Dr. Deepa Janardanan

Computational Chemistry & Molecular Modelling Laboratory

Home Research Publications Group Available Positions Projects Books / Chapters Awards & Honours Patents Miscellaneous Contact Us

Brief Profile

After completing M.Sc. (Organic Chemistry) from School of Chemical Sciences, Mahatma Gandhi University Kottayam, Dr. Deepa Janardanan has joined Prof. R. B. Sunoj’s group at IIT Bombay for her research in Computational Chemistry (2004-2009). Subsequently, she moved to the group of Dr. Sason Shaik of the Hebrew University of Jerusalem for post-doctoral research (2009 -2012).  She joined as an assistant Professor in the Department of Chemistry in 2013. Her research interests include modelling reactivity and selectivity of chemical reactions using computational tools. She has authored 30 publications in high-impact peer-reviewed journals of international status. At present  three students are working for Ph.D. under her guidance.

25

Publications

0

Projects

25

Students

11

Courses Taught

Dr. Deepa Janardanan

Assistant Professor

Department of Chemistry

[email protected]

Personal Website
Vidwan Profile

Academic Identity

Google Scholar ID
ORCID
Scopus ID
Researcher ID

Research

Computational Chemistry Research Laboratory at Central University of Kerala

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)

Recent and Major Publications

Aiswarya Purushothaman, Smrithi S Babu, Surya Naroth, Deepa Janardanan,"Antioxidant activity of caffeic acid: thermodynamic and kinetic aspects on the oxidative degradation pathway",Free Radical Research,1-14

K. Shashikala , K. Ashna , J. Aswathi , Deepa Janardanan,"Catalytic effects on decomposition of formic acid in the atmosphere – A kinetic and thermochemical investigation",Chemical Physics Letters,806, 140038

Aiswarya Purushothaman,Puthiyottil Jishnu Gopal,Deepa Janardanan,"Mechanistic insights on the radical scavenging activity of oat avenanthramides",Journal of Physical Organic Chemistry,Vol. 35, e4391

Purushothaman, A.; Teena Rose, K.S.; Jacob, J.M.;Varatharaj, R.; Shashikala, K.; Janardanan, D.,"Curcumin Analogues with Improved Antioxidant Properties: A Theoretical Exploration",Food Chemistry,373, 131499

Mohan, K.A.; Purushothaman, A.; Janardanan, D.; Haridas, K.R.,"Experimental and theoretical studies of azo derivatives in terms of different donors, acceptors and position isomerism: Synthesis, characterization and a combined electronic absorption, electrochemical and DFT study",Journal of Molecular Structure,1249, 131621

Shashikala, K.; Janardanan, D.,"Degradation mechanism of trans-2-hexenal in the atmosphere",Chemical Physics Letters,Volume 759, 138039

Aiswarya Purushothaman, Achutha A S, Deepa Janardanan,"Hydroxyl radical scavenging activity of melatonin and its related indolamines ",Free Radical Research,54, pp 373-383

Mandal, D.; Ramanan, R.; Usharani, D.; Janardanan, D.; Wang, B.; Shaik, S. ,"How Does Tunneling Contribute to Counterintuitive H-Abstraction reactivity of Nonheme Fe(IV)O oxidants with alkanes?", Journal of the American Chemical Society,vol 137, pp. 722-733.

Yong Wang, Deepa Janardanan, Dandamudi Usharani, Keli Han, Lawrence Que, Jr., and Sason Shaik,"The Nonheme Oxidant in the Presence of Acetic Acid Additive is the Cyclic Ferric-peracetate Complex and Not a Perferryl-oxo Complex",ACS Catalysis,vol. 3, pp 1334–1341.

Dandamudi Usharani, Deepa Janardanan, Chunsen Li, and Sason Shaik,"A Unified Theory for Bioinorganic Chemical Reactivity of Oxometals and Analogous Oxidants: The Exchange and Orbital Selection Rules",Accounts of Chemical Research,Vol. 46, pp. 471- 482

Deepa Janardanan, Dandamudi Usharani, Sason Shaik,"The Origins of Dramatic Axial Ligand Effects: Closed-Shell Mn(V)O Complexes which Utilize Exchange-Enhanced Opend Shell Sates to Mediate Efficient H-Abstractions",Angewandte Chemie International Edition,51, 4421-4425

Cho, K. B.; Chen, H.; Janardanan, D.; de Visser, S.P.; Shaik, S.; Nam, W.,"Nonheme Iron-Oxo and Superoxo Reactivities: O2 Binding and Spin Inversion Probability Matter",Chemical Communications,48, 2189.

Deepa Janardanan, Dandamudi Usharani, Hui Chen, and Sason Shaik,"Modelling C-H Abstraction Reactivity of Fe(IV)O Oxidants with Alkanes: What Role do Counter Ions Play?",Journal of Physical Chemistry Letters,20, 2610–2617

Deepa Janardanan and Raghavan B. Sunoj,"Chemo-, regio-, and diastereoselectivity preferences in the reaction of a sulfur ylide with a dienal and an enone",Organic & Biomolecular Chemistry,9, 1642-1652

Dandamudi Usharani, Deepa Janardanan, and Sason Shaik,"Does the TauD Enzyme Always Hydroxylate Alkanes, While an Analogous Synthetic Non-Heme Reagent Always Desaturates Them?",Journal of the American Chemical Society,133, 176–179

Sason Shaik, Hui Chen, Deepa Janardanan,"Exchange Enhanced Reactivity in Bond Activation by Metal Oxo Enzymes and Synthetic Reagents",Nature Chemistry,3, 19–27

Deepa Janardanan,Yong Wang, Patric Schyman,Lawrence Que Jr., Sason Shaik,"The Fundamental Role of Exchange Enhanced Reactivity in C-H activation by S=2 Oxo Iron (IV) Complexes",Angewandte Chemie International Edition,vol. 49, pp 3342-3345.

Deepa Janardanan and Raghavan B. Sunoj,"Enantio- and Diastereoselectivities in Chiral Sulfur Ylide Promoted Asymmetric Aziridination Reactions",The Journal of Organic Chemistry,vol. 73, pp. 8163-8174

Biprajit Sarkar, Srikanta Patra, Jan Fiedler, Raghavan B. Sunoj, Deepa Janardanan, Goutam Kumar Lahiri, and Wolfgang Kaim,"Mixed-Valent Metals Bridged by a Radical Ligand: Fact, or Fiction Based on Structure-Oxidation State Correlations?",Journal of the American Chemical Society,vol. 130, pp. 3532-3542

Deepa Janardanan and Raghavan B. Sunoj,"Computational Investigations on the General Reaction Profile and Diastereoselectivity in Sulfur Ylide Promoted Aziridination",Chemistry - A European Journal,Vol. 13, pp. 4805-4815

Somnath Maji,Srikanta Patra,Saumen Chakraborty,Deepa Janardanan, Shaikh M. Mobin, Raghavan B. Sunoj, Goutam Kumar Lahiri,"Valence-State Distribution in the Ruthenium o-Quinonoid Systems [Ru(trpy)(Cl)(L1)]+ and [Ru(trpy)(Cl)(L2)]+ (L1 = o-Iminobenzoquinone, L2 = o-Diiminobenzoquinone; trpy = 2,2 :6 ,2 -Terpyridine)",European Journal of Inorganic Chemistry,314-323

Deepa Janardanan and Raghavan B. Sunoj,"Density Functional Theory Investigations on Sulfur Ylide Promoted Cyclopropanation Reactions: Insights on Mechanism and Diastereoselection Issues",The Journal of Organic Chemistry,Vol. 72, pp. 331-341

Biprajit Sarkar, Srikanta Patra, Jan Fiedler, Raghavan B Sunoj, Deepa Janardanan, Shaikh M Mobin, Mark Niemeyer, Goutam Kumar Lahiri, Wolfgang Kaim,"Theoretical and Experimental Evidence for a New Kind of Spin-Coupled Singlet Species: Isomeric Mixed-Valent Complexes Bridged by a Radical Anion Ligand",Angewandte Chemie International Edition,Vol. 44, pp. 5655-5658

Sanjib Kar, Biprajit Sarkar, Sandeep Ghumaan, Deepa Janardanan, Joris van Slageren,Jan Fiedler,Vedavati G. Puranik, Raghavan B. Sunoj,Wolfgang Kaim, Goutam Kumar Lahiri,"2,5-Dioxido-1,4-benzoquinonediimine (H2L2-), A Hydrogen-Bonding Noninnocent Bridging Ligand Related to Aminated Topaquinone: Different Oxidation State Distributions in Complexes [{(bpy)2Ru}2( -H2L)]n (n=0,+,2+,3+,4+) and [{(acac)2Ru}2( -H2L)]m (m=2-,-,0,+,2+)",Chemistry - A European Journal,Vol. 11, pp. 4901-4911

Group Members

Aiswarya Purushothaman (MCH071604)
Doctoral Fellow (Ph.D.)
Email: [email protected]
Thesis Title: Computational Studies on the Molecular Basis of the Free Radical Scavenging Mechanism of Different Antioxidants

K Shashikala (MCH071609)
Doctoral Fellow (Ph.D.)
Email: [email protected]
Thesis Title: Computational studies on small molecule catalysed reactions in the atmosphere

Aswathi (PCH072103)
Doctoral Fellow (Ph.D.)
Email: [email protected]
Thesis Title: Molecular Level Understanding of Atmospheric Clusters: A Computational Approach

Sharanya J (PCH072102)
Doctoral Fellow (Ph.D.)
Email: [email protected]
Thesis Title: Small molecule bond activation by metal oxo and superoxo complexes

Smrithi S Babu
Post-Graduation
Email:
Thesis Title: ANTIOXIDANT ACTIVITY OF CAFFEIC ACID:A THEORETICAL ELUCIDATION OF THE OXIDATIVE DEGRADATION MECHANISM

Surya N
Post-Graduation
Email:
Thesis Title: THEORETICAL EXPLORATION ON THE ANTIOXIDANT ACTIVITY OF HYDROXYCINNAMIC ACIDS

Saranyadas
Post-Graduation
Email:
Thesis Title: HYDRATION MECHANISM OF METHYLISOPROPENYL KETONE IN THE ATMOSPHERE-A THEORETICAL INVESTIGATION

Kuntal Koley
Post-Graduation
Email:
Thesis Title: Computational Study of Free Radical Scavenging Ability og Honokiol and Magnolol

Jyoti Raj
Post-Graduation
Email:
Thesis Title: Reactions of Criegee Intermediate with Greenhouse Gases

M. Dastagiri
Post-Graduation
Email:
Thesis Title: Reactions of MACR Criegee Intermediate with Hydrogen Donor species-A Theoretical Investigation

Ramya P K
Post-Graduation
Email:
Thesis Title: THEORETICAL STUDY ON MECHANISM OF MORPHOLINE SYNTHESIS THROUGH REGIOSELECTIVE RING OPENING OF EPOXIDES

Aswathi
Post-Graduation
Email:
Thesis Title: COMPUTATIONAL STUDY ON HYDROXY –METHYL METHYL α- LACTONE PRESENT IN THE ATMOSPHERE AND THE CLUSTER FORMATION BY METHYL GLYCERIC ACID

Niha PM
Post-Graduation
Email:
Thesis Title: Degradation Mechanism of Glycolaldehyde in the Atmosphere -A Theoretical Investigation

Jishnu Gopal P
Post-Graduation
Email:
Thesis Title: COMPUTATIONAL STUDY ON ROS SCAVENGING ACTIVITY OF AVENANTHRAMIDES

Archana V
Post-Graduation
Email:
Thesis Title: COMPUTATIONAL STUDY ON MECHANISM OF C-3 ALKOXYMETHYLATION OF INDOLE VIA A CASCADE REACTION PATHWAY

Athira N
Post-Graduation
Email:
Thesis Title: Catalytic Effects on the Decomposition of Malonic acid in the Atmosphere – A Theoretical Investigation

Arya K A
Post-Graduation
Email:
Thesis Title: Tropospheric Reaction of Glycol aldehyde with NH2 Radical: A Theoretical Investigation

Sneha S Kumar
Post-Graduation
Email:
Thesis Title: Fe/Mn SOD and FeSOR Radical Scavenging reactions- A spin state analysis

Teena Ros K S
Post-Graduation
Email:
Thesis Title: Computational Study of on ROS Scavenging Activity of Curcumin and Related Compounds

Reshmi G
Post-Graduation
Email:
Thesis Title: Computational Study on the Antioxidant Activity of Quercetin

Ashna K
Post-Graduation
Email:
Thesis Title: Catalytic Effects on the Decomposition of Formic Acid in the Atmosphere - A Theoretical Investigation

Sruthi T P
Post-Graduation
Email:
Thesis Title: Computational Study on the Decomposition of Criegee Intermediates in the Atmosphere

Rakhi P P
Post-Graduation
Email:
Thesis Title: Experimental and Theoretical Studies on the Antioxidant Activity of Thymoquinone

Achutha A S
Post-Graduation
Email:
Thesis Title: Computational Study on Mechanism of Hydroxyl Radical Scavenging by Melatonin and N-Acetyl Tryptophan

Shashikala K
Post-Graduation
Email:
Thesis Title: Analysis of Heavy Metals in the Hair of Autistic Children Using Atomic Absorption Spectroscopy

Available Positions

None

Research Projects Undertaken

None

Books / Chapters

Chapter(s) - Co-Author, (2010). Challenges and Advances in Computational Chemistry and Physics, Springer Science, Switzerland., 978-90-481-3033-7

Awards & Honours

Awards - Won 1st Prize of Eli Lilly and Company Asia Outstanding Thesis Awards from Indian Institute of Chemistry, Bombay (2010).

Patents

None

Miscellaneous

Membership/Fellowship of other institutions/professionals societies :

Student related co-curricular, extension and field based activities and counseling.

•	Resource person for value added course “In Silico Molecular Design” conducted by Department of Chemistry, Sri Ramakrishna Mission Vidyalaya College of Arts and Science, Coimbatore, Tamil Nadu, India (2021-2022)
•	BoS Member, Department of Chemistry, Central University of Kerala (From 2018) 
•	External examiner for evaluations (MSc course), Kannur University (2019)
•	External expert for SRF interview panel for PhD, Mangalore University (2017)
•	External examiner for MSc Practical Examinations, Mangalore University (2017)

Contribution to corporate sector-management of the department and institution through participation in academic and administration,committees and responsibilities.

•	Department coordinator for PG Chemistry admission 2021
•	Safety officer, Department of Chemistry 2021 – 2022
•	Member of Convocation Ceremony Committee, December 2021
•	Member of Publicity Committee for Inauguration Ceremony of new academic building, April 2018
•	Member of transportation Committee for the first Convocation of University, August 2014
•	Member of anti-ragging committee from department (2014-2015)

Other activities/Responsibilities :

Any other relevant information, if not given above :

Reviewer of Journals:
New Journal of Chemistry (RSC)
Materials Today: Proceedings (Elsevier)
Asian Journal of Organic Chemistry (Wiley)

h-index: 17 (Google Scholar) 
No of Citations: 1361 (Google Scholar)

Contact

Full Name	Dr. Deepa Janardanan
Address	Department of Chemistry (Room No. 213), Sabarmati Building, School of Physical Sciences, Central University of Kerala, Thejaswini Hills Periya
Telphone Number (With STD Code)
PinCode	671325

Expertise Information

Teaching & Research Guidance

CHE 5103 – Symmetry & Group Theory:Post Graduate
Computational Chemistry:Research Guidance
CHE 5204 – Molecular Spectroscopy:Post Graduate
CHE 5192 Organic Laboratory I & CHE 5292 Organic Laboratory II:Post Graduate
CHE 5302 – Organic Spectroscopy and Bioorganic Chemistry:Post Graduate
CHE 5003 – Computational Chemistry:Post Graduate
CHE 5202 – Organic Reactions and Synthesis:Post Graduate
CHE 5102 – Organic Structure, Reactivity and Mechanism:Post Graduate
CHE 5011 – Polymer Chemistry:Post Graduate
CHE 5005 Green Chemistry:Post Graduate
CHE 5301- Organometallic and Bioinorganic Chemistry:Post Graduate

Dr. Deepa Janardanan

25

0

25

11

Dr. Deepa Janardanan

Assistant Professor

Department of Chemistry

Computational Chemistry Research Laboratory at Central University of Kerala

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

Aiswarya Purushothaman (MCH071604)

K Shashikala (MCH071609)

Aswathi (PCH072103)

Sharanya J (PCH072102)

Smrithi S Babu

Surya N

Saranyadas

Kuntal Koley

Jyoti Raj

M. Dastagiri

Ramya P K

Aswathi

Niha PM

Jishnu Gopal P

Archana V

Athira N

Arya K A

Sneha S Kumar

Teena Ros K S

Reshmi G

Ashna K

Sruthi T P

Rakhi P P

Achutha A S

Shashikala K

None

None

None

None

None

Full Name

Address

Telphone Number (With STD Code)

PinCode

Telphone Number
(With STD Code)