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http://dx.doi.org/10.5012/bkcs.2013.34.8.2466

Characterization of Binding Mode of the Heterobiaryl gp120 Inhibitor in HIV-1 Entry: A Molecular Docking and Dynamics Simulation Study  

Gadhe, Changdev G. (Department of Bio-New Drug Development, College of Medicine, Chosun University)
Kothandan, Gugan (Department of Bio-New Drug Development, College of Medicine, Chosun University)
Cho, Seung Joo (Department of Bio-New Drug Development, College of Medicine, Chosun University)
Publication Information
Bulletin of the Korean Chemical Society / v.34, no.8, 2013 , pp. 2466-2472 More about this Journal
Abstract
Human immunodeficiency virus type-1 (HIV-1) is a causative agent of Acquired immunodeficiency syndrome (AIDS), which has affected a large population of the world. Viral envelope glycoprotein (gp120) is an intrinsic protein for HIV-1 to enter into human host cells. Molecular docking guided molecular dynamics (MD) simulation was performed to explore the interaction mechanism of heterobiaryl derivative with gp120. MD simulation result of inhibitor-gp120 complex demonstrated stability. Our MD simulation results are consistent with most of the previous mutational and modeling studies. Inhibitor has an interaction with the CD4 binding region. Van der Waals interaction between inhibitor and Val255, Thr257, Asn425, Met426 and Trp427 were important. This preliminary MD model could be useful in exploiting heterobiaryl-gp120 interaction in greater detail, and will likely to shed lights for further utilization in the development of more potent inhibitors.
Keywords
HIV-1; gp120; Heterobiaryl inhibitors; Molecular docking; MD simulation;
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