Evidence map›Paper›PMID 39917925›Full record

ArticleAnti-cancer agents in medicinal chemistry2025

A Systematic Quantitative Approach to Rational Drug Design and the Discovery of Novel Human Antigen R (HuR) Inhibitors.

Juhi Dey, Kumari Kaushiki, K M Abha Mishra, Paga Sudheer, Kalyan Kumar Sethi

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Article in Anti-cancer agents in medicinal chemistry, 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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5 · Who and what money

Authors and funding

5 authors.

Juhi DeyDepartment of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research Guwahati, Assam, 781101, India.
Kumari KaushikiDepartment of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research Guwahati, Assam, 781101, India.
K M Abha MishraDepartment of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research Guwahati, Assam, 781101, India.
Paga SudheerDepartment of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research Guwahati, Assam, 781101, India.
Kalyan Kumar SethiDepartment of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research Guwahati, Assam, 781101, India.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

background1,4-Naphthoquinone and its derivatives are recognized for their potent anticancer effects, establishing this pharmacophore as a key focus in cancer research. Their potential to modulate cellular pathways suggests they could be effective in developing new HuR inhibitors, targeting a protein crucial for regulating cancer- related gene expression. Compounds C1-C20 were designed by using Discovery Studio (DS) software.

methodsIn this study, a systematic approach involves scaffold hopping followed by additional research such as molecular docking, ADMET, drug-likeness, toxicity prediction, molecular dynamic (MD) simulation, and binding free energy analysis was used to discover novel Human Antigen R (HuR) inhibitors.

resultsIn molecular docking, 1,4-Naphthoquinone derivatives showed better interactions with the HuR protein compared to that of the conventional HuR inhibitor MS-444. Among twenty 1,4-Naphthoquinone derivatives, most of the compounds showed favorable pharmacokinetic characteristics. In the toxicity prediction model, most of the designed compounds were neither mutagenic nor carcinogenic. According to MD simulation, C5 is more stable than MS-444.

conclusionThe designed 1,4-Naphthoquinone derivatives have been found to be crucial structural motifs for the discovery of novel HuR inhibitors, which was well supported by the in-silico screening and molecular modeling methods.

Indexed as

Antineoplastic AgentsDrug DesignDrug DiscoveryELAV-Like Protein 1NaphthoquinonesDose-Response Relationship, DrugDrug Screening Assays, AntitumorHumansMolecular Docking SimulationMolecular Dynamics SimulationMolecular StructureStructure-Activity Relationship1,4-naphthoquinoneAntineoplastic AgentsELAVL1 protein, humanELAV-Like Protein 1Naphthoquinones14-naphthoquinoneHuman antigen Rmolecular dockingmolecular dynamic simulationpharmacokinetic characteristics.scaffold hopping

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PMID39917925

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