Computational Chemistry group at CU Kerala employ computational and theoretical methods to model chemical reactivity problems that belong to the following areas: Antioxidant Activity, Free Radical Scavenging mechanism, enzyme catalysis, organocatalysis, transition metal catalysis and spin state studies, Tropospheric reaction mechanism, organic reaction mechanism and stereoselectivity, etc.

Some details of currently on going research work:

• Free  Radical Scavenging Mechanism of Antioxidant Molecules:

Oxidative stress is the outcome of unbalanced free radical generation in the body when their effective inactivation exceeds the capability of endogenous defense mechanisms. This affect in the impairment of antioxidant defense processes and lead to the oxidative modification of biomolecules such as DNA, lipids, and proteins, potentially leading to the progression of several pathologies including cancer, diabetes, cardiovascular and neurodegenerative diseases. Diverse groups of antioxidants, including small organic molecules and large enzymes, operate in synergy in body to enhance cellular defense against free radicals and to lower the risk of cancer and degenerative diseases. In our lab, we try to understand the molecular level details of radical scavenging processes of several classes of naturally occurring antioxidant molecules by means of theoretical methods. The antioxidant systems include dietary molecules such as curcumin and oat avenanthramides, neurotransmitter such as melatonin and its related compounds, plant metabolite such as caffeic acid, etc. We undertake thermodynamic and kinetic analysis as well as H-Atom transfer energetics of the radical scavenging process using state-of-the art methodologies in computational chemistry.

In addition to the study of non-enzymatic antioxidants, we also model the important enzymatic antioxidants in the first line of defense such as superoxide dismutases (SOD), which catalyze the dismutation of superoxide radical anion (O2•―) to hydrogen peroxide (H2O2) and molecular oxygen O2 to mitigate the oxidative stress. We are investigating the spin state energetics and reactivity of Fe/Mn SODs, and related species.

For more details go through the recent publications from the group:

(1) Curcumin Analogues with Improved Antioxidant Properties: A Theoretical Exploration

 Purushothaman, A.; Teena Rose, K.S.; Jacob, J.M.;Varatharaj, R.; Shashikala, K.; Janardanan, D. Food. Chem. 2021, Available online on 30.10.2021 (DOI:doi.org/10.1016/j.foodchem.2021.131499)

(2) Hydroxyl radical scavenging activity of melatonin and its related indolamines

Aiswarya Purushothaman ; Achutha, A, S.; Deepa Janardanan. Free Radical Research 2020, 54(5), 373-383.

• Understanding the degradation mechanism of pollutants and volatile organic compounds in the atmosphere

Exploration of atmospheric degradation mechanisms and the kinetics of volatile organic compounds (VOC) are significant toward atmospheric modeling as well as understanding the fate of organic aerosols. VOCs are believed to be the main nucleation precursors leading to the formation and subsequent growth of secondary organic aerosols (SOA), which has been an area of intense recent interest, in particular, growth, aging and impact of SOA. Growth and nucleation of SOA are contributed mainly by the atmospheric VOCs that get released continuously from biogenic and anthropogenic sources. VOCs interact with each other as well as with other species present in the atmosphere, leading to the formation tropospheric ozone, smog and aerosols; all of which affect earth’s living system in deleterious way. In our lab we study the degradation mechanism of reactive carbonyl compounds present in the atmosphere such as enals, acids, alcohols, aldehydes etc. We also try to analyse the influence of degraded products towards SOA and cluster formation.

For more details go through the recent publications from the group:

Degradation mechanism of trans-2-hexenal in the atmosphere

Shashikala, K.; Deepa Janardanan, Chem. Phys. Lett. 2020 (DOI: 10.1016/j.cplett.2020.138039)