Deformation density components analysis of fullerene-based anti-HIV drugs

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• 作者：Sara Fakhraee (1)
  Maryam Souri (1)
  
  1. Department of Chemistry ; College of Sciences ; Payame Noor University ; P.O. Box 19395-3697 ; Tehran ; Iran
  
• 关键词：Deformation density ; Deformation natural orbital ; Density functional calculation ; Fullerene ; based anti ; HIV drug ; HIV inhibitor ; Kinetic energy pressure ; Orbital relaxation
• 刊名：Journal of Molecular Modeling
• 出版年：2014
• 出版时间：November 2014
• 年：2014
• 卷：20
• 期：11
• 全文大小：1,871 KB
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• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Computer Applications in Chemistry
  Biomedicine
  Molecular Medicine
  Health Informatics and Administration
  Life Sciences
  Computer Application in Life Sciences
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：0948-5023

文摘

Deformation density analysis is performed on fullerene-based anti-HIV agents to investigate the influence of charge redistribution on the capability of binding to HIV enzymes. Two types of HIV inhibitors including malonic acid- and amino acid-type C60 derivatives are considered to study. Total deformation density and its components including orbital relaxation and kinetic energy pressure are obtained for C60 derivatives. The deformation natural orbitals for each component of deformation density are assessed and their amounts of charge displacement are quantified to evaluate the binding affinity of HIV inhibitors. The results show that the orbital relaxation plays a more prominent role in deformation of electron density of studied compounds. Among the considered drugs, the amino acid-type derivatives, N-(carboxymethyl)-2,5-dicarboxylic fulleropyrrolidines, show the most charge displacement. Moreover, the investigation into the deformation density of amino acid-type functional groups on C60 reveals that the connection of functional groups to the 5,6-ring junction results more displaced charge than the connection to the 6,6-ring junction. Figure Deformation density analysis of fullerene-based anti-HIV drugs