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

被引：23
作者：
Nunrium, P
Kuno, M
Saen-Oon, S
Hannongbua, S
机构：
[1] Kasetsart Univ, Fac Sci, Dept Chem, Bangkok 10900, Thailand
[2] Srinakharinwirot Univ, Dept Chem, Bangkok 10330, Thailand
[3] Chulalongkorn Univ, Dept Chem, Computat Chem Unit Cell, Bangkok 10330, Thailand
来源：
CHEMICAL PHYSICS LETTERS | 2005年 / 405卷 / 1-3期
关键词：
D O I：
10.1016/j.cplett.2005.02.023
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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. (c) 2005 Elsevier B.V. All rights reserved.
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页码：198 / 202
页数：5
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