explore new structural variants of these inhibitors to increase efficacy and minimize side effects, enhancing their clinical viability and therapeutic scope. In this study, we developed a virtual screening workflow that synergistically integrates Transfoxmol...

Topics

Open a Topic to create a Post that cites this publication.

Identifiers and source

Literature Corpus work: b8fcb135-d84f-52e1-8f9e-dce545710d40
DOI: 10.21203/rs.3.rs-4746837/v1

Open publication

Related research

Semantic proximity does not establish scientific evidence.

Click a neighbor to travelStep 1 · 12 closest

Integrated Computational Pipeline for the Identification of Novel PARP-1 Inhibitors: Hybrid Virtual Screening and Molecular Dynamics SimulationsDOI 10.21203/rs.3.rs-4746837/v1Read

Integrating machine learning driven virtual screening and molecular dynamics simulations to identify potential inhibitors targeting PARP1 against prostate cancerSemantic proximity Read

Structure-based design of new potent and highly selective PARP-1 inhibitor for treating colorectal cancerSemantic proximity Read

A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screeningSemantic proximity Read

Drug repurposing for SARS-CoV-2: a high-throughput molecular docking, molecular dynamics, machine learning, and DFT studySemantic proximity Read

Study of combining virtual screening and antiviral treatments of the Sars-CoV-2 (Covid-19)Semantic proximity Read

Molecular Dynamics and Energetic Insights into Novel PARP15 Inhibitors: A Structural Approach for Targeting BRCA-Mutated Breast Cancer.Semantic proximity Read

Virtual Screening in the Cloud Identifies Potent and Selective ROS1 Kinase InhibitorsSemantic proximity Read

Bioinformatics-driven discovery of novel EGFR kinase inhibitors as anti-cancer therapeutics: In silico screening and in vitro evaluation.Semantic proximity Read

In-Silico Screening and Molecular Dynamics Simulation of Drug Bank Experimental Compounds against SARS-CoV-2Semantic proximity Read

AlphaFold3 and RoseTTAFold All-Atom structures enable radiosensitizers discovery by targeting multiple DNA damage repair proteinsSemantic proximity Read

Engaging an engineered PARP-2 catalytic domain mutant to solve the complex structures harboring approved drugs for structure analyses.Semantic proximity Read

Cooperative molecular interaction networks govern PARP1 inhibitor selectivity and binding affinitySemantic proximity Read