An in silico approach uncovering the competency of oncolytic human adenovirus 52 for targeted breast cancer virotherapy

Sep 21, 2026

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An in silico study investigates Human Adenovirus 52 as a potent oncolytic virus for targeted breast cancer virotherapy. Breast cancer is framed as a major global health threat, with key objectives to demonstrate the virus’s cancer-targeting and tumor-eliminating capacity while minimizing harm to healthy tissues. Computational drug-design workflows include BRCA1 and Adenovirus 52 structural retrieval and validation, docking, molecular dynamics interaction analysis, and MMGBSA binding-energy evaluation. Docking yields a significant score, with RMSD/RMSF and stable radius of gyration supporting effective complexes and strong binding free energy release.

LanguageEnglish

CategoryResearch & Report

FormatPDF

Pages16

Reading Time40 min

AccessFree to download

Background and Rationale

Breast cancer burden and need for advanced therapies

Research Objectives

Assess oncolytic potency and validate computational accuracy

Methods Overview

Structure retrieval and validation with Ramachandran plots

Docking, molecular interactions, molecular dynamics, MMGBSA

Results and Findings

Docking scores and MD stability indicators

Binding free energy and implications

[www. nature.com/scientificreports](www. nature.com/scientificreports) OPEN An in silico approach uncovering the competency of oncolytic human adenovirus 52 for targeted breast cancer virotherapy Muhammad Naveed1􀀍, Zainab Batool1, Tariq Aziz2, Khushbakht Javed1, NoumanAli1, Hafiz Muzzammel Rehman3, MetabAlharbi4, Abdullah FAlasmari4 & Abdulrahman Alshammari4􀀍 Breast cancer remains a major health threat throughout the world specifically in women above 30 years of age however, it is rarely known to affect men as well. It is characterized by the abnormal division of cells in the breast tissue resulting in the development of breast malignancies. Various risk factors contributing to breast cancer include age, family history, genetic mutations (chiefly in BRCA1 and BRCA2 genes) along with hormonal imbalances (oestrogen, progesterone, HER2) . Early detection which can be obtained through frequent rounds of self-examination, mammographic scanning, and clinical assessment plays a crucial role in the prevention of the disease. In addition, appropriate diagnosis assists in better therapeutic responses. This study highlights the considerable health risks associated with the conventional treatment procedures which arise and increased demand of advanced, secure, and risk-free treatment alternatives. Oncolytic viruses are potentially apparent for the aim of improving cancer therapeutics with reduced side effects. These viruses act as the fundamental therapeutic agent themselves that selectively target and kill malignant cells without harm to healthy tissues. The key objective of the research is to provide evidence that Human Adenovirus 52 is a potent oncolytic virus and to highlight its capacity to target and eliminate cancer cells with precision while causing the least amount of harm to healthy tissues. Validating the insilico method entails evaluating the precision and dependability of the computational modelling by contrasting the in-silico predictions with the findings from the experiments rank as the secondary objective. The workflow of this research utilized in-silico computational drug designing approaches including retrieval of tertiary structures of both the target Breast Cancer Type 1 Susceptibility Protein (BRCA1) and the viral Human Adenovirus 52 protein, their validation generating Ramachandran Plots determining favoured amino acid residue angles and prediction of their active residues. Furthermore, the study focused on the molecular dynamics docking of proteins, interpretation of molecular interactions between the docked complex, as well as the assessment of the molecular dynamic simulations (MD) in addition to their MMGBSA binding energy calculations. A successful docking between BRCA1 and Adenovirus protein provided a significant score of 329.2 +/-24.3, furthermore, MD simulations showed a high RMSD peak at 2.8 Å, RMSF were maximum at 3.5 Å with highest protein–protein interaction, the radius of gyration was stable throughout the simulation representing elastic stability along with a high energy interaction value of-7882 kCal/mol. Moreover, the MMGBSA calculation results showed a notable release of binding free energy of-68.96 kCal/mol demonstrating effective bond formation between the docked complex. These findings propose the effectiveness of Human Adenovirus 52 to treat cancer. The selected oncolytic Human Adenovirus 52 is a potential candidate for the target specific treatment of breast cancer through virotherapy. This computeraided drug discovery presents significant potential in targeting cancer cells and would assist in the development of potent drug reagents for the cancer therapy. Keywords Oncolytic, Human adenovirus 52, Breast cancer, In-silico, Virotherapy [www. nature.com/scientificreports/](www. nature.com/scientificreports/) 1Department of Biotechnology, Faculty of Science and Technology, University of Central Punjab, Lahore 54590, Pakistan. 2Laboratory of Animal Health Food Hygiene and Quality,

FAQs

What is the primary focus of the study?

The study focuses on evaluating whether Human Adenovirus 52 functions as an effective oncolytic virus for targeted breast cancer virotherapy.

How does the study validate the computational (in silico) approach?

It validates the insilico method by assessing the precision and reliability of computational modeling through comparison with experimental findings.

What computational analyses support the proposed effectiveness?

Analyses include protein structure validation, docking to evaluate complex scores, molecular dynamics to assess stability (RMSD/RMSF and radius of gyration), and MMGBSA to estimate binding free energy release.

Sep 21, 2026

Uploaded by Eden