Theoretical modeling of HPV: QSAR and novodesign with fragment approach

Curr Comput Aided Drug Des. 2014;10(4):303-14. doi: 10.2174/1574886309666141126145756.

Abstract

Structure-activity relationships in a data set of HPV6-E1 helicase ATPase inhibitors were investigated based on two different sets of descriptors. Statistically significant four parameter Quantitative Structure-Activity Relationships (QSAR) models were constructed and validated in both cases (R(2)=0.849; R(2) cv=0.811; F=52.20; s(2)=0.25; N=42). A Fragment based QSAR (FQSAR) approach was applied for developing a fragment-QSAR equation, which enabled the construction of virtual structures for novel ATPase inhibitors with desired or pre-defined activity.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Adenosine Triphosphatases / antagonists & inhibitors*
  • DNA Helicases / antagonists & inhibitors*
  • Drug Design*
  • Enzyme Inhibitors / chemistry*
  • Enzyme Inhibitors / pharmacology*
  • Human papillomavirus 6 / drug effects*
  • Human papillomavirus 6 / enzymology
  • Humans
  • Inhibitory Concentration 50
  • Molecular Structure
  • Quantitative Structure-Activity Relationship*

Substances

  • Enzyme Inhibitors
  • Adenosine Triphosphatases
  • DNA Helicases