Chemistry Department Research

Biochemistry and phytochemistry are key focus areas of research in our department. Biochemistry explores the chemical processes within living organisms, while phytochemistry involves the study of bioactive compounds derived from plants. Faculty and students are engaged in investigating the therapeutic potential of plant extracts through biochemical assays and analytical techniques. Emphasis is given to identifying compounds with antioxidant, anti-inflammatory, and anticancer properties. These studies contribute to drug discovery, natural product chemistry, and understanding plant-based health benefits. In addition to wet lab studies, molecular docking is employed to predict interactions between phytochemicals and biological targets. Research projects are carried out by postgraduate and PhD students under the guidance of experienced faculty.
In-House Experts
1.Dr.Priya Thambi T
2. Dr.Mity Thambi
Recent Publications & Presentations

  • Mity Thambi, Tom Cherian. Phytochemical investigation of the leaves of Gliricidia sepium and its antimicrobial properties.The Pharma Innovation Journal Vol 8,594-596,2019
  • Development and Evaluation of Novel beta-Diketonates as Potential Antiangiogenic Agents by Inhibition of MMP9: A Computational and Experimental Approach.Monash International Health Science and Technology Conference 2023.  Monash University on 25th & 26th October 2023 by Dr.Mity Thambi.
  • Qualitative and quantitative determination of phytochemicals in Cynanchum viminale (L.) L, at the International Seminar on Chemical Science for Sustainable Future organised by St. Teresa’s College (Autonomous), Ernakulam on 23/02/2024 by Jinu Mathew
  • Formulation and evaluation of Herbal insect repellents” in Two-day International conference on Bioinformatics in quantum leap of drug discovery and development(BQDD) at Devakiamma Memorial college of Pharmacy Chelembra , Malappuram on 24th and 25th January 2024 by Dr.Priya Thambi T
  • Mathew, J., Sruthy, B., Thambi, M., & Krishnaraj, M. V. (2025). Phytochemical constituents and antioxidant activity of critically endangered Ophiorrhiza radicans Gardn. (Rubiaceae: Ophiorrhizeae) from Southern Western Ghats, Kerala, India. Natural Product Research, 1–8. https://doi.org/10.1080/14786419.2025.2473569.

Computer simulations and theoretical models are used to study the structures, properties, and reactivity of molecules. It plays a vital role in understanding chemical phenomena at the molecular level, predicting reaction mechanisms, and designing new materials and drugs. By applying quantum mechanics and molecular modeling techniques, computational chemistry offers insights that complement experimental findings. In our department, this area is gaining focus through student projects, research publications, and training in tools such as molecular docking (AutoDock) and simulation softwares like Gaussian, GAMESS and Quantum ESPRESSO.

In-House Experts
1. Dr.Anju Linda Varghese
2. Dr. Sherin Joy

Recent Publications & Presentations

  • Rapid Computational Approach towards Designing Singlet fission Chromophores by tuning the diradical character of heteroatom doped polycyclic aromatic hydrocarbon using atom-specific fukui functionJournal: Journal of Physical Chemistry A.J. Phys. Chem. A 2022, 126, 10, 1579–1590.
  • Sherin Joy, Anu CR, Densely Jose, DFT Studies on the Molecular Structure, Regioisomerism, Ground and Excited State Charge Transfer Properties of Spiro‐heterocycles. ChemistrySelect, 7(48), 2022, e202203188
  • Molecular Design Strategies on Quinone-Based Compounds for Singlet Fission Applications at Global Virtual Symposia Spring 2024, organised by ACS on 20/03/2024 by Christeena Mariam Mathew.
  • Anju Linda Varghese, P.L.Maria Linsha and George Mathai; Third-Order Optical Nonlinearities and Optical Limiting in 1-Naphthol Picrate: A Z-Scan Approach, Indian Journal of Natural Sciences, Vol. 15 (86) Oct 2024.
  • Anju Linda Varghese, P.L. Maria Linsha, and George Mathai, Exploring the Third-Order Non-linear Optical Responses and Optical Limiting Properties of p-Nitroaniline Picrate: A Theoretical and Experimental Study ,Vol. 36, No. 9 (2024), 2013-2018.
  • Anju Linda Varghese, P.L. Maria Linsha, and George Mathai, Molecular Docking Studies of Inhibitory Activity of Flavonoids and C-Glycosylated Flavonoids Present in Passiflora incarnataon Lanosterol Synthase: An InSilico Approach for Anti-Hypercholesterol Therapeutic Strategies; Vol. 22, No.2,2024.

The research activities are centered on materials science and chemistry, with a strong emphasis on both fundamental and applied aspects of crystal engineering and reticular chemistry. A key area of interest is the development of novel porous materials, particularly Metal-Organic Frameworks (MOFs) which can act as microporous or mesoporous sorbents are of special focus.
Current research primarily involves the design, synthesis, and characterization of these advanced materials, with a wide range of practical applications such as gas storage, carbon capture and conversion, atmospheric water harvesting, water purification, and the development of electrochemical sensors.A significant achievement includes the development of a new class of MOFs—Supramolecular Metal-Organic Frameworks (SMOFs)—engineered from nucleobases and transition metals. These materials exhibit selective CO₂ uptake, highlighting their potential for targeted environmental and energy applications.

In-House Experts
1. Dr.Jintha Thomas

Recent Publications/Presentations

  • Porous supramolecular compound based on paddle–wheel shaped copper(II)–adenine dinuclear entities. Thomas–Gipson, J.; Beobide, G.; Castillo, O.; Cepeda, J.; Luque, A.; Perez–Yañez, S.; Aguayo, A. T.; Roman, P. CrystEngComm. 2011, 13, 3301–3305. (Impact factor: 4.034)
    One of the top ten most read CrystEngComm. articles of March 2011
  • Metal–carboxylato–nucleobase systems: From supramolecular assemblies to 3D porous materials. Beobide, G.; Castillo, O.; Cepeda, J.; Luque, A.; Pérez–Yáñez, S.; Román, P.; Thomas–Gipson, J. Coord. Chem. Rev. 2013, 257, 2716–723. (Impact factor: 12.239)
  • Paddle–wheel shaped copper (II) adenine discrete entities as supramolecular building blocks to afford porous supramolecular metal–organic frameworks. Thomas–Gipson, J.; Beobide, G.; Castillo, O.; Fröba, M.; Hoffmann, F.; Luque, A.; Pérez–Yáñez, S.; Román, P. Cryst. Growth Des. 2014, 14, 4019–4029. (Impact factor: 4.891)
  • Unravelling the growth of supramolecular metal–organic frameworks based on metal–nucleobase entities. Thomas–Gipson, J.; Pérez–Aguirre, R.; Beobide, G.; Castillo, O.; Luque, A.; Perez–Yañez, S.; Roman, P. Cryst. Growth Des. 2015, 15, 975–983. (Impact factor: 4.891)
  • Supramolecular architectures based on metal cytosine systems. Thomas–Gipson, J.; Beobide, G.; Castillo, O.; Luque, A.; Perez–Yañez, S.; Roman, P. Eur. J. Inorg. Chem. 10.1002/ejic.201601475. (Impact factor: 2.942)
  • Providing evidence on the requirements to achieve supramolecular materials based on metal-nucleobase entities. Thomas–Gipson, J.; Beobide, G.; Castillo, O.; Luque, A.: Pascual-Colino, J.; Perez–Yañez, S.; Roman, P., CrystEngComm. 2018, 20, 2528-2539. (Impact factor: 4.034)
  • A Review on the Strategy for Selective Design of Supramolecular Metal Organic Frameworks (SMOFs), Jintha Thomas Gipson, Baselius Researcher, 2017, ISSN No. 0975-8658
  • A Green Chemistry Approach for the Synthesis of Dispersions of Nanosized Copper Particles using Anacardium Occidentale Leaf Extract, Baselius Researcher, 2020, ISSN No. 0975-8658, July-December
  • Exploring the Structure and Intermolecular Interactions in a Novel Copper‐Cytosine Supramolecular Polymer Using Density Functional Theory, Chemistry Select, 2025, 10(12), doi/10.1002/slct.202405267

Research Projects

Department of Chemistry