In chemoinformatics and bioinformatics, a number of multi-model approaches are
available for finding out the relationships between dependent and independent
descriptors like chemical structure of a molecule and its biological activity,
toxicity, physiological concentration. A large variety of descriptors are used to understand
and simulate the dynamics of biochemical systems. Many applications in bioinformatics
depend on the representation of molecules by descriptors and selection of descriptors.
Descriptors, for example, could be spatial, topological, electronic, conformational, quantum
mechanical, thermodynamic and information contents of molecules under study.
Combinatorial Protocol in Multiple Linear Regression (CP-MLR) is a variable selection approach
and generates multiple models to address the structure-activity relations in terms of
different substructural regions and attributes in predicting the activity. A small number of
variables can be selected for a large set of data in MLR modeling. Rational drug design involves
the information search through databases containing the structures of a drug receptor or
the use of one of its natural ligands to identify or create candidate drugs.
Organophosphorus compounds are degradable organic esters of phosphoric
or thiophosphoric acid; such compounds are powerful acetylcholinesterase inhibitors
and are primarily used in pesticides, insecticides and also used as fire-resistant hydraulic
fluids, coolants and lubricants. All organophosphorus compounds are toxic and their
widespread use has become the global concern. In environmental samples, these compounds
are detected and estimated through the gas chromatographic response factor. The first
paper, "Multi-Model Environment as a Rational Approach for Drug Design: An
Experience with CP-MLR", by Shreekant Deshpande, Manish Kumar Gupta and Yenamandra
S Prabhakar, is an excellent overview based on the Quantitative
Structure-Response Relationships (QSRR) of gas chromatographic response factor of organophosphonate esters.
Combinatorial Protocol in Multiple Linear Regression (CP-MLR), a filter-based
variable selection procedure for model development in structure-activity or property
relationship studies, has been used for the variable selection and identification of diverse QSRR
models of the Gas Chromatograph (GC) response factor of organophosphonates.
Further, Quantitative Structure-Activity Relationships (QSAR) used on flavonoids as
aldose reductase inhibitors, 4-anilinoquinolines as antimalarial agents, 2, 3-dideoxy
hex-2-enopyranosides as antitubercular agents and on tetrahydroquinolines as
antimalarial agents. A multi-model environment effectively considers all or major structural features
in addressing the optimization of the phenomenon. The principles underlying this
procedure are statistically reliable and computationally efficient. The solutions obtained are
unique for the given filter conditions. The procedure is flexible for integration into larger
protocols. Different physicochemical and biochemical systems are efficiently optimized using
this procedure. 5-[2-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]ethyl]-6-chloro-1,3-dihydro
-2H-indol-2-one-ziparsidone is a drug marketed with brand name Geodon. It is used
for the treatment of schizophrenia, patients with acute mania and mixed states
associated with bipolar disorder and in older adults with dementia. Ziparsidone has an in vitro
5-HT2A/dopamine D2 receptor affinity ratio higher than most clinically
available antipsychotic agents.
There is always a demand to estimate such important drug by a simple
approachable method. Now, simple spectrophotometers are available in small pathalogical labs or
in small pharma units. The second paper, "Spectrophotometric Determination of
Ziparsidone Hydrochloride (ZPD) Using Various Chromogenic Reagents", by V Annapurna, G
Jyothi, A V Subbayamma and B B V Sailaja, describes three simple and sensitive methods
for determination ziparsidone. It involves the oxidative coupling of ZPD with
3-Methyl-2-Benzathiazolinone Hydrazone (MBTH) reagent or the oxidative coupling of
4-Amino Phenazone (4-AP) or oxidation of ZPD with Fe(III), followed by Complexation of
Fe(II) with 1,10 Phenanthroline. The sensitivity of these methods was further evaluated
by studying their molar absorptivity values.
Most of the reactions in synthetic chemistry require one or the other solvent as a
medium and later the disposal of the waste solvent may be hazardous or damaging to
the environment and therefore a major cause of concern. Cleaner or green solvent
technologies are now introduced with minimum use of solvent or no solvent at all. Interestingly,
the third paper, "Efficient Acylation and Benzoylation of Alcohols and Phenols Using
Cobalt Nitrate Under Solvent-Free Condition", by Vishvanath D Patil, Priyanka Rege,
Jaymala Patil and Ganesh Dere, discusses an effective and selective solvent-free way of
acylation and benzoylation of alcohols and phenols using acetyl chlorides and benzoyl chloride.
The fourth paper, "Proton Exchange Membrane (PEM) in Fuel Cells: A Review",
by Deepti Gautam, Sadiya Anjum and Saiqa Ikram, is a review article. With limited
natural energy resources and growing consumption of energy, investigations on Proton
Exchange Membrane (PEM) in fuel cells are definitely significant. This review provides a
brief overview on major developments and technical aspects of low cost proton
conducting membranes, specifically, five different sorts viz., perfluorinated membranes,
perfluorinated composite membranes, partially fluorinated membranes, non-fluorinated membranes
and non-fluorinated composite membranes are discussed and further these are compared
with a standard PEM, Nafion, in terms of their durability and efficiency.
Chalcones are an important class of aromatic compounds prepared typically by
aldol condensation between a benzaldehyde and an acetophenone in the presence of NaOH as
a catalyst in organic solvent. Chalcones are extensively studied due to their wide range
of application in various sectors. Chalcones have antitumor, antiinflammatory,
antifungal and antibacterial activities and are photosensitive. Thermally stable chalcones have
a number of applications in electro-optical devices.
The fifth paper, "Infrared Spectral Linearity of Some Anti-Plasmoidal
Potent Chalcones", by R Arulkumaran, R Sundararajan, G Vanangamudi, M Subramanian,
K Ravi, V Sathiyendiran, S Srinivasan and G Thirunarayanan, reports a unique
solvent-free method for synthesis of three series of styryl aryl ketones chalcones by grinding
the benzaldehydes and aryl methyl ketones in the presence of solid sodium hydroxide.
They are characterized by physical constants and spectral data and also tested for
anti-plasmoidal activity.
-- Sushama Viladkar
Consulting Editor
