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BITS2007 Meeting
BITS2007 Meeting



26-28 April 2007 Napoli, Italy

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An information model for the classification of HIV-1 virus inhibitors
 
Motivation
Classification algorithms are proposed based on information 
entropy. It is studied
the feasibility of mixing a given human immunodeficiency virus type 1 
(HIV-1)
inhibitor with dissimilar ones, in a complex drug. The 31 inhibitors 
are classified
by structural chemical properties. Many classification algorithms are 
based on
information entropy. An excessive number of results appear 
compatible with the data,
suffering combinatorial explosion.

Methods
However, after the equipartition conjecture one has a selection 
criterion. According
to this conjecture, the best configuration of a flowsheet is that in 
which entropy
production is most uniformly distributed. The analysis includes 
inhibitors fitting
the general scheme: (base derivative)-(furan ring). The base portion 
is often a
guanine or cytosine derivative; the furan normally contains one O 
heteroatom.

Results
The structural elements of an inhibitor can be ranked according to 
their inhibitory
activity, in the order: base > furan. In didanosine (ddI) the base is a 
guanine
derivative, and the furan contains only one O heteroatom 
(N4O3S0P0X0, X = F, Cl, Br);
its associated vector is <11111>. The ddI is selected as a reference. 
In some
inhibitors the base is a guanine (ddI, novel proposed ligand), in some 
others, a
cytosine derivative [zalcitabine (ddC), stavudine (d4T), lamivudine 
(3TC)]. In most
inhibitors the furan contains only one O heteroatom (ddI, ddC, d4T, 
novel proposed
ligand, N3-4O3S0P0X0), while in 3TC the furan includes one O and 
one S heteroatoms
(N3O3S1P0X0). The analysis is in agreement with principal 
component analysis and
other classification taken as good. The good comparison of our 
classification
results, with other taken as good, confirm the adequacy of the 
property vector
selected for the molecular structures of the HIV-1 inhibitors. 
Information entropy
and principal component analyses permit classifying the inhibitors 
and agree. The
inhibitors are grouped and the classical classes are recognized: 
non-nucleoside
reverse transcriptase, nucleoside reverse transcriptase, nucleotide 
reverse
transcriptase and protease inhibitors. The final classification is shown 
more
precise. A periodic classification is proposed. The periodic law has 
not the rank of
the laws of physics: (1) the properties of the human 
immunodeficiency virus type 1
inhibitors are not repeated; perhaps their chemical character; (2) 
the order
relationships are repeated with exceptions. The analysis forces the 
statement: The
relationships that any inhibitor p has with its neighbour p + 1 are 
approximately
repeated for each period. Periodicity is not general; however, if a 
natural order of
the inhibitors is accepted the law must be phenomenological.
 
Id: 107
Place: Napoli, Italy
Centro Congressi "Federico II"
Via Partenope 36
Napoli
Starting date:
-- not yet scheduled --   
Duration: 01h00'
Contribution type: Poster
Primary Authors: TORRENS, Francisco (Intitut Universitari de Ciencia Molecular, Universitat de Valencia, Valencia, Spain)
Co-Authors: CASTELLANO, Gloria (Intitut Universitari de Ciencia Molecular, Universitat de Valencia, Valencia, Spain)
Presenters: TORRENS, Francisco
 
Included in session: Poster Session
Included in track: Structural biology and drug design
 




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