---
title: "PRMT5 in multiple cancers and AI-driven hit identification from 1.5M compounds"
id: "biorxiv-6-targeting-prmt5-across-cancers-and-ai-driven-discovery-of-candidate-compounds"
canonical_url: "https://medichelpline.com/clinical-feed/biorxiv-6-targeting-prmt5-across-cancers-and-ai-driven-discovery-of-candidate-compounds"
content_type: "clinical_feed_article"
specialty: "Oncology"
source_name: "bioRxiv (Biomedical Preprints)"
source_url: "https://www.biorxiv.org/content/10.64898/2026.10.19.760131v1?rss=1"
published_at: "2026-10-24T12:00:00.000Z"
evidence_level: "Verified Feed"
license: "CC-BY-NC-4.0 / Informational Use"
---
# PRMT5 in multiple cancers and AI-driven hit identification from 1.5M compounds
## Provenance & Clinical Metadata
- **Canonical URL:** https://medichelpline.com/clinical-feed/biorxiv-6-targeting-prmt5-across-cancers-and-ai-driven-discovery-of-candidate-compounds
- **Specialty:** [Oncology](https://medichelpline.com/clinical-feed/oncology.md)
- **Primary Source:** bioRxiv (Biomedical Preprints)
- **Source URL:** [Original Journal Publication](https://www.biorxiv.org/content/10.64898/2026.10.19.760131v1?rss=1)
- **Published At:** 2026-10-24T12:00:00.000Z
- **Evidence Rating:** Verified Feed
## Executive GIST (TL;DR)
- The authors investigated **PRMT5** using pan-cancer bioinformatics; multiple public resources (TIMER3, GEPIA2, UALCAN/CPTAC, Human Protein Atlas, cBioPortal, STRING, Enrichr) were queried to map expression, protein levels, alterations, immune infiltration and co-expression networks across tumor types. - Data indicated tumor-specific prognostic associations with particular emphasis on GBM, LGG and KIRC, where mRNA expression, protein abundance or genetic alterations correlated with survival metrics in the analyses reported. - The team implemented a deep neural network virtual screen that processed roughly 1.5 million PubChem compounds; model performance reached a ROC-AUC = 0.9857 according to the source. - Three candidate PubChem CIDs were prioritized by the AI pipeline: CID 44345182, CID 2794188 and CID 44345334; subsequent in silico filtering steps were applied. - Molecular docking against PRMT5 (PDB ID: 4X61) was performed; CID 44345182 achieved a docking score of -9.8 kcal/mol, compared with -9.2 kcal/mol for the reference ligand reported in the preprint. - ADMET filtering, toxicity prediction and 100 ns molecular dynamics simulations were used to assess stability and drug-like properties; trajectory stability and binding metrics led investigators to nominate CID 44345182 as the potential hit. - The authors noted that further experimental validation is required to establish CID 44345182 as a viable PRMT5 inhibitor; the source did not report biochemical IC50s, cellular activity data, or in vivo efficacy results. - A competing interest was disclosed: R.A.A.-A. is founder of OxUpp and a founder/shareholder of PharmaPrecision; other authors declared no financial interests according to the source.
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Sanowar Hossan, [ View ORCID Profile](http://orcid.org/0009-0004-0467-6494)Abdullah Al Rafi, [ View ORCID Profile](http://orcid.org/0009-0006-5510-4124)Deri Damien Hagidok, [ View ORCID Profile](http://orcid.org/0000-0001-5073-3163)Alok Kumer, [ View ORCID Profile](http://orcid.org/0000-0001-8943-1912)Md. Enamul Kabir Talukder, [ View ORCID Profile](http://orcid.org/0000-0001-5668-2176)Md. Chayan Ali, [ View ORCID Profile](http://orcid.org/0000-0002-0762-9034)Rasel A. Al-Amin doi: https://doi.org/10.64898/2026.10.19.760131 This article is a preprint and has not been certified by peer review [[what does this mean?](https://www.biorxiv.org/about/FAQ#unrefereed)]. Sohel Rana 1 Computational and AI-Driven Drug Discovery Unit, OxUpp BioResearch Center, OxUpp Bangladesh.; * [Find this author on Google Scholar](https://www.biorxiv.org/lookup/google-scholar?link_type=googlescholar&gs_type=author&author%5B0%5D=Sohel%2BRana%2B "Open in new tab") * [Find this author on PubMed](https://www.biorxiv.org/lookup/external-ref?access_num=Rana%20S&link_type=AUTHORSEARCH "Open in new tab") * [Search for this author on this site](https://www.biorxiv.org/search/author1%3ASohel%2BRana%2B) * [ORCID record for Sohel Rana](http://orcid.org/0000-0003-1116-8768 "Open in new tab") Md. Sanowar Hossan 1 Computational and AI-Driven Drug Discovery Unit, OxUpp BioResearch Center, OxUpp Bangladesh.; * [Find this author on Google Scholar](https://www.biorxiv.org/lookup/google-scholar?link_type=googlescholar&gs_type=author&author%5B0%5D=Md.%2BSanowar%2BHossan%2B "Open in new tab") * [Find this author on PubMed](https://www.biorxiv.org/lookup/external-ref?access_num=Hossan%20MS&link_type=AUTHORSEARCH "Open in new tab") * [Search for this author on this site](https://www.biorxiv.org/search/author1%3AMd.%2BSanowar%2BHossan%2B) Abdullah Al Rafi 2 Computational and AI-Driven Drug Discovery Unit, OxUpp BioResearch Center, OxUpp Bangladesh. Department of Biochemistry and Biotechnology, University of Science and Technology Chittagong, Chattogram, Bangladesh.; * [Find this author on Google Scholar](https://www.biorxiv.org/lookup/google-scholar?link_type=googlescholar&gs_type=author&author%5B0%5D=Abdullah%2BAl%2BRafi%2B "Open in new tab") * [Find this author on PubMed](https://www.biorxiv.org/lookup/external-ref?access_num=Rafi%20AA&link_type=AUTHORSEARCH "Open in new tab") * [Search for this author on this site](https://www.biorxiv.org/search/author1%3AAbdullah%2BAl%2BRafi%2B) * [ORCID record for Abdullah Al Rafi](http://orcid.org/0009-0004-0467-6494 "Open in new tab") Deri Damien Hagidok 1 Computational and AI-Driven Drug Discovery Unit, OxUpp BioResearch Center, OxUpp Bangladesh.; * [Find this author on Google Scholar](https://www.biorxiv.org/lookup/google-scholar?link_type=googlescholar&gs_type=author&author%5B0%5D=Deri%2BDamien%2BHagidok%2B "Open in new tab") * [Find this author on PubMed](https://www.biorxiv.org/lookup/external-ref?access_num=Hagidok%20DD&link_type=AUTHORSEARCH "Open in new tab") * [Search for this author on this site](https://www.biorxiv.org/search/author1%3ADeri%2BDamien%2BHagidok%2B) * [ORCID record for Deri Damien Hagidok](http://orcid.org/0009-0006-5510-4124 "Open in new tab") Alok Kumer 1 Computational and AI-Driven Drug Discovery Unit, OxUpp BioResearch Center, OxUpp Bangladesh.; * [Find this author on Google Scholar](https://www.biorxiv.org/lookup/google-scholar?link_type=googlescholar&gs_type=author&author%5B0%5D=Alok%2BKumer%2B "Open in new tab") * [Find this author on PubMed](https://www.biorxiv.org/lookup/external-ref?access_num=Kumer%20A&link_type=AUTHORSEARCH "Open in new tab") * [Search for this author on this site](https://www.biorxiv.org/search/author1%3AAlok%2BKumer%2B) * [ORCID record for Alok Kumer](http://orcid.org/0000-0001-5073-3163 "Open in new tab") Md. Enamul Kabir Talukder 3 Computational and AI-Driven Drug Discovery Unit, OxUpp BioResearch Center, OxUpp Bangladesh. College of Pharmacy, University of Louisiana at Monroe, United States of America (USA).; * [Find this author on Google Scholar](https://www.biorxiv.org/lookup/google-scholar?link_type=googlescholar&gs_type=author&author%5B0%5D=Md.%2BEnamul%2BKabir%2BTalukder%2B "Open in new tab") * [Find this author on PubMed](https://www.biorxiv.org/lookup/external-ref?access_num=Talukder%20ME&link_type=AUTHORSEARCH "Open in new tab") * [Search for this author on this site](https://www.biorxiv.org/search/author1%3AMd.%2BEnamul%2BKabir%2BTalukder%2B) * [ORCID record for Md. Enamul Kabir Talukder](http://orcid.org/0000-0001-8943-1912 "Open in new tab") Md. Chayan Ali 4 Computational and AI-Driven Drug Discovery Unit, OxUpp BioResearch Center, OxUpp Bangladesh. Department of Molecular Biosciences, The University of Texas at Austin, Texas, United States.; * [Find this author on Google Scholar](https://www.biorxiv.org/lookup/google-scholar?link_type=googlescholar&gs_type=author&author%5B0%5D=Md.%2BChayan%2BAli%2B "Open in new tab") * [Find this author on PubMed](https://www.biorxiv.org/lookup/external-ref?access_num=Ali%20MC&link_type=AUTHORSEARCH "Open in new tab") * [Search for this author on this site](https://www.biorxiv.org/search/author1%3AMd.%2BChayan%2BAli%2B) * [ORCID record for Md. Chayan Ali](http://orcid.org/0000-0001-5668-2176 "Open in new tab") Rasel A. Al-Amin 5 Computational and AI-Driven Drug Discovery Unit, OxUpp BioResearch Center, OxUpp Bangladesh. OxUpp, Stockholm, Sweden. Department of Chemistry, Chemistry Research Laboratory, University of Oxford, 12 Mansfield Road, Oxford, OX1 3TA, United Kingdom. * [Find this author on Google Scholar](https://www.biorxiv.org/lookup/google-scholar?link_type=googlescholar&gs_type=author&author%5B0%5D=Rasel%2BA.%2BAl-Amin%2B "Open in new tab") * [Find this author on PubMed](https://www.biorxiv.org/lookup/external-ref?access_num=Al-Amin%20RA&link_type=AUTHORSEARCH "Open in new tab") * [Search for this author on this site](https://www.biorxiv.org/search/author1%3ARasel%2BA.%2BAl-Amin%2B) * [ORCID record for Rasel A. Al-Amin](http://orcid.org/0000-0002-0762-9034 "Open in new tab") * For correspondence: drrasel.alamin@gmail.com * [Abstract](https://www.biorxiv.org/content/10.64898/2026.10.19.760131v1)[](https://www.biorxiv.org/panels_ajax_tab/biorxiv_tab_art/node:5900195/1) * [Info/History](https://www.biorxiv.org/content/10.64898/2026.10.19.760131v1.article-info)[](https://www.biorxiv.org/panels_ajax_tab/biorxiv_tab_info/node:5900195/1) * [Metrics](https://www.biorxiv.org/content/10.64898/2026.10.19.760131v1.article-metrics)[](https://www.biorxiv.org/panels_ajax_tab/article_tab_metrics/node:5900195/1) * [Supplementary material](https://www.biorxiv.org/content/10.64898/2026.10.19.760131v1.supplementary-material)[](https://www.biorxiv.org/panels_ajax_tab/biorxiv_tab_data/node:5900195/1) * [ Preview PDF](https://www.biorxiv.org/content/10.64898/2026.10.19.760131v1.full.pdf+html)[](https://www.biorxiv.org/panels_ajax_tab/biorxiv_tab_pdf/node:5900195/1) ![Loading](https://www.biorxiv.org/sites/all/modules/contrib/panels_ajax_tab/images/loading.gif) ## Abstract Protein arginine methyltransferase 5 (PRMT5) is a promising anticancer target, yet existing inhibitors shown limited clinical efficacy. Here, we paired multi-omics pan-cancer profiling with a machine learning virtual screening pipeline. Bioinformatics analyses with TIMER3, GEPIA2, UALCAN/CPTAC, the Human Protein Atlas, cBioPortal, STRING and Enrichr revealed widespread of PRMT5 mRNA expression, protein abundance, survival, genetic alteration, immune infiltration and co-expression networks with tumor-specific prognostic impact in GBM, LGG and KIRC. A deep neural network screened about 1.5 million PubChem compounds and deep neural network reached a ROC-AUC = 0.9857 and prioritized three candidates, CID 44345182, CID 2794188 and CID 44345334. Subsequent molecular docking against PRMT5 (PDB ID: 4X61), ADMET filtering and toxicity prediction, and 100 ns molecular dynamics (MD) simulations identified CID 44345182 as the potential hit, similar the docking scores of -9.8 compared with -9.2 kcal/mol for the reference ligand in binding affinity and trajectory stability. These findings clarify the context-dependent roles of PRMT5 and further experiment validations are needed to establish CID 44345182 as a promising candidate. ### Competing Interest Statement R.A.A.-A. is the founder of OxUpp and a founder and shareholder of PharmaPrecision. The remaining authors declare no financial interests or personal relationships that could have influenced the work reported in this paper. Copyright The copyright holder for this preprint is the author/funder, who has granted bioRxiv a license to display the preprint in perpetuity. All rights reserved. No reuse allowed without permission. bioRxiv and medRxiv thank the following for their generous financial support: > The Chan Zuckerberg Initiative, Cold Spring Harbor Laboratory, the Sergey Brin Family Foundation, California Institute of Technology, Centre National de la Recherche Scientifique, Fred Hutchinson Cancer Center, Imperial College London, Massachusetts Institute of Technology, Stanford University, The University of Edinburgh, University of Washington, and Vrije Universiteit Amsterdam. [Donate to openRxiv ](https://www.zeffy.com/en-US/donation-form/donate-to-make-a-difference-10981) [ Back to top](https://www.biorxiv.org/content/10.64898/2026.10.19.760131v1?rss=1#page) [ Previous](https://www.biorxiv.org/content/10.64898/2026.04.25.720773v2 "A knowledge graph-guided framework for multitask single-cell analysis")[Next ](https://www.biorxiv.org/content/10.64898/2026.10.20.760460v1 "Crystalline silica exposure causes latent biomechanical abnormalities along the cardiopulmonary axis") Posted October 24, 2026. [ Download PDF](https://www.biorxiv.org/content/10.64898/2026.10.19.760131v1.full.pdf) Print/Save Options [Download PDF](https://www.biorxiv.org/content/biorxiv/early/2026/10/24/2026.10.19.760131.full.pdf)Full Text & In-line FiguresXML [More Info](https://www.biorxiv.org/about/FAQ#PrintOptions "More Information on Print/Save Options") [Supplementary Material ](https://www.biorxiv.org/content/10.64898/2026.10.19.760131v1.supplementary-material) [ Email](https://www.biorxiv.org/ "Email this Article") [ Share](https://www.biorxiv.org/) Targeting PRMT5 Across Cancers and AI-Driven Discovery of Candidate Compounds Sohel Rana, Md. Sanowar Hossan, Abdullah Al Rafi, Deri Damien Hagidok, Alok Kumer, Md. Enamul Kabir Talukder, Md. Chayan Ali, Rasel A. Al-Amin bioRxiv 2026.10.19.760131; doi: https://doi.org/10.64898/2026.10.19.760131 This article is a preprint and has not been certified by peer review [[what does this mean?](https://www.biorxiv.org/about/FAQ#unrefereed)]. 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