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Online Journal of Bioinformatics

Volume 22 (2): 121-135, 2021.

In silico docking inhibition of p-glycoprotein by flavonoids.


D Jayasimha Rayalu1, Dowlathabad Muralidhara Rao2, P Seshapani 3 .


Department(s) 1Biotechnology, Global Institute of Biotechnology, Himayatnagar, Hyderabad-29. Andhra Pradesh, 2Sri Krishnadevaraya University, Anantapur, Andhra Pradesh, 3Microbiology, Sri Venkateswara University, Tirupathi, Andhra Pradesh. India.




Rayalu DJ, Rao DM, Seshapani P., In silico docking inhibition of p-glycoprotein by flavonoids, Onl J Bioinform., 22 (2): 121-135, 2021. Flavonoids are found in fruit, vegetables and plants. We describe In silico docking of flavonoids with P-glycoprotein (P-gp) involved in multidrug resistance (MDR). Homology modeling of human P-gp was done with crystal structure of 2HYD chain A multidrug ABC transporter by Modeller. Final model was refined by procheck and verify 3D graph programs subjected to flexible docking P-gp with flavonoids. We found that THR37, ALA42, ARG40 and ARG47 in P- gp had strong hydrogen bonding with Flavonoids and stability. Amongst 10 Flavonoids, Fistein showed optimal docking with P-gp.


Key words: Docking, Flavonoids, Homology Modelling, Molecular Dynamics and P-Glycoprotein.