Publication:
Particular interaction between efavirenz and the HIV-1 reverse transcriptase binding site as explained by the ONIOM2 method

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Issued Date

2005

Resource Type

Article

File Type

application/pdf

ISSN

92614

DOI

10.1016/j.cplett.2005.02.023

Other identifier(s)

2-s2.0-16244380541

Rights Holder(s)

Scopus

Bibliographic Citation

Chemical Physics Letters. Vol 405, (2005), p.198-202

Suggested Citation

Nunrium P., Kuno M., Saen-Oon S., Hannongbua S. Particular interaction between efavirenz and the HIV-1 reverse transcriptase binding site as explained by the ONIOM2 method. Chemical Physics Letters. Vol 405, (2005), p.198-202. doi:10.1016/j.cplett.2005.02.023 Retrieved from: https://hdl.handle.net/20.500.14740/6156

Title

Particular interaction between efavirenz and the HIV-1 reverse transcriptase binding site as explained by the ONIOM2 method

Author(s)

Nunrium P.
 Kuno M.
 Saen-Oon S.
 Hannongbua S.

Abstract

Particular interaction between efavirenz and the HIV-1 reverse transcriptase binding site was investigated, based on the B3LYP/6-31G(d,p) and ONIOM2 methods. The interaction between efavirenz and Lys101 was found to be the strongest interaction, typically, -11.29 kcal/mol. The stability of this complex system leads to the foundation of the estimated binding energy of approximately -22.66 kcal/mol. Moreover, two hydrogen bonds between benzoxazin-2-one, and the backbone carbonyl oxygen and the backbone amino hydrogen of Lys101 were observed. These hydrogen bond interactions play an important role in the bound efavirenz/HIV-1 RT complex. © 2005 Elsevier B.V. All rights reserved.

Subject(s)

Aromatic compounds
 Binding energy
 Conformations
 Crystal structure
 Enzyme inhibition
 Hydrogen bonds
 Quantum theory
 Viruses
 X ray analysis
 Drug resistance
 Efavirenz
 Non-neucleoside inhibitor binding pockets (NNIBP)
 X-ray structure
 Drug products

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URI

https://hdl.handle.net/20.500.14740/6156

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Scopus: Year 1983-2021

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