Research

Aiming to be a center for pioneering research and innovation the chemistry discipline at IIT-Gn is home to fundamental and applied research in the areas of asymmetric catalysis, applied biochemistry, drug discovery, medicinal chemistry, organic photochemistry, synthetic pigments, materials catalysis and computational chemistry. The research lines in the discipline are driven the faculty who bring with them years of research experience and international exposure.

With a strong focus on interdisciplinary research the discipline is engaged in active collaboration with other disciplines at IIT-Gn and institutes across India and around the world.


Sudipta Basu (Chemical Nanobiotechnology of Mitochondria)

Mitochondrion is a crucial organelle in eukaryotic cells which controls the cellular bioenergetics as “powerhouse” via oxidative phosphorylation and plays a vital role in biosynthesis of important metabolic intermediates. Mitochondrion has also evolved as signalling hub in retro- and anterograde manner. Furthermore, mammalian mitochondria contain over 1500 proteins and mitochondrial circular DNA (mtDNA) as genome material. Subsequently, mitochondrial dysfunctions are associated with an increasingly large number of human inherited diseases as well as common diseases like neurodegenerative disorders and cancer. As a result, mitochondrion has emerged as potentially important, but seemingly neglected therapeutic target. However, efforts to better understand mitochondrial biology have been limited due to lack of tools for manipulating and detecting processes occurring within the organelle. To address this challenge, our laboratory mainly focuses on three aspects of mitochondrial biology:

(a) Developing small molecules to impair mitochondrial functions,
(b) Developing tools to understand mitochondrial trafficking and
(c) Developing tools to understand mitochondrial microenvironment (crosstalk with endoplasmic reticulum and nucleus).

Selected Publications:

  • S. Patil, M. M. Kuman, S. Palvai, P. Sengupta, S. Basu. Impairing the Powerhouse in Colon Cancer Cells by Hydrazide-hydrazone based Small Molecule. ACS Omega, 2018, 3, 1470−1481.
  • Nandi, A., Mallick, A., More, P., Sengupta, P., Ballav, N. and Basu, S. Cisplatin-induced self-assembly of graphene oxide sheets into spherical nanoparticles for damaging sub-cellular DNA. Chemical Communications, 2017, 53, 1409-1412.
  • Mallick, A.,More, P., Syed, M. M. K. and Basu, S. (2016). Nanoparticle Mediated Targeting of Mitochondria Induces Apoptosis in Cancer Cells. ACS Applied Materials & Interfaces2016, 8, 13218-13231.
  • Mallick, A., More, P., Ghosh, S., Chippalkatti, R., Chopade, B. A., Lahiri, M. and Basu, S. Dual Drug Conjugated Nanoparticle for Simultaneous Targeting of Mitochondria and Nucleus in Cancer Cells. ACS Applied Materials & Interfaces2015, 7, 7584-7598.
  • Palvai, S., More, P., Mapara, N. and Basu, S. Chimeric Nanoparticle: A Platform for Simultaneous Targeting of Phosphatidyl-inositol-3-kinase Signalling and Damaging DNA in Cancer Cells. ACS Applied Materials & Interfaces2015, 7, 18327-18335.

 


Arnab Dutta (Biomimetic Chemistry)

Renewable energy resources such as solar, wind, or tidal have emerged as one of the best alternatives for universally used carbon-based fossil fuels. Two steps are essential for proper utilization of these renewable energy resources on the current scale of fossil fuels. They are (1) efficient storage of these intermittent energy resources and (2) proper extraction of that stored energy for future usage. Several combinations of small molecules can be employed for this energy transformation process. However, all of them require an electrocatalyst to facilitate the chemical transformations. In my research group our goal is to develop such electrocatalysts for small molecule activation such as H2, O2, CO2, and CO.

For this purpose, our inspiration will be the enzymes, the perfect catalysts found in nature. Direct usage of these enzymes is difficult due to their instability under harsher chemical conditions demanded for the practical applications. These enzymes evolved over millions of years and have very complex structures. We will try to understand the basic blueprint of their architecture and will include them in our own synthetic catalyst framework. The two significant segments of our design will be: (1) the primary coordination core containing the organometallic core (mimicking enzyme active site) and (2) the amino acid based outer coordination sphere (modeling the protein scaffold found in enzymes).


Bhaskar Dutta

We are a Chemical Biology group that is interested in the design and development of molecules capable of precisely affecting biomolecular targets. Specific themes of our current work are briefly as follows. (1) Dyes with Distinctive Optical Properties for Interacting with Biomolecules: Revolutionary advances in molecular biology and biotechnology have been facilitated by the discovery of chromophores that enable biomolecular visualization. We have been working on a novel class of dimerc cyanine dyes with unique propensity for self-assembly and de-aggregation mediated fluorescence sensing. (2) Design and Development of Multi-Target Ligands: Lead identification and development are key steps in the drug discovery process. We are engaged in the search for new leads using the relatively recent approach of dual action or design multi-target ligands (DML).(3) Enzyme modulation and application via novel constructs: We are involved in the development of nanoconstructs that exploit enzyme action towards fulfilling clinical and environmental applications. Our work relies on a combination of Biochemistry, Organic Chemistry and Analytical Chemistry.

Selected Publications:

  • Reddy, P. R.; Mahapatra, A. D.; Mallajosyula, S. S. and Datta, B. (2018) Template-Free H- Dimer and H-Aggregate Formation by Dimeric Carbocyanine Dyes, New J. Chem. (manuscript accepted)
  • Hadianawala, M.; Das Mahapatra, A.; Yadav, J. K. and Datta, B. (2018) Molecular docking, molecular modeling, and molecular dynamics studies of azaisoflavone as dual COX-2 inhibitors and TP receptor antagonists, J. Mol. Modeling, 24 (69), 1-13.
  • Chilka, P.; Reddy, P. R. and Datta, B. (2016) Selective Recognition of G-Quadruplexes by a Dimeric Carbocyanine Dye, RSC Advances, 6, 87400 – 87404.
  • Hadianawala, M. and Datta, B. (2016) Design and Development of Sulfonylurea Derivatives as Zinc Metalloenzyme Modulators, RSC Advances, 6, 8923-8929.
  • Kumar, S.; Sharma, P. and Datta, B. (2017) Nanobiocatalyst for Detection of Organophosphorus Herbicide, Application No. 201621013049, Indian Patent Office.


Sivapriya Kirubakaran (Drug discovery and Medicinal chemistry)

Cancer is considered to be a global health problem. Moreover, the increasing resistance to the established anticancer drugs is of grave concern. Deregulation of the kinase activity has emerged as a major mechanism by which cancer cells evade normal physiological constraints on growth and survival. Such aberrant functions of the kinases in a cancer cell have highlighted them as one of the most successful families of drug targets. Our research group at IITGN focuses on the chemical biology of cancer-related protein kinases involved in the DNA damage response pathways which can be used as targets for the anti-cancer therapy. We use small molecule inhibitors approach to study these proteins so as to develop new age cancer therapeutics. We focus on designing inhibitors with myo-inositol phosphate, quinoline and pyrimidine amine based scaffolds. We strategically choose the best inhibitors by performing in-silico SAR studies with the help of molecular docking, MD simulations followed by biochemical validations.

Selected publications

  • Siddhant Bhoir, Althaf Shaik, Vijay Thiruvenkatam *, Sivapriya Kirubakaran *, High yield bacterial expression, purification and characterisation of bioactive Human Tousled-like Kinase 1B involved in cancer,  Scientific Reports, Feb 28, 2018 (Accepted Manuscript) * Corresponding authors.
  • Kirubakaran, Sivapriya; Thiruvenkatam, Vijay; Hussain, Javeena; Purushotaman Gayathri and Bhoir, Siddhant, “Phosphate derivatives of Myo-Inositol as RAS inhibitors”; Indian Patent Office, Patent Application No.: 201721020827, Jun. 14, 2017.
  • Pharmaceutical composition and process for preparing the same: Kirubakaran, Sivapriya; Thiruvenkatam, Vijay; Juvale, Kapil; Singh, Vijay; Purushothaman, Gayathri and Shaik, Althaf, Indian Patent Office, Patent Application No.: 201621024723, Jul. 19, 2016.
  • Substituted 1,2-Dihydro- 3H-Pyrazolo[4,3-C]Quinolin- 3- One as ATR Kinase Inhibitors: Kirubakaran, Sivapriya; Thiruvenkatam,Vijay; Shaik, Althaf and Bhakuni, Rashmi, Indian Patent Office, Patent Application No.: 201621026397, Aug. 2, 2016


Chandrakumar Appayee (Asymmetric Catalysis)

Asymmetric synthesis is one of the most demanding areas of research in pharmaceutical industry due to the importance of single enantiomers as drug molecules. Our group focuses on asymmetric catalysis for the synthesis of enantiomerically pure bio-active small molecules. We are interested in the development of organocatalysis to meet various challenges present in asymmetric synthesis. For this purpose, we design novel catalysts and develop new methodologies to improve chiral selectivity’s in the existing and new organic reactions. We use chiral organocatalysts that are having different catalophores and chirophores to activate substrates for achieving high enantioselectivity. We are also interested in devising a supramolecular host-guest catalytic system for the useful asymmetric organic transformations.

Selected Publications

  • Kutwal, M. S.; Appayee, C.* “Front Cover: Highly Regio- and Enantioselective γ-Alkylation of Linear α,β-Unsaturated Aldehydes” Eu. J. Org. Chem. 2017, 29.
  • Kutwal, M. S.; Appayee, C.* “Highly Regio- and Enantioselective γ-Alkylation of Linear α,β-Unsaturated Aldehydes” Eu. J. Org. Chem. 2017, 4230-4234.


Sudhanshu Sharma (Materials Catalysis)

Our main theme of research is material chemistry. Starting from simple and complex oxides, natural inorganic polymers (geopolymers), composites and nanoporous silica are synthesized and used for various applications. These applications are within the domain of heterogeneous gas solid catalysis, electrocatalysis and water purification. Apart from it we have active collaborations from theory groups and experimentalists from engineering disciplines. Our collaboration has widened our materials research towards alloys, graphene, multicomponent novel metallic systems. Some of the applications where we have expertise are listed below:  

  1. Heterogeneous catalysis (Solid-gas interfaces) - Methane activation, three-way catalysis, gas adsorption and desorption, Syn gas generation and CO2 activation/conversion to value added products.
  2. Coke deposition during reforming reaction- Finding ways to reduce carbon deposition during gas-solid reaction. Correlation of carbon deposition with acidity and basicity of solid oxides and lattice oxygen content is actively carried out.
  3. Fuel cell & clean energy- Ethanol and diesel reforming to generate clean hydrogen for fuel cells and defense application in collaboration with mechanical engineering discipline of IIT Gandhinagar.
  4. Electrocatalysis- Electro-reduction of carbon dioxide, Oxygen evolution & hydrogen evolution reaction, oxygen reduction reaction and understanding the metal oxides electrochemistry to trace the reduction behavior in the solid phase.
  5. Tuning of material properties by doping- Synthesizing new oxides by doping and trying to tune the acid base properties oxygen storage capacity, photo physical and catalytic activity. 

Selected Publications

  • Sharma, S.; Kumar, K.B.S.; Chandnani, Y.M.; Kumar, V.S.P.; Gangwar, B.P.;  Singhal,A.; Deshpande,P.A.; J. Phys. Chem. C 2016, 120, 14101−14112.
  • Pandey, A.; Jain, G.; Vyas, D.; Irusta, S.; Sharma, S.; J.   Phys. Chem. C 2017, 121, 481−489.
  • Padole, M. C.; Gangwar, B. P.;  Pandey, A.;  Singhal, A.; Sharma, S.;  Deshpande, P.A.;   Phys.  Chem. Chem. Phys.  2017, 19, 14148-14159.
  • Gangwar, B.P.; Maiti, S.C.; Sharma, S.; J. Solid State Chem. 2017, 256, 109–115.


Saumyakanti Khatua

Our group is interested in making controlled assemblies of plasmonic nanoparticles and to explore their applications in catalysis, (bio-) sensing, and enhanced spectroscopy. Several projects are currently ongoing: (1) Synthesis of end-to-end dimers of gold nanorod with controlled nanogaps. Once prepared, we will use them as antennas to enhance the emission of weakly emitting species. (2) Development of compact and portable device for detection of ultralow concentration of analytes using plasmonic sensors. This project is in collaboration with the group of Prof. Arup Lal Chakraborty at IIT Gn. (3) Developing plasmonic nanoparticle based catalysts for efficient water splitting. Here we would like to utilize the hot electrons produced from plasmon decay to catalyse chemical reactions. Apart from these projects, we are also interested to understand the effect of adsorbed molecules in plasmon damping (Chemical interface damping). If you would like to have more information about any of these projects please write to us. We are always looking for motivated students for phD and postdoctoral positions. Currently, we have opening for one postdoctoral position.


Sriram Kanvah

Our research is highly interdisciplinary that combines the design, synthesis and characterization of small organic fluorescent molecules followed by investigation of the light induced behaviour (absorption and fluorescence), and their stimuli responsive functions to evaluate their utility. We employ π-conjugated scaffold with push-pull substituents in our compound design to obtain near IR emission that gives us useful tools to visualize the cellular world enabling diagnostic applications. The research involves a combination of synthetic organic chemistry, instrumental methods, cell-culture and microscopy techniques.

Selected Publications

  • Vasu, A. K.; Radhakrishna, M.; Kanvah, S., Self-Assembly Tuning of α-Cyanostilbene Fluorogens: Aggregates to Nanostructures. The Journal of Physical Chemistry C 2017, 121 (40), 22478-22486.
  • Paramasivam, M.; Kanvah, S., Rational Tuning of AIEE Active Coumarin Based α-Cyanostilbenes toward Far-Red/NIR Region Using Different π-Spacer and Acceptor Units. The Journal of Physical Chemistry C 2016, 120 (20), 10757-10769.
  • Palakollu, V.; Kanvah, S., Cholesterol-tethered AIEE fluorogens: formation of self-assembled nanostructures. RSC Advances 2015, 5 (42), 33049-33057.


Iti Gupta

Our group interests lie in the design and synthesis of variety of “Synthetic Pigments” like: Porphyrins, Corroles, Boron-dipyrromethenes (BODIPYs) and Aza-BODIPYs and their applications in materials and biology. The Porphyrin and BODIPY derivatives are very promising candidates for NIR (near infra-red) dyes due to their strong absorption and emission properties around 500-900 nm range. NIR light can penetrate non-invasively deep into biological tissue as compared to UV-vis light, thus NIR fluorescent dyes have important roles in bioimaging, chemosensing and photo-dynamic therapy (PDT).Also, BODIPYs and Porphryins can be employed as fluorescent tag for biomolecules and as photosensitizers in cancer therapy.  Following projects are on-going in our laboratory:

(1) Donor-Acceptor Systems of Corrole&Porphyrins

(2) Emissive Boron-Dipyrromethene Dyes

(3) NIR Fluorescent Dyes based on Aza-BODIPYs

(4) Metal Dipyrrinato Complexes& Singlet Oxygen Generation

(5) Density Functional Theory calculation of Porphyrins and BODIPYs

Selected publications:

  • DasS.; Bhat, H. R.; Balsukuri, N.;  Jha, P. C.; Hisamune, Y.; Ishida, M.; Furuta, H.; Mori, S.; Gupta, I.* Inorg. Chem. Front. 20174, 618-638.
  • Vedamalai, M.; Krishnakumar, V. G.; Gupta, S.; Mori, S.; Gupta I.* Sens. Actuator B-Chem.2017244, 673–683.
  • Balsukuri, N.; Lone, M.Y.; Jha, P. C.; Mori, S.; Gupta, I.* Chem. Asian J. 2016, 11, 1572-1587.


Sairam Swaroop Mallajosyula (Computational Chemistry)

Our research group uses computational tools to investigate the structure-function relationships of biomolecules. We primarily use molecular dynamics simulations and density functional theory to explore the energetics of the system. The following are some of the research directions in our group;

  • Solvation behaviour of carbohydrates: The poly-alcoholic structure of carbohydrates can significantly modulate the surrounding solvent structure via strong carbohydrate-water hydrogen bonds (H-bonds). The formation of these H-bonds depends on the stereochemistry of the carbohydrate (arrangement of the hydroxyl groups) and also the number of carbohydrates (monosaccharide, disaccharide and higher branched oligomers). Simple additive simulations cannot capture the low frequency spectral signatures (from 10 to 600 cm-1) associated with the H-bond dynamics. Towards this end we are developing polarizable force fields which are essential for capturing the solvation dynamics.
  • Competitive Post-Translational Modifications: Phosphorylation and O-GlcNAcylation are rapidly cycling intracellular protein post-translational modifications (PTMs) that can compete for the same serine (S) and threonine (T) sites. Limited crystal structure information is available on the direct influence of these PTMs on the underlying protein structure, especially for O-GlcNAcylation. NMR and CD studies show that these competitive-PTMs can have the same or differential influence on the overall secondary structure. We are using a combinatorial approach to identify key structural trends upon PTM.

Selected Publications

  • L Rani, SS Mallajosyula, Phosphorylation versus O-GlcNAcylation: computational insights into the differential influences of the two competitive post-translational modifications, J. Phys. Chem. B2017, 121 (47), 10618-10638.
  • P Pandey, SS Mallajosyula, Influence of Polarization on Carbohydrate Hydration: A Comparative Study Using Additive and Polarizable Force Fields, J. Phys. Chem. B, 2016, 120 (27), 6621-6633.