Recent Trends on QSAR in the Pharmaceutical Perceptions

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Quantitative Structure-Activity Relationship (QSAR) is a field where true multidisciplinary approaches are being used. This volume titled Recent Trends on QSAR in the Pharmaceutical Perceptions ...
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Evaluation of the Pharmacological Descriptors Related to the Induction of Antimicrobial Activity by Using QSAR and Computational Mutagenesis

Pp. 63-98 (36)

Speranta Avram, Catalin Buiu, Corina Duda-Seiman, Florin Borcan, Daniel Duda-Seiman and Dan Mihailescu

Abstract

Antimicrobial peptides, also called body defense peptides, are highly conserved chemical structures. As these peptides have a wide distribution across the animal and vegetal kingdoms, this suggests their fundamental role as part of the immune system. These peptides are used against a wide range of pathogens, such as negative- and positive-gram bacteria, microbacteria, fungus, viruses, etc. Their wide action spectrum makes them important targets for pharmaceutical industry in order to obtain new structures by using drug design. Contrary to antibiotics, antimicrobial peptides do not develop resistance, have a wide action spectrum over a short period of time and have a bactericide action.

In this chapter, we present a set of pharmaceutical descriptors (isoelectric point of peptides, hydrophobicity, weighted holistic invariant molecular index, contact energy between neighboring amino acids, molecular volume and area, polar area, internal dipole moment, etc.) involved in QSAR studies of antimicrobial peptides activity (melittin, indolicidin, mastoporan, etc). Also for a number of 66 antimicrobial derivates, obtained through computational mutagenesis, we have evaluated and presented their pharmaceutical descriptors with possible contribution on antimicrobial activities.

Keywords:

Antimicrobial compounds, computational mutagenesis, QSAR.

Affiliation:

"Victor Babes" University of Medicine and Pharmacy Faculty of Pharmacy, Pharmaceutical Chem. Dept. 2nd Eftimie Murgu Sq., Timisoara-300041, ROMANIA