
International Journal For Multidisciplinary Research
E-ISSN: 2582-2160
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A Widely Indexed Open Access Peer Reviewed Multidisciplinary Bi-monthly Scholarly International Journal
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Volume 7 Issue 1
January-February 2025
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Toxicity and Binding Assessment of Pararosaniline with Biological Proteins: Myoglobin and Hemoglobin (A Computational Approach)
Author(s) | Ritika Singh, Nibedita Mahato, Dr. Prateek Pandya |
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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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E-ISSN 2582-2160

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