Basic Sciences Research Projects

Research Focus

Department of Basic Sciences mainly focuses on the trending research areas of science which are augmented by cross-disciplinary expertise present in the Department. Research is also interlinked with Mathematical Modeling, Operational Research, Statistical Analysis, Medicinal Chemistry, X-ray Crystallography, Nano materials for commercial and industrial applications.

Medicinal Chemistry

Synthesis of novel Heterocyclic compounds and screening for its antibacterial activity.

This present work involves synthesis of novel heterocycles and its activity like Antibacterial, Anti Phoslipase enzyme inhibition and Antiproliferative.

Ortep diagram molecule

A series of novel heterocyclic derivatives were synthesized with different substituted aromatic / heterocyclic acid chlorides and characterized by H NMR, LCMS, FTIR and elemental analysis. All the compounds synthesized were evaluated for their Antiproliferative activity by tetrazolium bromide assay. The importance of the aromatic heterocyclic moiety was confirmed.

Mathematical Modeling

Modeling in ecology and epidemiology

Environment is the sum of all social, economical, biological, physical or chemical factors which constitute the surrounding of the man, who is both creator and moulder of his environment and an ecosystem is defined as any unit that includes all of the organisms in a given area interacting with physical environment, so that the flow of the energy leads to clearly defined tropic structures, biotic diversity and material cycles within the environment.

ecology epidemiology model

Nutrient cycling is the movement of chemical elements from the environment into living organism and from them back into the environment, as the organisms live, grows, die and decompose. Autotrophic plants obtain a number of inorganic nutrients from the environment which become a component of organic matter. From autotrophs, nutrients go to other living constituents and again to the environment with the help of decomposers. In this way, nutrients circulate between non-living and living organisms.

Nutrient cycling

X-Ray Crystallography

X-Ray crystallography is currently the most favored technique for structure determination of proteins and biological macromolecules. Increasingly, those interested in all branches of the biological and chemical sciences require structural information to shed light on previously unanswered questions. Furthermore, the availability of a structure can provide a more detailed focus for future research. The extension of the technique to systems such as viruses, immune complexes and protein-nucleic acid complexes serves only to widen the appeal of crystallography. Structure based drug design, site directed mutagenesis, elucidation of enzyme mechanisms, and specificity of protein-ligand interactions are just a few of the areas in which X-ray crystallography has provided clarification.

The aim of X-ray crystallography is to obtain a three dimensional molecular structure from a crystal. A purified sample at high concentration is crystallized and the crystals are exposed to an X-ray beam. The resulting diffraction patterns can then be processed, initially to yield information about the crystal packing symmetry and the size of the repeating unit that forms the crystal. This is obtained from the pattern of the diffraction spots. The intensities of the spots can be used to determine the “structure factors” from which a map of the electron density can be calculated. Various methods can be used to improve the quality of this map until it is of sufficient clarity to permit the building of the molecular structure. The resulting structure is then refined to fit the map more accurately and to adopt a thermodynamically favored conformation.

X-Ray crystallographic studies

Docking studies of heterocyclic compounds

The main objective of the work is to determine crystal structure of the ligand by x-ray methods and to perform molecular docking studies of the ligands oxadiazoles, triazoles and bis cyclohexane with protein focal adhesion kinase (FAK) domainusing software, Autodock & flex and pymol. Macromolecular modeling by docking studies provides most detailed possible view of drug receptor interaction and has created a new rational approach to drug design, where the structure of drug is designed, based on its fit to three dimensional structures of receptor site, rather than by analogy to other active structures. Derivatives of oxadiazolethiol, triazoles and biscyclohexyldiols have been reported to possess different biological activities along with anti-cancers activity. Using different inhibitors for this enzyme can be used as an anticancer therapy target.

FAK structure Ligand

The estimated free energy of ligand binding (∆G), the inhibition constant (Ki) for each ligand was calculated. Docking of the protein ligand complex was mainly targeted to the predicted active site. The interaction was carried out to find the favorable binding geometries of the ligand with the protein. The selected residues of the receptor were defined to be part to the binding site. The molecules binding to a receptor, ideally must inhibit its function, and thus act as drug.

Binding pose

The entire series of ligand in the data set was docked into the active site of FAK protein, using the same protocol. The docking poses were saved for the ligands were ranked according to their score function. The pose possessing the highest dock score was selected for further analysis. Only the best pose (the one with the lowest binding energy) was considered as a potential ligand. The best binding pose of ligand in binding site and depicts the best docking pose energy of the ligand.

Conducting Polymers

Polyaniline conducting polymer

Polymers

Exfoliated graphite flakes were prepared by treating the expanded graphite with sonication in aqueous alcohol solution. Polyaniline/exfoliated graphite flakes (PANI/EGf) composites have been synthesized through in situ polymerization of aniline monomer in the presence of exfoliated graphite flakes. The SEM image of the PANI/EGf composites shows the presence of EGf covered by polyaniline chain agglomerates and the microstructure shows the presence of modified aggregate porous regions which may facilitate good electrical conductivity and dielectric response for the composites.

Polyaniline

Room temperature AC conductivity and dielectric response of the composites were studied in the frequency range of 100 Hz to 1 MHz. AC conductivity is independent of frequency at low frequencies and increased with increasing wt% of EGf in PANI. The dielectric constant shows unusual response with respect to frequency with very high dielectric constant of 7.92´106 at 1 kHz for 25 wt% of EGf in PANI, which attributes to the stronger localization of charge carriers and electrical relaxation processes.

Operational Research

Evolutionary algorithms for solving animal feed problems

Operational-Research-algorithms
Operational-Research-Evolutionary-algorithms

This study deals with the importance of linear livestock ration formulation for sahiwal cows of second to fifth lactation number to maximize the milk yield. The milk yield and efficiency with which the nutrients are utilized depend on three factors: Digestible crude protein (DCP), Total Digestible nutrients. Its solution is found using Genetic Algorithm and Controlled Random Search Technique (RST2) and we observe that the results obtained are well acceptable with slight deviations, takes less time due to computer usage, gives more flexibility to the decision maker.

Vehicle Routing Problems via Fuzzy Genetic Approach

Objective of this case study is to design a dispatching strategy for distribution of papers to customers by least number of vehicles in the least time with the constraints as:

Vehicle-Routing-Problems
 Graphical-representation-Fitness-variation

The first network diagram above shows that 9 customers are served by 9 different vehicles whereas the second network shows that the use of CFVRPTW can reduce the number of vehicles to 6 with a little compromise on distance traveled and the customer’s satisfaction grade hence saving the cost of three extra vehicles. The graphical representation shows the variation in different objectives corresponding to the total fitness if the population size is taken to be 80.

Preparation of metal oxide nanoparticles and its application in waste water treatment

This work focuses on the preparation metal oxide nanoparticles, metal oxide nanocomposites and its application in the water treatment by adsorption technique.

Preparation-metal-oxide-nanoparticles

Hierarchical mesoporous metal oxide nanoflakes were successfully synthesized by using different method. Metal oxides were found to be an ideal adsorbent for the removal of water contaminant like dyes and heavy metal ions from aqueous solution. The batch adsorption experiments were conducted under different adsorbate concentration, contact time, pH and temperature conditions. The residual analyte concentration was determined using UV-Visible spectrometer and differential pulse anodic stripping voltammetry (DPASV) technique respectively.

Ongoing Funded Projects

# PI Funding Agency Project Title Overall Project amount
1 Dr. K.S. Kiran VGST, Karnataka Quantum mechanics molecular mechanics studies of heterocyclic organic compounds 12 lakhs