International Journal For Multidisciplinary Research

E-ISSN: 2582-2160     Impact Factor: 9.24

A Widely Indexed Open Access Peer Reviewed Multidisciplinary Bi-monthly Scholarly International Journal

Call for Paper Volume 7, Issue 1 (January-February 2025) Submit your research before last 3 days of February to publish your research paper in the issue of January-February.

Toxicity and Binding Assessment of Pararosaniline with Biological Proteins: Myoglobin and Hemoglobin (A Computational Approach)

Author(s) Ritika Singh, Nibedita Mahato, Dr. Prateek Pandya
Country India
Abstract This study explores the intricate molecular interactions between pararosaniline (BR9)
and crucial proteins, myoglobin (MB) and hemoglobin (HB), employing advanced
computational docking methodologies. The study prepares a protein structure by
removing the solvent molecules and irrelevant ligands, ensuring a refined
environment for accurate docking stimulations. Additionally, the ligand structure of
pararosaniline undergoes optimization to facilitate compatibility with docking
software utilizing CB Dock and Seam Dock software. Docking simulations are
conducted carefully, with defined parameters allowing for the exploration of various
binding modes and prediction of binding affinities. The comparative analysis of two
docking platforms serves to enhance the reliability of the results. Furthermore, the
study integrates the toxicity predictions of pararosaniline using computational tools
to discern potential biological implications. By intervening in structural biology,
computational chemistry, and toxicology, this comprehensive approach offers
profound insight into intricate molecular dynamics and potential toxicological
ramifications of pararosaniline interactions with myoglobin and hemoglobin.
Keywords Pararosaniline, Hemoglobin, Myoglobin, Docking Interaction.
Field Biology > Bio + Chemistry
Published In Volume 7, Issue 1, January-February 2025
Published On 2025-01-16
Cite This Toxicity and Binding Assessment of Pararosaniline with Biological Proteins: Myoglobin and Hemoglobin (A Computational Approach) - Ritika Singh, Nibedita Mahato, Dr. Prateek Pandya - IJFMR Volume 7, Issue 1, January-February 2025. DOI 10.36948/ijfmr.2025.v07i01.35356
DOI https://doi.org/10.36948/ijfmr.2025.v07i01.35356
Short DOI https://doi.org/g82gn9

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