caa a22 4500 44532631X CHVBK 20180317142722.0 cr unu---uuuuu 170323e20110301xx s 000 0 eng 10.1007/s10989-010-9235-7 doi (NATIONALLICENCE)springer-10.1007/s10989-010-9235-7 Evaluation of Antimicrobial Activity of New Mastoparan Derivatives Using QSAR and Computational Mutagenesis [Elektronische Daten] [Speranta Avram, Daniel Duda-Seiman, Florin Borcan, Beatrice Radu, Corina Duda-Seiman, Dan Mihailescu] Antimicrobial peptides, also called body defense peptides, are used against a wide range of pathogens, such as negative- and positive-gram bacteria, mycobacteria, fungi, viruses, etc. Contrary to antibiotics, antimicrobial peptides do not develop resistance. Their wide antimicrobial spectrum situates them as important and attractive targets in research and pharmaceutical industry in order to obtain new structures using modern drug design techniques. We present here eleven QSAR models in which antimicrobial activity expressed as minimal inhibitory concentration values at Bacillus subtilis of 37 mastoparan analogs was correlated with different physicochemical parameters like: number of hydrophobic centers, molecular area and volume, internal dipole moment, refractivity, RPCG (relative positive charges) and number of donor and acceptor atoms generating by use of the computational software Sybyl. Significant R2 (0.68-0.72) correlation coefficients and standard error of prediction SEE (0.199-0.230) were obtained, indicating that the established equations can be used. Thus, these linear models allowed us to create a library of 19 derivatives of mastoparan analogs obtained through computational mutagenesis. We propose this library of compounds as a source of possible derivatives with a more potent antimicrobial activity. Springer Science+Business Media, LLC, 2010 QSAR nationallicence Antimicrobial peptides nationallicence Computational mutagenesis nationallicence Avram Speranta Department of Anatomy, Animal Physiology and Biophysics, Faculty of Biology, University Bucharest, Splaiul Independentei 91-95, 076201, Bucharest, Romania aut Duda-Seiman Daniel Clinic of Preventive Cardiology and Cardiovascular Rehabilitation, University of Medicine and Pharmacy "Victor Babes” Timisoara, 49th Loga Bvd, 300020, Timisoara, Romania aut Borcan Florin Biochemistry Department, University of Medicine and Pharmacy "Victor Babes” Timisoara, 2nd E. Murgu Sq., 300041, Timisoara, Romania aut Radu Beatrice Department of Anatomy, Animal Physiology and Biophysics, Faculty of Biology, University Bucharest, Splaiul Independentei 91-95, 076201, Bucharest, Romania aut Duda-Seiman Corina Chemistry Department, Faculty of Chemistry, Biology and Geography, West University Timisoara, 16th Pestalozzi Str., 300115, Timisoara, Romania aut Mihailescu Dan Department of Anatomy, Animal Physiology and Biophysics, Faculty of Biology, University Bucharest, Splaiul Independentei 91-95, 076201, Bucharest, Romania aut International Journal of Peptide Research and Therapeutics Springer Netherlands 17/1(2011-03-01), 7-17 1573-3149 17:1<7 2011 17 10989 https://doi.org/10.1007/s10989-010-9235-7 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10989-010-9235-7 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Avram Speranta Department of Anatomy, Animal Physiology and Biophysics, Faculty of Biology, University Bucharest, Splaiul Independentei 91-95, 076201, Bucharest, Romania aut NATIONALLICENCE 700 1- Duda-Seiman Daniel Clinic of Preventive Cardiology and Cardiovascular Rehabilitation, University of Medicine and Pharmacy "Victor Babes” Timisoara, 49th Loga Bvd, 300020, Timisoara, Romania aut NATIONALLICENCE 700 1- Borcan Florin Biochemistry Department, University of Medicine and Pharmacy "Victor Babes” Timisoara, 2nd E. Murgu Sq., 300041, Timisoara, Romania aut NATIONALLICENCE 700 1- Radu Beatrice Department of Anatomy, Animal Physiology and Biophysics, Faculty of Biology, University Bucharest, Splaiul Independentei 91-95, 076201, Bucharest, Romania aut NATIONALLICENCE 700 1- Duda-Seiman Corina Chemistry Department, Faculty of Chemistry, Biology and Geography, West University Timisoara, 16th Pestalozzi Str., 300115, Timisoara, Romania aut NATIONALLICENCE 700 1- Mihailescu Dan Department of Anatomy, Animal Physiology and Biophysics, Faculty of Biology, University Bucharest, Splaiul Independentei 91-95, 076201, Bucharest, Romania aut NATIONALLICENCE 773 0- International Journal of Peptide Research and Therapeutics Springer Netherlands 17/1(2011-03-01), 7-17 1573-3149 17:1<7 2011 17 10989 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer