Insight into the molecular mechanism of P-glycoprotein mediated drug toxicity induced by bioflavonoids: an integrated computational approach

• Main Authors: Wongrattanakamon, Pathomwat, Lee, Vannajan Sanghiran, Nimmanpipug, Piyarat, Sirithunyalug, Busaban, Chansakaow, Sunee, Jiranusornkul, Supat
• Format: Article
• Published: Taylor & Francis 2017
• Subjects: Q Science (General); QD Chemistry
• Online Access: http://eprints.um.edu.my/22779/; https://doi.org/10.1080/15376516.2016.1273428
• Institution: Universiti Malaya

In this work, molecular docking, pharmacophore modeling and molecular dynamics (MD) simulation were rendered for the mouse P-glycoprotein (P-gp) (code: 4Q9H) and bioflavonoids; amorphigenin, chrysin, epigallocatechin, formononetin and rotenone including a positive control; verapamil to identify prot...