Molecular Docking, ADMET, QSAR, Biological Activity and Toxicity Prediction of Selected Natural Products and Act as the Stimulators of Antioxidant Superoxide Dismutase Enzyme

Authors

  • Muhammad Tawhid  Biotechnology and Genetic Engineering, Noakhali Science and Technology University (NSTU), Bangladesh
  • Muhammed Amanat  Department of Pharmacy, Eastern University, Bangladesh
  • Mohammed Mafizul Islam  Biotechnology and Genetic Engineering, Noakhali Science and Technology University (NSTU), Bangladesh
  • Md. Murad Hossain   Biotechnology and Genetic Engineering, Noakhali Science and Technology University (NSTU), Bangladesh

Keywords:

Natural products, antioxidants, superoxide dismutase, molecular docking, biological activity, ADMET study, QSAR, Toxicity

Abstract

Objective: Antioxidants are substances that can prevent or delay cell damage caused by free radicals, which are unstable molecules produced by the body, in response to the environment and other pressures. Molecular docking is used to predict and analyze the interactions between protein receptors and ligands. In this study, efforts have been made to identify natural products with antioxidant activity using Autodock PyRx 0.8.. Methods: Autodock PyRx 0.8 was used to prepare for docking and was also used to calculate the binding energy. Virtual analysis of the docking site was analyzed by PyRx, PyMol & Discovery studio 2020 clients. The structure of the superoxide dismutase (1CB4) was obtained from the protein data bank and the structure of the ligand was collected from the PubChem database. Results: All selected ligands (ligands 1, 3, 4, 5, 6) compared to the standard drug ascorbic acid satisfied Lipinski's rule of five and exhibited the highest binding affinity except ligand 2. The higher binding affinity and drug conductivity of all compounds suggest that it could be further explored as SOD promoters. Conclusion: We found that selected natural products could be potential antioxidants.

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International Journal of Scientific Research in Chemistry

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Published

2022-04-30

Issue

Volume 7, Issue 2, March-April-2022

Section

Research Articles

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How to Cite

[1]
Muhammad Tawhid, Muhammed Amanat, Mohammed Mafizul Islam, Md. Murad Hossain, " Molecular Docking, ADMET, QSAR, Biological Activity and Toxicity Prediction of Selected Natural Products and Act as the Stimulators of Antioxidant Superoxide Dismutase Enzyme, International Journal of Scientific Research in Chemistry(IJSRCH), ISSN : 2456-8457, Volume 7, Issue 2, pp.32-45, March-April-2022.