Computational Study of Phytoconstituents in Myxopyrum Smilacifolium Blume against Inflammatory Mediator TNF-α

Author(s): Raveesha Peeriga*, Aminabee Shaik, Parimala Kolli, Adithya Veeroji, Anusha Kandula, Praneeth Varma, Mohansai Maragani, Jhansi Chintalapudi, Sri Akhil Yenduri, Alekhya Kodali, Pravallika Gunturu, Sireesha Kancherla, Sindhu Sri Reddy, Lakshmana Rao Atmakuri and Bharghava Bhushan Rao Pathangi


Secondary metabolites in plants have been used in health care for the treatment of various ailments since ancient times. The current study was carried out to investigate on phytoconstituents in Myxopyrum smilacifolium against an inflammatory mediator TNF-α. Ligand and protein pdbqt files were prepared and docking was done by using Autodock 4.0 and Biovia Studio Visualizer. The docking finding revealed that Myxopyroside shown -5.1 kcal/mol which is high and mere significant docking score of natural immunosuppressive capsaicin and standard drug Methylprednisolone of -4.8 kcal/mol and -5.4 kcal/mol respectively. The obtained results were proven to posses the inhibition activity against TNF-α. The evaluated pharmacokinetic parameters of the only 3 phytoconstituents obeyed Lipinski’s rule of 5. Exploration of simulation studies on Myxopyroside are in need to ensure inhibition of inflammatory mediator TNF-α.

image 10.4303/JDAR/236215

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