A CAMD-QSAR METHODOLOGY FOR
PROSPECTING THE POTENTIAL ACTIVE
ANTIHISTAMINIC SUBSTANCES: CLASS OF
MANDELIC ACID ESTERS.
PAUL-GABRIEL ANOAICA1*, MIHAELA-BIANCA ANOAICA2,
EMILIA AMZOIU1, LUCIAN GIUBELAN3, MARIANA TĂTUCU1
1Department of Physical Chemistry, Faculty of Pharmacy
2Molinette Hospital, Neurology II, Department of Neurosciences,
Headache Centre, University of Turin, Via Cherasco 15, I–10126 Torino,
Italy
3Department of Infectious Diseases, Faculty of Medicine Craiova
1,3University of Medicine and Pharmacy of Craiova, 2–4 Petru Rareş
Street, 200349 Craiova, Romania
*corresponding author: gabriel@umfcv.ro
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Abstract:

A first step in a pharmaceutical micro-production laboratory is to create new
potential active substances, starting from a specified class of pro-drugs. In this regard, the article presents a way of handling two biological properties for a class of substances. It was chosen the mandelic acid esters class – with antihistaminic activity. In this case, we observed the logarithm of partition coefficient for biological membrane (log P) and the log (1/C) antihistaminic activity, were C represents the minimum molar concentration needed to obtain a clear antihistaminic response. Knowing these properties for 11 substances, predictions can be made for other substances from this pharmaceutical class. Note that, if we increase the biological pursued properties the accuracy and credibility of default predictions will increase. We are interested in the extreme values of activity (minimum and especially maximum) for the biological properties handled.

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