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Annals of West University of Timisoara Series Chemistry 20(4)
(2011) 133-146
DISSERTATION ABSTRACTS 2011
FACULTY OF CHEMISTRY-BIOLOGY-GEOGRAPHY
CHEMISTRY DOCTORAL SCHOOL
PHD THESIS IN CHEMISTRY
Title: Contribuţii la chimia fizică a reacțiilor oscilante
Contributions to the Physical - Chemistry of the Oscillating
Reactions
Author: Florin CRIȘAN Adviser Prof. Dr. Eng. Adrian CHIRIAC
Commission: Prof. Dr. Gheorghe IANOŞ (president of commission)
Prof. Dr. Zeno SIMON Prof. Dr. Eng. Teodor VIȘAN CPI. Dr. Eng.
Eugenia FĂGĂDAR-COSMA
Date: 15 April 2011 Title: Dinamica unor proteine implicate în
procese biochimice specifice adaptării
organismului tinerilor la efortul fizic în fotbal Dynamics of
some proteins involved in biochemical processes specific to
adaptation of young organisms to physical effort in football
Author: Alecu Aurel CIORSAC Adviser Prof. Dr. Vasile OSTAFE
Commission: Prof. Dr. Gheorghe IANOS (president of commission)
Prof. Dr. Ludovic KURUNCZI Conf. Dr. Eng. Mihai MEDELEANU Conf.
Dr. Gabriela PREDA
Date: 20 May 2011 Title: Contribuţii în domeniul chimiei şi
aplicaţiile compuşilor cu fosfor şi azot în
moleculă Contribution to the chemistry and aplications of
compounds containing phosphorus and nitrogen
Author: Florina Mihaela MARCHIŞ (PETRIC) Adviser Prof. Dr. Eng.
Gheorghe ILIA Commission: Prof. Dr. Gheorghe IANOS (president of
the commission)
Prof. Dr. Eng. Corneliu Mircea DAVIDESCU Prof. Dr. Eng. Adrian
CHIRIAC Prof. Dr. Ludovic KURUNNCZI
Date: 14 October 2011
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Title: Sinteza şi studiul fizico-chimic al unor complecşi cu
proprietăţi catalitice Synthesis and physical - chemical
characterizations of some complexes with catalytic properties
Author: Adina-Maria BODESCU Adviser Prof. Dr. Eng. Nicolae DOCA
Commission: Prof. Dr. Gheorghe IANOS (president of the
commission)
Prof. Dr. Eng. Crișan POPESCU Dr. Oana CARP Assoc. Prof. Dr.
Eng. Titus VLASE
Date: 29 November 2011 Title: Noi metode QSAR pentru modelarea
ecotoxicității compușilor naturali și
sintetici. Aplicații la amine alifatice, flavonoide și steroizi.
New QSAR methods on modelling the ecotoxicity of natural and
synthetic compounds. Application to aliphatic amines, flavonoids
and steroids
Author: Marius LAZEA Adviser Prof. Dr. Eng. Adrian CHIRIAC
Commission: Prof. Dr. Gheorghe IANOS (president of the
commission)
Assoc. Prof. Dr. Eng. Mihai MEDELEANU Prof. Dr. Eng. Ludovic
KURUNKZI Assoc. Prof. Dr. Mihai V. PUTZ
Date: 9 December 2011
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135
CONTRIBUTIONS TO THE PHYSICAL - CHEMISTRY OF THE OSCILLATING
REACTIONS
F l o r i n C R IŞA N
Coordinator: Prof. Dr. Eng. Adrian CHIRIAC, West University of
Timisoara, Faculty of Chemistry-Biology-Geography, Department of
Chemistry
President: Prof. Dr. Gheorghe Ianoş - West University of
Timişoara, Faculty of Chemistry-Biology-Geography
Commission: Acad. Dr. Zeno Simon, Chemistry Institute of the
Romanian Academy, Timişoara Prof. Dr. Teodor Vişan, Politechnica
University Bucharest Cerc. Gr. I Dr. Ing. Eugenia Făgădar-Cosma,
Chemistry Institute of the Romanian Academy,
Timişoara Date 15 April 2011 Personal data Date of Birth: 02
April 1961 Place of Birth: Ilia, Hunedoara County, Romania Email
address: [email protected] Education: 2001 - 2011
Post-graduate, West University, Timişoara
“Contributions to the phisycal – chemistry of the oscillating
reactions” 1981 - 1985 Chemical Technology Faculty Bucharest,
chemistry section, analytical chemistry 1985 - 1986 Chemical
Technology Faculty Bucharest, chemistry section, inorganic
chemistry specialization; Professional Positions: 2002 - 2011
Chemist County Agricultural and Rural Development Department
Arad,
Phytosanitary Unit, County Lab for Pesticides Quality Control
1995 – 2000 Chemist „National Center for Products Tests and
Appraisement” (CNIEP LAREX)
Bucharest, Arad Laboratory 1989 – 1991 Engineer Chemical
Fertilizers Plant Arad 1986 – 1989 Chemist Heavy Water Plant
„DROBETA”, Drobeta Turnu Severin, Technical Quality Lab
(CTC) Didactic Activity: 1991 – 1995; Chemistry teacher high
school and instrumental analysis classes at the 2000 – 2002„Aurel
Vlaicu” University Arad 2010 – present: Lector, West University
“Vasile Goldiş” Arad, Faculty of Medicine and Pharmacy Research
Interest: Nonlinear termodinamic, Chaos theory, Nonlinear
phenomena, Oscillatory Phenomena Scientific Publications: Primary
Publications 7 Communication 8
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136
Summary Dynamic behavior of some metals at the transition region
from the active state to the passive state, from steady state to
simple, double or chaotic oscillations, presents a large aria of
research interest in corrosion and protection of metals and, also,
for understanding of the oscillatory phenomena which occurs at the
solid/liquid interface processes
Appearance of the oscillations is related to a
precipitation-dissolution process of a chemical species (salt,
oxide or hydroxide) at the electrode surface or chemical reactions
that have an autocatalytic step. For the anodic dissolution of
iron, current oscillations were associated with mechanical
oscillations of the electrolyte level or with passive and active
zones appearance at the electrode surface, depending upon working
electrode-counter electrode distance. The precipitation-dissolution
mechanism is the most extensive mechanism, which tries to explain
potential or current oscillations and seems to be the closest to
the real phenomena.
Own contribution in the thesis is a study of the dynamic
behavior of a zinc anode in nitric acid/potassium dichromate media
under some influences (electrolyte composition, nitrate ions,
metallic cations, stirring).
Own contributions represent two chapters: 3. Iron anodization.
Potential oscillations 3.1 Two-electrodes cells. Wave clusters 3.2
Three-electrodes cells. Alternative current 4. Oscillatory behavior
of zinc anodization 4.1 Potential oscillations 4.2 Current
oscillations Zinc anodization in electrochemical cells with acidic
media is a new theme of the electrochemical
oscillations studies. Potential oscillations were studied in
two-electrodes systems, without restrictions. The influences of the
electrolyte
composition, nitrate ions, metallic cations and stirring were
investigated and no oscillations, simple, two-period and chaotic
behavior were observed.
Current oscillations were studied in an electrochemical cell
with three electrodes, under potentiostatic control. Cyclic
voltammograms, current-time plots and attractors were carried
out in order to understand system behavior.
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Disertation Abstracts 2011
137
1.6M acid azotic
-40
-30
-20
-10
0
10
20
30
40
50
60
70
80
-1.1 -1 -0.9 -0.8 -0.7 -0.6 -0.5 -0.4 -0.3 -0.2 -0.1 0 0.1 0.2
0.3 0.4 0.5 0.6
Potenţial, V (vs. SCE)
Den
sita
te d
e cu
rent
, mA/c
m2 Oscilaţii
Curent-timp 1,6M acid azotic, -0,05 V
40
45
50
55
60
65
70
75
80
0 50 100 150 200 250 300 350 400 450Timp, s
Den
sita
te d
e cu
rent
, mA/c
m2
This work is the beginning of the studies wich involve
electrochemical cells with zinc anode. Zinc is one of the most
used metals in industry and its behavior under certain
conditions should be known. On the other hand, the multitude of
zinc behaviors represent a solid base of the chaos theory
studies.
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D I S S E R T A T I O N A B S T R A C T S 2 0 1 1
138
DYNAMICS OF SOME PROTEINS INVOLVED IN BIOCHEMICAL PROCESSES
SPECIFIC TO
ADAPTATION OF YOUNG ORGANISMS TO PHYSICAL
EFFORT IN FOOTBALL
A l e c u A u r e l C I O R S A C
Coordinator: Prof. Dr. Vasile OSTAFE, West University of
Timisoara, Faculty of Chemistry-Biology-Geography, Department of
Chemistry
President: Prof. Dr. Gheorghe Ianos - West University of
Timişoara, Faculty of Chemistry-Biology-Geography
Commission: Prof. Dr. Ludovic Kurunczi - University of Medicine
and Pharmacy Victor Babes Timişoara, Faculty of Pharmacy
Conf. Dr. MIhai Medeleanu - University POLITEHNICA Timisoara,
Faculty of Chemistry Conf. Dr. Gabriela Preda - West University of
Timişoara, Faculty of Chemistry-Biology-
Geography Date 20 Mai 2011 Personal data of PhD Student Date of
Birth: 25 June 1961
Place of Birth: Timişoara, Romania Email address:
[email protected] Education: 1981–1984 Bachelor of Science,
Institute of Physical Education and
Sport, Bucharest
1996-1997 Bachelor of Science, Faculty of Physical Education and
Sport, West University of Timisoara
2005–2006 Master of Science, West University Vasile Goldis Arad
Professional Positions: 1984-1988 Sport teacher Motca, Iecea Mare,
Grabatz since 1988 Univ.
Assistant University POLITEHNICA Timişoara, Department of
Physical Education and Sport
Didactic Activity: Physical education and Sport Research
Interest: Biochemistry of physical effort Scientific Publications:
Primary Publications 9 Communication 4
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Disertation Abstracts 2011
139
Summary The aim of this study is to analyze the structural
properties and dynamics of proteins involved in the
dosage of physical effort using computational methods. Physical
effort is the result of multiple solicitations of the body during
physical activities. For sportive
training and competition, the effort represents the mobilization
of all the necessary physical and psychical resources.
We focused our attention to the glycolytic enzymes because the
glycolytic system assures the anaerobic production of energy for
intense physical effort for maximum 60 seconds. We performed a
bioinformatics analysis for the structural characteristics of these
enzymes in correlation to their biological functions.
We have chosen the glycolytic enzymes to be studied because the
analysis of biochemical parameters of junior football players F.C.
Politehnica Timişoara team revealed a decrease of magnesium content
of plasma after the competition season and this ion is involved in
biological function of phosphofructokinase, a glycolytic
enzyme.
The mean results of our study are: i)Some biochemical and
hematological parameters are changed as a result of the physical
effort during the
competition period and there is a correlation between the
capacity to perform physical effort and the anthropometric
characteristics of junior football players.
ii)The structural bioinformatics and nonlinear analysis methods
and have been used to characterize the structure-function
relationship for enzymes involved in glycolytic process, a process
that is very important for the ability of the body to perform
intense physical effort for long periods of time.
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CONTRIBUTION TO THE CHEMISTRY AND APLICATIONS OF COMPOUNDS
CONTAINING PHOSPHORUS AND NITROGEN
F l o r i n a M i h a e l a M A R C H IŞ ( P ET R I C )
Coordinator: Prof. Dr. Eng. Gheorghe ILIA, West University of
Timisoara, Faculty of Chemistry-Biology-Geography, Department of
Chemistry
President: Prof. Dr. Gheorghe IANOŞ - West University of
Timişoara, Faculty of Chemistry-Biology-Geography
Commission: Prof. Dr. Eng. Corneliu Mircea DAVIDESCU -
University POLITEHNICA Timişoara, Faculty of Industrial Chemistry
and Environmental Engineering
Prof. Dr. Eng. Adrian CHIRIAC - West University of Timisoara,
Faculty of Chemistry-Biology-Geography
Prof. Dr. Ludovic KURUNNCZI - University of Medicine and
Pharmacy “Victor Babes” Timişoara, Faculty of Pharmacy
Date 14 October 2011 Personal data of PhD Student Date of Birth:
24 May 1978
Place of Birth: Dej, Cluj County, Romania Email address:
[email protected] 2003 - 2011 PhD diploma in Chemistry West
University of Timisoara Faculty of Chemistry, Biology and Geography
PhD thesis : "Contribution to the Chemistry and Aplications of
Compounds Containing Phosphorus and Nitrogen "
2001 – 2002 Master Degree in “Fine organic synthesis products,
semi-synthetic and natural”
University „Politehnica” of Timisoara, Faculty of Industrial
Chemistry and Environmental Engineering
1996 – 2001 Engineer diplomat in
Organic Chemistry, University „Babeş-Bolyai” of Cluj-Napoca,
Faculty of Chemistry and Chemical Engineering
Universitary studies
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Disertation Abstracts 2011
141
Summary Doctoral research was focused on the synthesis and
characterization of new compounds containing phosphorus
and nitrogen in the molecule, with the biological properties and
applications in medicine and in agriculture. Research strategy is
based on modern methods of synthesis and analysis of these
compounds.
My contribution in the thesis is presented in the laboratory
studies for synthesis and characterization of compounds containing
phosphorus and nitrogen. In addition, a characterization of the
synthesized compounds by quantum-chemical parameters and a
regression analysis with molecular descriptors was performed.
These contributions are divided into four steps as follows: 1.
Obtaining new phosphoramidates from different substituted anilines;
2. Obtaining new iminophosphorane and bis-iminofosforani; 3.
Quantum-chemical calculation; 4. Correlation of the capacity factor
(k ') with molecular descriptors for a series of phosphoramidates
After analyzing the obtained experimental results some conclusions
can be drawn that shows the originality of
research and the actuality of the field: - Based on various
substituted anilines and dialkyl and diaryl phosphites, a series of
compounds in liquid-liquid
and liquid-solid biphasic system were synthesized. A series of
29 phosphoramidates (21 new compounds), with yields ranging from
44-86% was obtained.
- Based on different diphenylphosphoryl azide and phosphine,
with yields ranging from 80-97%, a new 3 iminophosphorane were
obtained.
- A remarkable original contribution of the thesis is the
quantum-chemical calculation of global parameters for evaluation of
iminophosphorane chemical reactivity, using DFT methodology.
- HOMO and LUMO levels energies, electrostatic potential and
local ionization energy were calculated. - Local reactivity was
investigated by Fukui reactivity indices, in order to understand
and predict the chemical
reactivity in a variety of situations for two iminophosphorane.
- A good predictive QSPR (MLR and PLS) models were obtained,
allowing to develop new phosphoramidic acid
derivatives that are used in different purpose.
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SYNTHESIS AND PHYSICAL - CHEMICAL CHARACTERIZATIONS OF SOME
COMPLEXES WITH
CATALYTIC PROPERTIES
A d i n a - M a r i a B O D E S C U
Coordinator: Prof. Dr. Eng. Nicolae Doca - West University of
Timişoara, Faculty of Chemistry-Biology-Geography
President: Prof. Dr. Gheorghe Ianoş - West University of
Timişoara, Faculty of Chemistry-Biology-Geography
Commission: Prof. Dr. Eng. Crișan Popescu - University
Rhein-Westfalische Technische Hohschule, Aachen
Dr. Oana Carp - Chemistry-Physics Institute ILIE MURGULESCU
Bucharest Prof. Dr. Eng. Titus Vlase- West University of Timişoara,
Faculty of Chemistry-Biology-
Geography Date 29 November 2011 Personal data of PhD Student
Date of Birth: 13 February 1971
Place of Birth: Arad County, Romania Email address:
[email protected] Education: 1989-1995 Chemical
Engineering degree,
Politehnica University of Timisoara Faculty of Industrial
Chemistry. Thesis project: ”Synthesis of
1H-3-methyl-5-aminopyrazole”
1995-1999 Chemical degree, West Timisoara University of
Chemistry Biology Geography, Department of Chemistry. Thesis
project: "Methods of evaluation for halogenated compounds"
2003–2011 PhD degree, West Timisoara University of Chemistry
Biology Geography, Department of Chemistry. Thesis PhD: "Synthesis
and physical - chemical characterizations of some complexes with
catalytic properties"
Professional Positions: 2003–2011 PhD Student West Timisoara
University of Chemistry Biology Geography, Department
of Chemistry Didactic Activity: "Aurel Vlaicu" University of
Arad, Faculty of Food Engineering, Tourism and Environmental
Protection
Research Interest: Synthesis, characterization and practical
applications of many complexes with transition metals (Ti, Mo and
V)
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Disertation Abstracts 2011
143
Scientific Publications: Primary Publications 3 Communication
5
Summary Introduction During the last years, the transition metal
complexes with peroxo and peroxo-carboxylate groups
were synthesized and characterized due to their catalytic
efficiency in oxidation reactions of organic compounds with double
bonds between carbon atoms. Peroxo complexes of molybdenum (VI), of
[MoO(O2)L] and [MoO(O2)2L] types, where L – organic ligant, have a
wide catalytic apply in various areas, such as ceramics industry,
textiles industry, pulp and paper industry, etc.
Materials: Potassium oxalato-oxo-diperoxo-molibdenum (VI) -
K2[MoO(O2)2(C2O4)]; sodium oxalato-oxo-
diperoxo-molibdenum (VI) - Na2[MoO(O2)2(C2O4)]; sodium
citrato-oxo-diperoxo-molibdenum (VI) - Na2[MoO(O2)2(C6H6O7)]
(synthesized in our laboratory), dried at the ambient temperature,
grinded state.
The main original contributions to the achievement of this paper
are: - Synthesis, characterization and practical applications of
many complexes with transition metals (Mo); - Introducing the idea
that complexes could be successfully used in bleaching
lignocelluloses materials; - Outlined the catalytic properties of
the oxo-diperoxo-methalates by studying existing technical
solutions; - Identifying the main classes of the oxo-peroxo-
methalates; - Identifying the chemical structures of the various
oxo-peroxo-methalates; - Establishing the recipes for oxo-diperoxo-
methalates synthesis; - Studies concerning bleaching process of the
lignocelluloses fibers using molecular oxygen or
catalysts; - Selection of the techniques used to establish the
structural formula, types and thermal stability of the
similar complexes; - Study of methods for calculating the
non-isotherms kinetic parameters; - Description of the selected
techniques for complexes characterization; - Choosing the most
effective complex industrial applications based on
technical-economic arguments; - Synthesis, determination of the
molecular formula and physic-chemical characterization of the
selected complexes; - Demonstration of the compounds thermal
stability to a higher temperatures than the temperature of
practical industrial application (90-950C); - Characterization
of the thermal degradation stages of these compounds by showing
breakdown
products of each stage; - Identification of kinetic parameters
characteristic of the first degradation stage; - Establishing the
mechanism for the first degradation process of the complexes; -
Providing applicability to both complexes: the complex considered
more reactive were used for
bleaching hemp fiber (non-wood pulp) and the complexes less
reactive were used for bleaching textile fabrics (50% flax& 50%
cotton);
- Demonstration of the potassium oxalate complex efficiency in
the hemp fibers bleaching process; - Demonstration of the sodium
complexes efficiency in the blended fabrics (50% flax& 50%
cotton)
bleaching process.
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D I S S E R T A T I O N A B S T R A C T S 2 0 1 1
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NEW QSAR METHODS ON MODELLING THE ECOTOXICITY
OF NATURAL AND SYNTHETIC COMPOUNDS. APPLICATION
TO ALIPHATIC AMINES, FLAVONOIDS AND STEROIDS
M a r i u s L A Z E A
Coordinator: Prof. Dr. Eng. Adrian CHIRIAC, West University of
Timisoara, Faculty of Chemistry-Biology-Geography, Department of
Chemistry
President: Prof. Dr. Gheorghe Ianoş - West University of
Timişoara, Faculty of Chemistry-Biology-Geography
Commission: Assoc. Prof. Dr. Eng. Mihai MEDELEANU- University
POLITEHNICA Timişoara, Faculty of Industrial Chemistry and
Environmental Engineering
Prof. Dr. Eng. Ludovic KURUNKZI – University of Medicine and
Pharmacy, Timişoara Assoc. Prof. Dr. Mihai V. PUTZ - West
University of Timişoara, Faculty of Chemistry-
Biology-Geography Date 09 December 2011 Personal data of PhD
Student Date of Birth: 05 December 1984
Place of Birth: Arad County, Romania Email address:
[email protected] Education: 2003-2007 Chemistry license
degree,
West University of Timisoara, Faculty of
Chemistry-Biology-Geography, Chemistry Departament. Thesis project:
“The sol-gel technique”.
2007-2009 MSc. Degree, West University of Timisoara Faculty of
Chemistry-Biology-Geography, Chemistry Departament.. Thesis
dissertation: “Quantitative structure-activity-relationships of
some aliphatic amines toxicity.”
2007–2011 PhD degree, West Timisoara University of Chemistry
Biology Geography, Department of Chemistry. Thesis PhD : " New QSAR
methods on modelling the ecotoxicity of natural and synthetic
compounds. Application to aliphatic amines, flavonoids and steroids
"
Professional Positions: 2007–2011 PhD
Student West Timisoara University of Chemistry Biology
Geography, Department of Chemistry
Didactic Activity: 2007–present
Junior Assistant
West Timisoara University of Chemistry Biology Geography,
Department of Chemistry
Research Interest: QSAR and S-SAR studies, Electrochemistry
Scientific Publications: Primary Publications 5 Communication
12
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Disertation Abstracts 2011
145
Summary
Since the QSAR statistical analysis may often provide confusion
in assessing the most reliable validated-predicted model the
alternative algebraic-spectral approach was here undertaken. It is
based on simple although meaningful mathematical concept of norm,
which is on its turn based on the scalar product concept in a
N-generalized vectorial space associate with the number of chemical
compounds in a structure-activity correlation. The norm concept
permits the introduction of the algebraic correlation factor seen
as the ratio of the predicted to the observed norm computed from
the activity values measured for the molecular toxicants
considered. Moreover, it leads with formulation of the practical
least action principle with the selective role among all connecting
paths across uni-, bi-, and multi-parameters models computed. Such
description is completed by the so called Spectral-SAR determinant,
built on the transformation between the direct and orthogonal
vectorial space of activity-descriptors space, to produce a unitary
QSAR analysis providing the regression equation as well as the
validation and selection framework for identifying the optimum
predictive models. Nevertheless, the Spectral-SAR description is
based only on norm, algebraic correlation index, and on computed
paths with the least ordering principle; it may eventually replace
the statistical arsenal of indices as correlation factor, standard
error of estimation, explained variance, student-t and Fisher
indices and of associate tests. The success of such approach was
here illustrate at the level of ecotoxicity of aliphatic amines on
rats while more general studies are necessary in order to clearly
asses the algebraic-spectral superiority end efficiency on the
traditional or derivate statistical tools and methods. While in
current mathematical formalisms the Algebra is called to
systematize, classify and order the various concepts and objects
for relating and unifying them in a unitary system of comprehension
we believe that algebraic-spectral approaches stand as the future
in QSAR analysis trying to simplify and clarify the role, the
impact and the way of action of various structural indices and
parameters used in modeling observable effects.
The modern in silico (computational) chemical analysis
respecting the bio- activity and availability of analogues
substances, potentially beneficial or detrimental for specific
interaction in organs and organisms, faces with a paradoxical
dichotomy: if searching for the best correlation useful for
prediction of specific molecular bio- or eco- activity QSAR models
involving un-interpretable many latent variables may be produced,
while always remaining the question of correlation factor
indeterminacy (i.e. the assumed descriptors can be at any time
replaced with other producing at least the same correlation
performances); instead, when restricting the analysis to search for
molecular design and mechanisms throughout performing SARs by means
of special structural indicators for a given class of relevant
molecules, arises the price of limiting the use of generated models
for further prediction. The present communication is mainly devoted
in developing the second (Q)SAR face by extending the recent
introduced notion of spectral-path-linking-endpoints and the
associate least action principle to spectral path quantification,
in terms of the best fitted molecules, along the contained computed
models, by means of the introduced q(uantum)-SAR factor within the
generally called Quantum-SAR (QuaSAR) methodology.
As an application, for representative flavonoids’ inhibiting
activities on breast cancer resistant protein there was clearly
shown that the newly introduced q-SAR factor offers relevant
analytical characterization of previously conceptually introduced
spectral paths hierarchy; moreover, the present QuaSAR may allow
concerned molecules’ inter-conversion interpretation towards
receptor binding since belonging to the same class of analogs,
while they certainly undertaking such transformation during their
interaction with macromolecules, proteins and enzymes present on
cellular walls or with in vivo environment.
Basically, the QuaSAR stands as the first step in assessing the
quantum mechanically equivalent of wave function to the sample of
molecules interacting with a specific organism site; it will
eventually lead with the hyper-wave function with the help of which
the associate hyper-density probability of binding (metabolization)
is to be computed; the last information may provide the density
probability map of the ligand-receptor interaction abstracted from
the structural Spectral-Qua-SAR correlations; with this tool the
molecular design of new chemical structures may be appropriately
undertaken.
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146
Since nowadays there is increasing interest in public health
through various environmental interactions, the design of chemical
compounds with little toxic effects on organisms or with
anti-cancer effects remains at the forefront of actual molecular
research either by experimental synthesis and computational
modeling. In this context, the present work sought to combine both
aspects (experimental and computational) in reporting new molecules
in a series with pre-defined cytotoxicity activities. As such, the
chemical synthesis of two new stigmast-en-ol/one and aminocinnamyl-
derivatives were described and their cytotoxicity influence on
human fibrosarcoma cells HT1080 analyzed by means of structural
projected activities within the so called quantitative structure
inter-activity relationship (QSInAR) modeling. While the ideal case
will be the equal cytotoxicity performances at both local
(structurally-projected) and global (observed) activities, one may
nevertheless rely on the inter-activity analysis and make further
recommendations for new synthesis and molecular interactions and
mechanism as far as it provides statistical relevant results for
both trial and test congeneric molecules when physicochemical
working structural indicators are included.
