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Pharmacokinetic and molecular docking studies of Achyranthes aspera phytocompounds to exploring potential anti-tuberculosis activity

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Tuberculosis epidemic is at the highest risk and it is crucial to define new defenses against it. Rapid securing of medication achievements of TB requests elective curative methodologies. Utilization of medicinal plants considered to fortify chemotherapeutic regimens. This study comprises of evaluation of 118 Mtb H37 Rv protein structures that were obtained from PDB databank and 19 phytocompounds of Achyranthes aspera L. that were selected through GC-MS analysis. The aim of the study is to define a portable anti-tuberculosis drug with lesser toxicity and higher efficacy. For fulfilling the demanded objectives, in silico methodology was applied. PyRx tool was used to prepare dock file and docking analysis done by AutoDock Vina. Among 118 proteins, total 10 proteins were shortlisted based on the considering highest binding energy. Based on the top binding score, selected compounds were further analyzed by ADME properties to find the safe and effective drug-like compounds. The interaction studies were done by using Discovery Studio visualizer. Proteins with PDB IDs ITQ8, 1POH, 2FK8, 2JRC, 3B4Y, 3HZO, 3KXO, 3WQM, 4LJ1 and 5UGQ have high binding activity with compound number 1, 5, 10, 15, 16 and 17. The present study thus provide a perfect way to analyses effect of phytocompounds on cumulative group of proteins that are predicted to be involved in essential processes of M. tuberculosis and thought to be better therapeutic target.


Achyranthes aspera, ADMET, RO5, molecular docking, pharmacokinetics