Evaluation of the Pharmacological Descriptors Related to the Induction of Antimicrobial Activity by Using QSAR and Computational Mutagenesis
- Authors: Speranta Avram1, Catalin Buiu2, Corina Duda-Seiman3, Florin Borcan4, Daniel Duda-Seiman5, Dan Mihailescu6
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View Affiliations Hide Affiliations1 University Bucharest, Faculty of Biology, Anatomy, Animal Physiology andBiophysics Dept., 91-95th Spl. Independentei, Bucharest-076201, Romania 2 Politehnica University Bucharest, Faculty of Control and Computers, 313rd Spl. Independentei, Bucharest-060042, Romania 3 West University Timisoara, Faculty of Chemistry, Biology and Geography, Chemistry Dept., 16th Pestalozzi Str., Timisoara-300115, Romania 4 University of Medicine and Pharmacy Victor Babes Timisoara, Pharm. Chem. Dept., 2nd E. Murgu Sq., Timisoara-300041, Romania 5 University of Medicine and Pharmacy, Victor Babes Timisoara, Clinic of Preventive Cardiology and Cardiovascular Rehabilitation, 49th Loga Bvd, Timisoara-300020, Romania 6 University Bucharest, Faculty of Biology, Anatomy, Animal Physiology and Biophysics Dept., 91-95th Spl. Independentei, Bucharest-076201, Romania
- Source: Recent Trends on QSAR in the Pharmaceutical Perceptions , pp 63-98
- Publication Date: June 2012
- Language: English
Evaluation of the Pharmacological Descriptors Related to the Induction of Antimicrobial Activity by Using QSAR and Computational Mutagenesis, Page 1 of 1
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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. </p><p> 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.
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