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