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Gayatri Tummalapenta,
- Student, Btech. Biotechnology, SRM University, KTR branch, Tamil Nadu, India
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OBJECTIVES: The primary objective of this study is to determine the potential of phytochemical constituents of Withania somnifera in treating Spinal Muscular Atrophy, an autosomal recessive genetic neurodegenerative disorder through computational techniques. To investigate the binding affinity of phytocompound to the target protein S.Pombe SMN YG-Dimer through molecular docking. Besides, evaluating the pharmacological attributes of phytochemical constituents to asses their ability as an ideal prospect for developing therapeutic medication. METHODS: The target protein S.Pombe SMN YG-Dimer of PDB ID: 4RG5 was extracted and downloaded from the Protein Data Bank (PDB) database. Later, the phytocompounds were extracted and downloaded from the IMPPAT database. Swiss ADME webserver was used for evaluating the pharmacological properties and pharmacokinetics of phytocompounds. Finally, Molecular docking was achieved by PyRx webserver. RESULTS: Molecular docking analysis revealed that Withasomnine emerged as the most favorable phytocompound among other selected phytocompounds. Withasomnine demonstrated a significant binding affinity of -7.9 towards the target protein, indicating the need for further investigation. Moreover, Withasomnine exhibited favorable pharmacological properties and pharmacokinetic profiles, positioning it as a promising candidate for drug development. CONCLUSION: The phytocompound Withasomnine with the highest binding affinity to the target protein indicates a promising prospect for developing a therapeutic medication for treating Spinal Muscular Atrophy. KEYWORDS: Spinal Muscular Atrophy, S.Pombe SMN YG-Dimer, Withania somnifera, phytocompound, Molecular Docking, ADMET analysis.
Keywords: Spinal Muscular Atrophy, S.Pombe SMN YG-Dimer, Withania somnifera, phytocompound, Molecular Docking, ADMET analysis.
[This article belongs to Research & Reviews : Journal of Computational Biology (rrjocb)]
Gayatri Tummalapenta. Computational Investigation of Withania somnifera Compounds Targeting S.Pombe SMN YG-Dimer in Spinal Muscular Atrophy: Insights from Molecular Docking Analysis. Research & Reviews : Journal of Computational Biology. 2024; 13(02):-.
Gayatri Tummalapenta. Computational Investigation of Withania somnifera Compounds Targeting S.Pombe SMN YG-Dimer in Spinal Muscular Atrophy: Insights from Molecular Docking Analysis. Research & Reviews : Journal of Computational Biology. 2024; 13(02):-. Available from: https://journals.stmjournals.com/rrjocb/article=2024/view=0
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Research & Reviews : Journal of Computational Biology
| Volume | 13 |
| Issue | 02 |
| Received | 15/05/2024 |
| Accepted | 14/10/2024 |
| Published | 04/11/2024 |
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