ArticleMolecular diversity2024
Identification of 5-nitroindazole as a multitargeted inhibitor for CDK and transferase kinase in lung cancer: a multisampling algorithm-based structural study.
Article in Molecular diversity, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 34 papers.
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Who cites it
34 citing papers in PubMed, 81 citations in OpenAlex.
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- Multitargeted comparative evaluation suggests 2-Aoeobenoxmide shows favourable in silico binding compared to Tucatinib against ERα, HER2, AKT1, EGFR, and PIK3CA in breast cancer.Scientific reports · 2026Article
- Repurposing acetyldigitoxin as a potential EZH2 inhibitor for non-small cell lung cancer: a computational and experimental approach.Journal of computer-aided molecular design · 2026Article
- Dacomitinib as a First-Line Therapy for Advanced EGFR-Mutated Non-Small Cell Lung Cancer Without Brain Metastases: A Multicenter Retrospective Observational Study.Cancer medicine · 2026Observational
- Multimodal evaluation of mannose engineered poly lactic glycolic acid nanoparticles with granulocyte colony stimulating factor focused delivery to bone marrow for neutropenia.Scientific reports · 2026Article
- Heptapharmacological activity of Quercetin-3-O-phosphate against lung cancer pathways.PloS one · 2026Article
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- Unveiling the Polypharmacological Potency of FDA-Approved Rebamipide for Alzheimer's Disease.Pharmaceuticals (Basel, Switzerland) · 2025Article
- Isoetin from Isoetaceae Exhibits Superior Pentatransferase Inhibition in Breast Cancer: Comparative Computational Profiling with FDA-Approved Tucatinib.Pharmaceuticals (Basel, Switzerland) · 2025Article
- Investigating the Inhibitory Effects of Paliperidone on RAGEs: Docking, DFT, MD Simulations, MMPBSA, MTT, Apoptosis, and Immunoblotting Studies.International journal of molecular sciences · 2025Article
- Lucidin fromPharmaceuticals (Basel, Switzerland) · 2025Article
- Multitargeted Docking, DFT-Based Optimisation, Pharmacokinetics, and MD Simulation Reveal 6-Oxidopamine HBr as a Multitargeted Inhibitor of Cervical Cancer Proteins.Current medicinal chemistry · 2025Article
- Evolution and Trends of Aptamers in Cancer Research: A Bibliometric Analysis of the Literature over the Last Decade.Current medicinal chemistry · 2025Article
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- Integrative computational approaches identify haptoglobin inhibitors to modulate erythrocyte sedimentation rate in trauma-linked inflammatory and haematological malignancies.Frontiers in chemistry · 2025Article
- Evaluating the multitargeted potency of Pixuvri against cell cycle regulation proteins in cervical cancer.Frontiers in oncology · 2025Article
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- Multitargeted docking approach reveals droxidopa against DNA replication and repair-related protein of cervical cancer.Scientific reports · 2024Article
Corrections and comments
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Lung cancer is the second most common cancer, which is the leading cause of cancer death worldwide. The FDA has approved almost 100 drugs against lung cancer, but it is still not curable as most drugs target a single protein and block a single pathway. In this study, we screened the Drug Bank library against three major proteins- ribosomal protein S6 kinase alpha-6 (6G77), cyclic-dependent protein kinase 2 (1AQ1), and insulin-like growth factor 1 (1K3A) of lung cancer and identified the compound 5-nitroindazole (DB04534) as a multitargeted inhibitor that potentially can treat lung cancer. For the screening, we deployed multisampling algorithms such as HTVS, SP and XP, followed by the MM\GBSA calculation, and the study was extended to molecular fingerprinting analysis, pharmacokinetics prediction, and Molecular Dynamics simulation to understand the complex's stability. The docking scores against the proteins 6G77, 1AQ1, and 1K3A were - 6.884 kcal/mol, - 7.515 kcal/mol, and - 6.754 kcal/mol, respectively. Also, the compound has shown all the values satisfying the ADMET criteria, and the fingerprint analysis has shown wide similarities and the water WaterMap analysis that helped justify the compound's suitability. The molecular dynamics of each complex have shown a cumulative deviation of less than 2 Å, which is considered best for the biomolecules, especially for the protein-ligand complexes. The best feature of the identified drug candidate is that it targets multiple proteins that control cell division and growth hormone mediates simultaneously, reducing the burden of the pharmaceutical industry by reducing the resistance chance.
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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.