---
title: "Cu(II) Coordination Enhances Doxorubicin DNA Binding: Integrated Computational and Spectroscopic S"
id: "biorxiv-7-integrated-computational-and-spectroscopic-analyses-to-unravel-the-role-of-cu"
canonical_url: "https://medichelpline.com/clinical-feed/biorxiv-7-integrated-computational-and-spectroscopic-analyses-to-unravel-the-role-of-cu"
content_type: "clinical_feed_article"
specialty: "Oncology"
source_name: "bioRxiv (Biomedical Preprints)"
source_url: "https://www.biorxiv.org/content/10.64898/2026.09.11.750536v1?rss=1"
published_at: "2026-09-14T12:00:00.000Z"
evidence_level: "Verified Feed"
license: "CC-BY-NC-4.0 / Informational Use"
---
# Cu(II) Coordination Enhances Doxorubicin DNA Binding: Integrated Computational and Spectroscopic S
## Provenance & Clinical Metadata
- **Canonical URL:** https://medichelpline.com/clinical-feed/biorxiv-7-integrated-computational-and-spectroscopic-analyses-to-unravel-the-role-of-cu
- **Specialty:** [Oncology](https://medichelpline.com/clinical-feed/oncology.md)
- **Primary Source:** bioRxiv (Biomedical Preprints)
- **Source URL:** [Original Journal Publication](https://www.biorxiv.org/content/10.64898/2026.09.11.750536v1?rss=1)
- **Published At:** 2026-09-14T12:00:00.000Z
- **Evidence Rating:** Verified Feed
## Executive GIST (TL;DR)
- This preprint reports an integrated computational and spectroscopic analysis of how **Cu(II)** coordination alters the structure of **doxorubicin** (DOX) and its interaction with **DNA**. - Computational methods used include density functional theory (DFT), molecular docking, and molecular dynamics (MD) simulations to characterize DOX conformations and DOX–DNA association. - DFT characterization of the **Cu(II)-DOX** complex revealed coordination-induced structural and electronic changes consistent with reduced conformational freedom and increased molecular rigidity. - Docking and MD simulations established a stable **intercalative** mode of DOX association with DNA under the computational models used. - UV–Vis spectroscopy indicated an approximate tenfold increase in apparent DNA-binding affinity for DOX in the presence of **Cu(II)**. - Competitive fluorescence assays using ethidium bromide showed pronounced perturbation of DNA-associated fluorescence when DOX was coordinated to **Cu(II)**, supporting altered DNA recognition. - The results together support a coherent relationship in which **Cu(II)** coordination modulates DOX conformation toward an intercalation-compatible configuration, affecting DNA binding. - Authors propose metal coordination as a potential strategy to tune biomolecular interactions of anthracycline therapeutics; no competing interests were declared. - The study is presented as a bioRxiv preprint (posted September 14, 2026) and details were reported by the listed authors; specific experimental parameters beyond those summarized were not reported in the abstract.
## Clinical Analysis & Structured Key Points
Integrated Computational and Spectroscopic Analyses to unravel the Role of Cu(II) Coordination in Modulating Doxorubicin-DNA Binding | bioRxiv Skip to main content New Results Integrated Computational and Spectroscopic Analyses to unravel the Role of Cu(II) Coordination in Modulating Doxorubicin-DNA Binding View ORCID Profile Dipanshu Ranjan Pattanayak , View ORCID Profile Aditya Dileep Kurdekar , View ORCID Profile Chelli Sai Manohar , R Sarojini , View ORCID Profile R Dharmaraj doi: https://doi.org/10.64898/2026.09.11.750536 Dipanshu Ranjan Pattanayak 1 Sri Sathya Sai Institute of Higher Learning; Find this author on Google Scholar Find this author on PubMed Search for this author on this site ORCID record for Dipanshu Ranjan Pattanayak Aditya Dileep Kurdekar 1 Sri Sathya Sai Institute of Higher Learning; Find this author on Google Scholar Find this author on PubMed Search for this author on this site ORCID record for Aditya Dileep Kurdekar Chelli Sai Manohar 2 SRM University; Find this author on Google Scholar Find this author on PubMed Search for this author on this site ORCID record for Chelli Sai Manohar R Sarojini 3 Independent researcher; Find this author on Google Scholar Find this author on PubMed Search for this author on this site R Dharmaraj 4 Sri Sathya Sai Institute Higher Learning Find this author on Google Scholar Find this author on PubMed Search for this author on this site ORCID record for R Dharmaraj For correspondence: rdphd2010{at}gmail.com Abstract Info/History Metrics Preview PDF Abstract Doxorubicin (DOX) is a clinically important anthracycline whose anticancer activity is closely associated with DNA binding. However, the structural basis by which metal coordination modulates DOX-DNA association remains poorly understood. Here, an integrated computational and spectroscopic approach was employed to elucidate the role of Cu(II)-coordination in modulating the structure of DOX and its DNA binding. DFT, molecular docking, and molecular dynamics simulations established a stable intercalative association of DOX with DNA. At the same time, DFT-based characterization of Cu(II)-DOX revealed coordination induced structural and electronic changes consistent with reduced conformational freedom and increased rigidity. This led to the hypothesis that Cu(II) coordination may favor an intercalation-compatible configuration of DOX. UV-Vis and competitive fluorescence studies experimentally supported Cu(II)-dependent modulation of DOX-DNA association, with UV-Vis analysis indicating a substantial tenfold increase in apparent DNA-binding affinity and fluorescence measurements confirming pronounced perturbation of DNA-associated ethidium bromide. Collectively, the findings establish a coherent relationship between Cu(II) coordination, DOX conformational modulation, and DNA recognition, highlighting metal coordination as a potential strategy for tuning the biomolecular interactions of anthracycline therapeutics. Competing Interest Statement The authors have declared no competing interest. 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. Back to top Previous Posted September 14, 2026. Download PDF Email Thank you for your interest in spreading the word about bioRxiv. NOTE: Your email address is requested solely to identify you as the sender of this article. Your Email * Your Name * Send To * Enter multiple addresses on separate lines or separate them with commas. You are going to email the following Integrated Computational and Spectroscopic Analyses to unravel the Role of Cu(II) Coordination in Modulating Doxorubicin-DNA Binding Message Subject (Your Name) has forwarded a page to you from bioRxiv Message Body (Your Name) thought you would like to see this page from the bioRxiv website. Your Personal Message CAPTCHA This question is for testing whether or not you are a human visitor and to prevent automated spam submissions. Share Integrated Computational and Spectroscopic Analyses to unravel the Role of Cu(II) Coordination in Modulating Doxorubicin-DNA Binding Dipanshu Ranjan Pattanayak , Aditya Dileep Kurdekar , Chelli Sai Manohar , R Sarojini , R Dharmaraj bioRxiv 2026.09.11.750536; doi: https://doi.org/10.64898/2026.09.11.750536 Share This Article: Copy Citation Tools Integrated Computational and Spectroscopic Analyses to unravel the Role of Cu(II) Coordination in Modulating Doxorubicin-DNA Binding Dipanshu Ranjan Pattanayak , Aditya Dileep Kurdekar , Chelli Sai Manohar , R Sarojini , R Dharmaraj bioRxiv 2026.09.11.750536; doi: https://doi.org/10.64898/2026.09.11.750536 Citation Manager Formats BibTeX Bookends EasyBib EndNote (tagged) EndNote 8 (xml) Medlars Mendeley Papers RefWorks Tagged Ref Manager RIS Zotero Tweet Widget Facebook Like Google Plus One Subject Areas All Articles Animal Behavior and Cognition (7995) Biochemistry (18702) Bioengineering (14814) Bioinformatics (44299) Biophysics (22536) Cancer Biology (19659) Cell Biology (26827) Clinical Trials (138) Developmental Biology (13920) Ecology (20948) Epidemiology (2067) Evolutionary Biology (25403) Genetics (16134) Genomics (23449) Immunology (18651) Microbiology (42367) Molecular Biology (18013) Neuroscience (93228) Paleontology (696) Pathology (2975) Pharmacology and Toxicology (5079) Physiology (8088) Plant Biology (15961) Scientific Communication and Education (2094) Synthetic Biology (4546) Systems Biology (10210) Zoology (2381)
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