VOLUME 6 NUMBER 2 (July to December 2013)

Philipp. Sci. Lett. 2013 6 (2) 231-240
available online: November 29, 2013

*Corresponding author
Email Address: jbbillones@up.edu.ph
Submitted: July 25, 2013
Revised: September 16, 2013
Accepted: September 26, 2013


Multiple linear regression modelof Shiga toxin inhibitory activity ofdihydroquinazolinone derivativesof Retro-2cycl

by Liza T. Billones1 and Junie B. Billones2*

1Department of Epidemiology and Biostatistics, College of Public Health
2Institute of Pharmaceutical Sciences, National Institutes of Health
 and Department of Physical Sciences and Mathematics, College of Arts and Sciences
 University of the Philippines Manila
 Taft Avenue, Ermita, Manila, Philippines 1000
Quantitative Structure-Activity Relationship (QSAR)study was carried out on dihydroquinazolinonederivatives of Retro-2cycl using multiple linearregression methodology. The model shows that theactivities of these compounds against Shiga toxin(Stx) are dependent on the partial charges on N10and C3, absolute hardness (η), and a lipophilicity parametermilogP. Stx tend to be inhibited by a lipophilic and electronicallysoft compound with electron-rich N10 and electron deficient C3atoms. Furthermore, a retro-2cycl derivative is likely to be activeagainst Stx if its AM1-level HOMO energy is above -8.74 kcal/mol and its topologic polar surface area (tPSA) does not exceed35.0 Å2. These data are crucial in structure optimization of Retro-2cycl-based Shiga toxin inhibitors.

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