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.


Biswajit Mondal (Electrocatalysis)

Our group at IIT Gandhinagar is devoted to develop catalysts for sustainable solution in terms of mitigating carbon-di-oxide and valorization of biomass. We mainly use electrochemistry and photo-electrochemistry to carry out the transformations and understand the underlying mechanism. Several spectroscopic tools are also used to elucidate the mechanism; identify and characterize the catalyst and the transformed products. Currently, our research goals are following:
                                                                
(i) Photoelectrochemical biomass oxidation.                                          
(ii) CO2 reduction beyond C1 products
(iii) Electrochemical N-N bond formation
(iv) Development of anodic catalysts for acidic water electrolysis
(v) Role of electron proton transfer mediators in catalysis.

Selected publications:

  •  “Electrocatalytic Water Oxidation by Hydrolytically Stable Metal-Organic Frameworks at Both Neutral and Alkaline Medium: Inverse Relation of Dimensionality with Catalytic Activity”. Soumen Kumar Dubey, Snehanjali Behera, Maxcimilan Patra, Dr. Biswajit Mondal, Dr. Subham Bhattacharjee, Dr. Rajat Saha*. ChemCatChem 15 (2023): e202300328
  • “Quantitative Electrocatalytic Upcycling of Polyethylene Terephthalate Plastic and Its Oligomer with a Cobalt-Based One-Dimensional Coordination Polymer Having Open Metal Sites along with Coproduction of Hydrogen”. Snehanjali Behera, Soumitra Dinda, Rajat Saha*, and Biswajit Mondal*. ACS Catalysis 13 (2023): 469-474
  •  “Critical Role of Interface Design in Acceleration of Overall Water Splitting and Hybrid Electrolysis Process: State of the Art and Perspectives”. Snehanjali Behera, Souradip Ganguly, Chanchal Loha, Biswajit Mondal*, and Sirshendu Ghosh*. Energy Fuels 37 (2023): 7603−7633
 


Sudipta Basu (Chemical Nanobiotechnology of Mitochondria)

In the last couple of decades, cancer has emerged as one of the most life-threatening diseases globally. Current chemotherapies that inhibit traditional targets or tyrosine kinases
eventually led to drug resistance through intrinsic or extrinsic mechanisms. As a result, a huge effort has been dedicated to exploring novel targets and biomarkers to improve therapeutic outcomes and overcome drug resistance. In this context cellular organelles like mitochondria, endoplasmic reticulum (ER) and nucleus have emerged as major targets in cancer chemotherapy due to their central role in signaling hubs, bioenergetics, biosynthesis, cellular stress response and alternative location of genomic materials. However, the major challenge in current chemical biology is to spatial targeting of these organelles selectively in diseased states like cancer due to the lack of proper chemical tools and techniques.
Further, the scenario becomes even more complicated due to the complex cross-talk between these organelles inside cancer cells. To address these challenges, we focused our research in three different but interlinked directions:
  • To develop novel small molecule chemical biology tools to illuminate and impair sub-cellular organelles,
  • Understand the cellular trafficking of the small molecules and self-assembled nanoscale probes into those organelles,
  • Explore the organelle microenvironment to understand the organelle cross-talk and use this information for therapeutic implications.

Selected Publications:
 
  • Mitochondria Targeted AIE Probes for Cancer Phototherapy; J. Ingle, S. Basu* ACS Omega, 2023, 8, 10, 8925–8935.
  • Illuminating Sub-Cellular Organelles by Small Molecule AIEgens; J. Ingle, P. Sengupta, S. Basu* ChemBioChem, 2023, 24, e202200370.   
  • ​Small molecule induces mitochondrial impairment in colon cancer cells; S. Shinde, D. Chhabria, J. Ingle, M. Kumar, S. Kirubakaran, S. Basu*, New J. Chem., 2022, 46, 22117.      
  • Small Molecule NSAID Derivatives for Impairing Powerhouse in Cancer Cells; A. Bajpai, Deepshikha, D. Chhabria, T. Mishra, S. Kirubakaran, S. Basu*, Bioorg. Med. Chem., 2022,64, 116759.
  • γ-Resorcyclic Acid-Based AIEgens for Illuminating Endoplasmic Reticulum; J. Ingle, H. Dedaniya, C. Mayya, A. Mondal, D. Bhatia, S. Basu*, Chem. Euro. J., 2022, 28, e202200203 (Hot Paper).


Bhaskar Datta

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:

  • Priya, Bhanu; Dubey, Gurudutt; Kirubakaran, Sivapriya. Exploring SPK98 for the Selective Sensitization of ATM – or – P53 – Deficient Cancer Cells. ACS Omega 2023, 8, 4954-4962.
  • Johnson, Delna; Hussain, Javeena; Bhoir, Siddhant; Chandrasekharan, Vaishali; Sahrawat, Parul; Hans, Tanya; Khalil, Imtiaz; De Benedetti, Arrigo; Thiruvenkatam, Vijay; Kirubakaran, Sivapriya. Synthesis, kinetics, and cellular studies of new phenothiazine analogs as potent human-TLK inhibitors. Biomol. Chem2023, 21, 1980-1991. 
  • Shaik, Althaf; Bhagwat, Pranav; Palanisamy, Parimaladevi; Chhabria, Dimple; Dubey, Pankaj; Kirubakaran, Sivapriya; Thiruvenkatam, Vijay, “Novel pharmaceutical Co- crystals of Gefitinib: Synthesis, Dissolution, Cytotoxicity, and Theoretical Studies.” CrystEnggComm 2023, 25, 2570-2581.
  • Priya, Bhanu; Ravi, Srimadhavi; Kirubakaran, Sivapriya. Targeting ATM and ATR for Cancer Therapeutics. Drug Discovery Today 2023, 28, 8, 103662.  
  •  Dilip, Haritha*; Purushothaman, Gayathri*; Sharma, Gaurav*; Menon, Aishwarya; Thiruvenkatam, Vijay and Kirubakaran, Sivapriya, Mutants of Helicobacter pylori IMPDH: kinetics and in silico studies to determine the structural and functional role of key amino acids, Chemistry: An Asian Journal, 2022.


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 and patents

  • Kumar, R.; Singh, S.; Mehta, R.; Appayee, C.* “Polystyrene-Supported Aminocatalyst Derived from Diarylprolinol for Asymmetric α-Amination of Aldehydes” Eu. J. Org. Chem2023, 26, e202300147.
  • Kumar, R.; Singh, S.; Mehta, R.; Appayee, C.* “Front Cover: Polystyrene-Supported Aminocatalyst Derived from Diarylprolinol for Asymmetric α-Amination of Aldehydes” (Eur. J. Org. Chem. 21/2023)
  • Maurya, V.; Kutwal, M. S.; Appayee, C.* “Direct Catalytic Asymmetric Synthesis of Disubstituted 4- Oxocyclohexanecarbaldehydes from Acetone and Cinnamaldehyde Derivatives” Org. Lett. 2021, 23, 1566-1571.
  • Sarkale, A. M.; Appayee, C.* “Stereodivergent Synthesis of 1-Hydroxymethylpyrrolizidine Alkaloids” Org. Lett. 2020, 22, 4355-4359.Kutwal, M. S.; Padmaja, V. M. D.; Appayee, C.* “Regio‐and Enantioselective α,γ‐Dialkylation of α,β‐Unsaturated Aldehydes through Cascade Organocatalysis” Eu. J. Org. Chem2020, 2720-2724.


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

  • P. Kumar Yadav, K. Patrikar, A. Mondal and S. Sharma, Sustainable Energy & Fuels, DOI:10.1039/D3SE00649B.
  • G. Jabotra, P. K. Yadav, S. Kumar and S. Sharma, Molecular Catalysis, 2023, 547, 113365.
  • S. Dhakar, J. Nama, V. Kumari, R. Khatua, A. Mondal and S. Sharma, Electrochimica Acta, 2023, 441, 141791.
  • N. Kumar Katiyar, K. Biswas, J.-W. Yeh, S. Sharma and C. Sekhar Tiwary, Nano Energy, 2021, 88, 106261.
  • A. Bisht, P. K. Yadav, S. Dhakar and S. Sharma, J. Phys. Chem. C, 2021, 125, 25488–25496.


Saumyakanti Khatua

Our group is interested in development of plasmonic nanoparticles to explore their applications in catalysis, (bio-) sensing, and enhanced spectroscopy. Several projects are currently ongoing:
 
  • Study of mechanistic electronic interactions of plasmons and organic ligands/semiconductors at the interface of gold nanoparticles both at bulk and single particle level.
  • Regio-selective photochemistry on plasmonic gold nanoparticles.
  • Developing plasmonic nanoparticle based catalysts for efficient chemical transformations (water splitting, silane hydrolysis, dye degradation, glucose oxidation, CO2 reduction)
  • Fluorescence blinking dynamics of single perovskite nanocrystals and quantum dots. Plasmon enabled fluorescence enhancement based detection and scattering based sensing of biomolecules.

Selected publications:
 
  • Kar, A., Praneeth, N. V. S., Khatua, S., & Datta, B. (2023). Use of Single-Molecule Plasmon-Enhanced Fluorescence to Investigate Ligand Binding to G-Quadruplex DNA. The Journal of Physical Chemistry Letters, 14, 6321-6327.
  • Kumar, N., Sharma, A., Bahirat, A., Joshi, G., & Khatua, S. (2023). Efficient Harvesting of> 1000 nm Photons to Hydrogen via Plasmon-Driven Si–H Activation in Water. The Journal of Physical Chemistry C.
  • Joshi, G., Saha, A., Dutta, A., & Khatua, S. (2022). NIR-driven photocatalytic hydrogen production by silane-and tertiary amine-bound plasmonic gold nanoprisms. ACS Applied Materials & Interfaces, 14(34), 38815-38823.
  • Ghosh, P., Thambi, V., Kar, A., Chakraborty, A. L., & Khatua, S. (2021). Light- induced in situ active tuning of the LSPR of gold nanorods over 90 nm Optics Letters, 46(18), 4562-4565.
  • Thambi, V., Kar, A., Ghosh, P., & Khatua, S. (2018). Light-controlled in situ bidirectional tuning and monitoring of gold nanorod plasmon via oxidative etching with FeCl3. The Journal of Physical Chemistry C, 122(43), 24885-24890.
 


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:

  • Mohini Ghorphade, Ramprasad Regar, Virupakshi Soppina and Sriram Kanvah,  N-Functionalized fluorophores: Detecting Urinary Albumin and Imaging Lipid Droplets, Organic Biomolecular Chemistry, 2023
  • Deeksha Rajput, Paramasivam Mahalingavelar, Virupakshi Soppina and Sriram Kanvah, Styryl based NIR cationic Mitochondrial Probes for Rapid HOCl detection ChemBiochem- 10.1002/cbic.202300084, 2023
  • Deepmala Singh,  Ramprasad Regar,   Pushpanjali Soppina,   Virupakshi Soppina, and  Sriram Kanvah* Imaging of Mitochondria/Lysosome in Live cells and C.Elegans Org. Biomol. Chem., 2023, 21, 2220-2231
  • Deepmala Singh, Ramprasad Regar, Pushpanjali Soppina, Virupakshi Soppina and Sriram Kanvah*  Coumarin Fluorophores for Imaging Lipid Droplets in Living Cells and C. Elegans J. Photochem. Photobiol. B Biol., 112589, 2022
  • Paramasivam Mahalingavelar and Sriram Kanvah* α-Cyanostilbene: A Multifunctional Spectral Engineering Motif  Phys Chem Chem Phys, 2022, 24, 23049-23075
  • Deepmala Singh, Deeksha Rajput and Sriram Kanvah, Endoplasmic Reticulum Targeting Fluorescent Probes: Design strategies and Application Chem. Commun., 2022,58, 2413-242


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:

Research Area:

  • Organometallic Chemistry: Light Induced C-H activation Reactions
  • Photo-Redox Catalysts: Design and Organic Transformations
  • Photo-Dynamic Therapy of Cancer: Synthesis of Theranostic Agents
  • Photo-Catalysis: Green Catalysts, Organic Conversions in Sunlight
  • Bio-imaging BODIPYs: Mitochondria and ER Targeting Molecules
  • Metal Dipyrrinato Complexes: Phosphorescence and Singlet Oxygen Generation
Selected publications:
 
  • Janaagal, Sanyam, A. Mondal and I. Gupta*; Robust Zinc(II) porphyrin Catalyst for Visible Light Induced C–H Arylation of Heteroarenes, The Journal of Organic Chemistry, 88, 9424-9431, 2023.
  • V. Pandey, A. Janaagal, A. Jain, S. Mori and I.Gupta*; A2B2 type porphyrins with meso-donor groups: Synthesis, X-ray structures, DFT studies and photocatalytic application using sunlight, Dyes and Pigments; 209, 110861, 2022
  • ​N. Manav, R. Singh, A. Janaagal, A. K. S. Yadav, V. Pandey and I. Gupta*; Synthesis, computational and optical studies of tetraphenylethene-linked Pd(II)dipyrrinato complexes, New Journal of Chemistry; 46, 19310-19320, 2022.
  • N. Manav, M. Lone, M. K. Raza, J. Chavda and S. Mori and I. Gupta*; Luminescent Iridium(III) Dipyrrinato Complexes: Synthesis, X-ray Structures, DFT and Photocytotoxicity Studies of Glycosylated Derivatives, Dalton Transactions, 51, 3849-3863, 2021
  • V. Pandey, M. Sonowal, M. K. Raza and I. Gupta*; BODIPYs Based Red Emitters: Synthesis, Computational and Biological Studies, Bioorganic Chemistry, 106, 104467, 2021. 


Sairam Swaroop Mallajosyula (Computational Chemistry)

  • Bio-nanotechnology: Our interest is in studying the dynamics of biomolecules at interfaces. To this end, we are exploring the graphene sheet and associated 2D sheets as lead candidates for bio-molecular assembly. We have recently reported the development of Drude parameters for describing the polarizable graphene sheet compatible with the CHARMM Polarizable Force Field. We intend to study the influence of polarization on the self-assembly and nanopore characteristics of graphene. We are also developing parameters to describe h-BN and B-sheets. We have shown that the polarizable graphene parameters capture the ion-graphene interactions and differentiate the ions based on their sizes and charges. This opens up the opportunity to study the ion-sieving behavior of graphene sheets.
  • Force-field development: Our group is actively contributing to the development of the CHARMM (Chemistry at Harvard Molecular Mechanics) force field. We have contributed to both the additive as well as polarizable force fields. 
 

Recent publications:

  • Hemanth, H.; Mewada, R.; Mallajosyula, S. S., Capturing Charge and Size Effects of Ions at the Graphene- Electrolyte Interface Using Polarizable Force Field Simulations. Nanoscale Advances 2023, 5, 796-804.
  • Chythra, J. N.; Mallajosyula, S. S., Impact of Polarization on the Ring Puckering Dynamics of Hexose Monosaccharides. Journal of Chemical Information and Modeling 2023, 63 (1), 208-223.
  • Hemanth, H.; Yadav, P. K.; Mallajosyula, S. S., Capturing Concentration-Induced Aggregation of Nucleobases on a Graphene Surface through Polarizable Force Field Simulations. The Journal of Physical Chemistry C 2022, 126 (31), 13122-13131.
  • Rani, L.; Arora, A.; Majhi, S.; Mishra, A.; Mallajosyula, S. S., Experimental and Simulation Studies Reveal Mechanism of Action of Human Defensin Derivatives. BBA-Biomembranes 2022, 1864 (2), 183824.
  • Rani, L.; Mallajosyula, S. S., Phosphorylation-Induced Structural Reorganization in Tau-Paired Helical Filaments. ACS Chemical Neuroscience 2021, 12 (9), 1621-1631. 


Anirban Mondal (Computational Materials Discovery)

The goal of our group is to develop computational approaches to improve our understanding of molecular materials and accelerate the discovery of functional materials for applications in energy and sustainability. The materials we study include organic semiconductors, ion conductors, organic plastic crystals, and hybrid molecule-metal interfaces. We are excited about their potential applications in many technologically relevant fields such as organic light-emitting diodes, solar cells, solid-state batteries, and fuel cells.
 
To address these complex systems' fundamental and challenging aspects, we combine first-principles electronic structure theory with multiscale methods and data-driven machine learning approaches. We often compare our computational predictions to experimental results reported in the scientific literature or collaborate directly with experimentalists. Our work is thus highly collaborative and multi-disciplinary, combining expertise from chemistry, physics, materials science, chemical engineering, and computer science. The following are some of the research directions in our group.
 

  • High throughput computational screening of organic semiconductors
  • Machine learning potentials for atomistic modeling of materials
  • Designing novel emissive and host materials for organic LED applications
  • Develop generic chemical design rules for non-fullerene acceptors in organic solar cell
 Selected publications:
  •  Molecular Library of OLED Host Materials - Evaluating the Multiscale Simulation Workflow. Anirban Mondal, L. Paterson, J. Cho, K. Lin, B.v.d. Zee, G. A. H. Wetzelaer, A. Stankevych, A. Vakhnin, J. Kim, A. Kadashchuk, P. W. M. Blom, F. May, and D. Andrienko; Chemical Physics Review, 2021, 2, 031304. 
  • A Window to Trap-free Charge Transport in Organic Semiconducting Thin Films. N. B. Kotadiya, Anirban Mondal, D. Andrienko, P. W. M. Blom, and G. A. H. Wetzelaer; Nature Materials, 2019, 18, 1182.
  • Genetic Algorithm Driven Force Field Parameterization for Molten Alkali-Metal Carbonate and Hydroxide Salts. Anirban Mondal, J. M. Young, T. Barckholtz, G. Kiss, L. Koziol, and A. Z. Panagiotopoulos; Journal of Chemical Theory and Computation, 2020, 16, 5736.