Computational chemistry is a
branch of Theoretical chemistry that uses a digital computation to model
systems of chemical interest. The increasing power and availability of
computers and the simultaneous development of well tested and reliable
theoretical methods. The one of the computational chemistry as an adjunct to
experimental research as increased rapidly. Calculation ranging from few
seconds to many hours of computer time can serve as a guide to include less
favourable reaction or unstable products. Also help to select several more
fruitful procedures from the many possible one in addition modelling of
computer enables the researcher to examine them on a scale of space or time as
yet immeasurable by experimental techniques. Thus computational chemistry yield
information which may not be experimentally available.
refers to the application of tools of information technology for storage,
visualization, interpretation, retrieval and acquisition of chemical data.
In this short project we
carried out the QSAR and docking studies of the derivatives of an
antituberculosic agent PA-824 and we have initiated an attempt to develop a
successful model by Quantitative Structure- Activity Relationship techniques.
These techniques are used to develop correlation between biological activity
and physiochemical properties of a set of molecules. The limiting factor in the
development of QSARs is the availability of high quality experimental data. In
QSAR analysis, it is imperative that the input data be both accurate and
precise to develop a meaningful model. Docking is a method which predicts the
preferred orientation of the ligand to the receptor when bound to each other
form a stable complex. The scoring functions may useful in predicting the
binding affinity between the ligand to the receptor.
Computational tools in
chemistry such as Chem Sketch, Marvin Sketch, PASS, OSIRIS and Molinspiration,
Autodock and LAZAR has been used during
the course of the project work .It is presumed that the results presented will
be yet another drop in the ocean of knowledge in medicinal chemistry.