ABSTRACT

Background: P-glycoprotein is an efflux transporter implicated in drug resistance in arthritic patients. Coadministration of medicinal herbal components as inhibitors may configure the transporter in favour of the drug, thus curtailing its expulsion. Objective: This study endeavours to analyze the components of antiarthritic herbs in inhibition of p-glycoprotein receptor thus enhancing the possibility of retention of coadministered antiarthritic medications in the cell. Methods: Druggability and pharmacokinetic profile of the compounds were examined. Cluster analysis of p-glycoprotein inhibitors was performed with ChemMine based on structural similarities and physicochemical properties. Molecular docking utilizing Discovery Studio, was performed to interpret the maximum binding affinity between 22 inhibitory compounds and the receptor (6C0V). Results: The docking analyses revealed that the inhibitors viz., thionuphlutine B (Nuphar pumilum), kihadanin A (Phellodendron amurense) and kopsamine (Kopsia arborea) bind with -187.15, -150.85 and -126.20 (Kcal/mol) energy, respectively. Conclusion: Molecular dynamics simulation validated the stability of the receptor-thionuphlutine B complex, which may thus be recognized as the lead compound in augmentation of drug bioavailability inside the cell, along with its herbal antiarthritic therapeutic efficacy. Keywords : antiarthritic, docking, inhibitors, medicinal herbs, p-glycoprotein
Publication date: 01/01/2025

https://ijbpas.com/pdf/2025/January/MS_IJBPAS_2025_8478.pdf

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https://doi.org/10.31032/IJBPAS/2025/14.1.8478