Dr. M. THIRUNAVUKKARASU

@veltech.edu.in

Assistant profesor
Vel Tech Rangarajan Dr Sagunthala R&D Institute of Science and Technology

Dr. M. THIRUNAVUKKARASU


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https://researchid.co/thiru2526

RESEARCH, TEACHING, or OTHER INTERESTS

Drug Discovery, Biomaterials, Cancer Research, Pharmacology, Toxicology and Pharmaceutics
31

Scopus Publications

368

Scholar Citations

11

Scholar h-index

13

Scholar i10-index

Scopus Publications

RECENT SCHOLAR PUBLICATIONS

  • Frequency-Dependent First-and Second-Order Hyperpolarizability Response and Chemical Reactivity Analyses of N-(Benzyloxycarbonyloxy) Succinimide: Experimental and Theoretical …
    SMIS Sait, RR Muhamed, R Rajesh, P Muzammil, M Thirunavukkarasu, ...
    Brazilian Journal of Physics 55 (5), 210 , 2025
    2025
  • Pharmacokinetics and molecular-level insights into 5-Methyl-3-(trifluoromethyl)-1H-pyrazole for anticancer action: Spectroscopic profiling, solvent interactions, topological …
    M Thirunavukkarasu, R Monika, S Nithya, M Selvaraj, MA Assiri, ...
    Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 126940 , 2025
    2025
    Citations: 1
  • A theoretical investigation into the impact of solvents (alkanolic and non-alkanolic), structural and spectroscopic properties, donor-acceptor insights, Hirshfeld surface, and …
    AR Kumar, S Selvaraj, AS Vickram, M Thirunavukkarasu, MS Samdani, ...
    Journal of Molecular Structure 1323, 140708 , 2025
    2025
    Citations: 6
  • Exploring the potential of diosgenin as a promising antitumor agent through comprehensive spectroscopic characterization, solvent–solute interactions, topological properties …
    AR Kumar, S Selvaraj, AS Vickram, GPS Mol, S Awasthi, ...
    Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 327, 125349 , 2025
    2025
    Citations: 33
  • Experimental and theoretical investigations of prifinium bromide: structural insights, spectroscopic features, topological aspects, and biological properties
    S Selvaraj, AR Kumar, AS Vickram, GPS Mol, M Thirunavukkarasu, ...
    Int. J. Appl. Sci. Eng. 22 (1), 1-26 , 2025
    2025
    Citations: 4
  • Synthesis, GC-MS, spectroscopic, chemical absorption nature in various solvent, chemical reactivity, topology analyses and molecular docking evaluation of 2 (4H)-Benzofuranone …
    L Bhuvaneswari, P Rajesh, E Dhanalakshmi, P Muzammil, P Kandan, ...
    Journal of the Indian Chemical Society 102 (1), 101518 , 2025
    2025
    Citations: 1
  • Application of computational techniques on non-covalent interactions, H-bond nature of monomeric and dimeric form of crystal structures, and topological insights of glycine …
    J Tracy, S Gnanam, M Thirunavukkarasu, CE Jeyanthi, S Muthu, ...
    Journal of the Indian Chemical Society 101 (11), 101374 , 2024
    2024
    Citations: 1
  • In vitro cytotoxicity activity (MTT assay), experimental spectral investigations, quantum computational, solvents performance, and biological evaluation on N-tert …
    D Benny, JC Prasana, M Thirunavukkarasu, JM Khaled, S Muthu
    Journal of the Indian Chemical Society 101 (11), 101366 , 2024
    2024
    Citations: 4
  • Investigation on structural, morphological, vibrational, magnetic, linear and nonlinear optical properties of Zn 2+ -substituted NiAl 2 O 4 nanoparticles
    S Dhanabalan, RT Karunakaran, S Nithya, S Yuvaraj, ...
    Journal of Materials Science: Materials in Electronics 35 (19), 1370 , 2024
    2024
    Citations: 2
  • Molecular structure, electronic, topology and non-covalent interaction of 4-(Bis (2-chloroethyl) amino)-L-phenylalanine-Anti-blood cancer activity
    KP Begaum, T Prabhu, M Thirunavukkarasu, P Sangeetha, S Javed, ...
    Chemical Physics Impact 7, 100272 , 2023
    2023
    Citations: 7
  • Quantum Computational, Molecular structure interaction, Bonding, Spectral and Hiershfeld surface analysis of-2-deoxy-2-[[(methylnitrosoamino) carbonyl] amino]-D-glucose-Anti …
    K Vedhapriya, G Balaji, S Sakthivel, S Javed, M Thirunavukkarasu, ...
    Chemical Physics Impact 7, 100262 , 2023
    2023
    Citations: 8
  • Structural and vibrational characterizations, DFT calculations, second harmonic generation, molecular docking studies on L–argininium 3, 3-dimethylacrylate
    N Kanagathara, MK Marchewka, M Thirunavukkarasu, S Selvaraj, ...
    Materials Chemistry and Physics 307, 128166 , 2023
    2023
    Citations: 11
  • Solvation effects, reactivity studies and molecular dynamics of two phosphonic acids–theoretical investigation
    JS Al-Otaibi, Y Sheena Mary, Y Shyma Mary, S Soman, ...
    Polycyclic Aromatic Compounds 43 (8), 6804-6818 , 2023
    2023
    Citations: 11
  • Structural elucidation, solvent (polar and non-polar) effect on electronic characterization, non-covalent charge interaction nature, topology and pharmacological studies on NLO …
    N Kanagathara, M Thirunavukkarasu, S Selvaraj, AR Kumar, ...
    Journal of Molecular Liquids 385, 122315 , 2023
    2023
    Citations: 19
  • Solute-solvent interactions, electrostatic & covalent surface analysis, and pharmacokinetic studies via in-silico simulation on diethyl 3-hydroxyglutarate: Anti …
    M Lawrence, P Rajesh, M Thirunavukkarasu, S Muthu
    Journal of Molecular Liquids 382, 121940 , 2023
    2023
    Citations: 10
  • Molecular level solvent interaction (microscopic), electronic, covalent assembly (RDG, AIM & ELF), ADMET prediction and anti-cancer activity of 1-(4-Fluorophenyl)-1-propanone …
    M Thirunavukkarasu, P Prabakaran, A Saral, NS Alharbi, S Kadaikunnan, ...
    Journal of Molecular Liquids 380, 121714 , 2023
    2023
    Citations: 22
  • Molecular structure, spectral, computational, IEFPCM investigation, and topological study on the biologically potent; cardiotonic drug 2-chloroquinolin-3-amine with structural …
    A Saral, R Shahidha, M Thirunavukkarasu, S Muthu
    Chemical Physics Impact 6, 100193 , 2023
    2023
    Citations: 25
  • Conformational, reactivity analysis, wavefunction-based properties, molecular docking and simulations of a benzamide derivative with potential antitumor activity-DFT and MD …
    JS Al-Otaibi, YS Mary, YS Mary, M Thirunavukkarasu, R Trivedi, ...
    Polycyclic Aromatic Compounds 43 (3), 2015-2031 , 2023
    2023
    Citations: 7
  • Covalent interaction, solvent effects, electrochemical, and spectroscopic characterization of novel (4Z)-4-{2-[amino (hydroxy) methyl] hydrazinylidene}-2, 6-di (furan-2-yl)-3 …
    N Sheeja, G Baskar, M Thirunavukkarasu, S Muthu
    Journal of Molecular Liquids 374, 121272 , 2023
    2023
    Citations: 9
  • Effect of green solvents, molecular structure and topological studies on 4-amino-1-β-d-ribofuranosyl-1, 3, 5 triazin-2 (1H)-one-anti-blood cancer agent
    K Vedhapriya, G Balaji, B Dhiyaneshwari, A Irfan, M Thirunavukkarasu, ...
    Journal of the Indian Chemical Society 100 (2), 100912 , 2023
    2023
    Citations: 9

MOST CITED SCHOLAR PUBLICATIONS

  • Computational spectroscopic investigations on structural validation with IR and Raman experimental evidence, projection of ultraviolet-visible excitations, natural bond orbital …
    M Thirunavukkarasu, G Balaji, S Muthu, BR Raajaraman, P Ramesh
    Chemical Data Collections 31, 100622 , 2021
    2021
    Citations: 71
  • Exploring the potential of diosgenin as a promising antitumor agent through comprehensive spectroscopic characterization, solvent–solute interactions, topological properties …
    AR Kumar, S Selvaraj, AS Vickram, GPS Mol, S Awasthi, ...
    Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 327, 125349 , 2025
    2025
    Citations: 33
  • Molecular structure, spectral, computational, IEFPCM investigation, and topological study on the biologically potent; cardiotonic drug 2-chloroquinolin-3-amine with structural …
    A Saral, R Shahidha, M Thirunavukkarasu, S Muthu
    Chemical Physics Impact 6, 100193 , 2023
    2023
    Citations: 25
  • Spectral characterization, solvation effects on topological aspects, and biological attributes of Fmoc-L-glutamic acid 5‑tert‑butyl ester: An effective reagent in anticancer …
    M Thirunavukkarasu, G Balaji, P Prabakaran, SJ Basha, A Irfan, SS Javed, ...
    Journal of Molecular Structure 1269, 133793 , 2022
    2022
    Citations: 25
  • Theoretical conformations studies on 2-Acetyl-gamma-butyrolactone structure and stability in aqueous phase and the solvation effects on electronic properties by quantum …
    M Thirunavukkarasu, G Balaji, S Muthu, S Sakthivel, P Prabakaran, A Irfan
    Computational and Theoretical Chemistry 1208, 113534 , 2022
    2022
    Citations: 23
  • Molecular level solvent interaction (microscopic), electronic, covalent assembly (RDG, AIM & ELF), ADMET prediction and anti-cancer activity of 1-(4-Fluorophenyl)-1-propanone …
    M Thirunavukkarasu, P Prabakaran, A Saral, NS Alharbi, S Kadaikunnan, ...
    Journal of Molecular Liquids 380, 121714 , 2023
    2023
    Citations: 22
  • Computational investigation, effects of polar and non-polar solvents on optimized structure with topological parameters (ELF, LOL, AIM, and RDG) of three glycine derivative …
    T Manickavelu, B Govindrajan, M Sambantham, P Panneerselvam, A Irfan
    Structural Chemistry 33 (4), 1295-1319 , 2022
    2022
    Citations: 22
  • Structural elucidation, solvent (polar and non-polar) effect on electronic characterization, non-covalent charge interaction nature, topology and pharmacological studies on NLO …
    N Kanagathara, M Thirunavukkarasu, S Selvaraj, AR Kumar, ...
    Journal of Molecular Liquids 385, 122315 , 2023
    2023
    Citations: 19
  • DFT investigations on conformational analysis, solvation effects, reactivity studies, chemical descriptors and docking of two anti‐cancerous drugs, Lenvatinib and Regorafenib
    JS Al‐Otaibi, Z Ullah, YS Mary, YS Mary, S Soman, M Thirunavukkarasu, ...
    Vietnam Journal of Chemistry 60 (5), 636-652 , 2022
    2022
    Citations: 17
  • Structural and vibrational characterizations, DFT calculations, second harmonic generation, molecular docking studies on L–argininium 3, 3-dimethylacrylate
    N Kanagathara, MK Marchewka, M Thirunavukkarasu, S Selvaraj, ...
    Materials Chemistry and Physics 307, 128166 , 2023
    2023
    Citations: 11
  • Solvation effects, reactivity studies and molecular dynamics of two phosphonic acids–theoretical investigation
    JS Al-Otaibi, Y Sheena Mary, Y Shyma Mary, S Soman, ...
    Polycyclic Aromatic Compounds 43 (8), 6804-6818 , 2023
    2023
    Citations: 11
  • Experimental spectroscopic investigations, solute-solvent interactions, topological analysis and biological evaluations of N-(9-Fluorenylmethoxycarbonyloxy) succinimide: An …
    M Thirunavukkarasu, G Balaji, D Shanthi, P Prabakaran, A Irfan, S Muthu
    Journal of Molecular Liquids 362, 119756 , 2022
    2022
    Citations: 11
  • Solute-solvent interactions, electrostatic & covalent surface analysis, and pharmacokinetic studies via in-silico simulation on diethyl 3-hydroxyglutarate: Anti …
    M Lawrence, P Rajesh, M Thirunavukkarasu, S Muthu
    Journal of Molecular Liquids 382, 121940 , 2023
    2023
    Citations: 10
  • Covalent interaction, solvent effects, electrochemical, and spectroscopic characterization of novel (4Z)-4-{2-[amino (hydroxy) methyl] hydrazinylidene}-2, 6-di (furan-2-yl)-3 …
    N Sheeja, G Baskar, M Thirunavukkarasu, S Muthu
    Journal of Molecular Liquids 374, 121272 , 2023
    2023
    Citations: 9
  • Effect of green solvents, molecular structure and topological studies on 4-amino-1-β-d-ribofuranosyl-1, 3, 5 triazin-2 (1H)-one-anti-blood cancer agent
    K Vedhapriya, G Balaji, B Dhiyaneshwari, A Irfan, M Thirunavukkarasu, ...
    Journal of the Indian Chemical Society 100 (2), 100912 , 2023
    2023
    Citations: 9
  • Quantum Computational, Molecular structure interaction, Bonding, Spectral and Hiershfeld surface analysis of-2-deoxy-2-[[(methylnitrosoamino) carbonyl] amino]-D-glucose-Anti …
    K Vedhapriya, G Balaji, S Sakthivel, S Javed, M Thirunavukkarasu, ...
    Chemical Physics Impact 7, 100262 , 2023
    2023
    Citations: 8
  • Investigations into the electronic properties of lorlatinib, an anti‐cancerous drug using DFT, wavefunction analysis and MD simulations
    JS Al‐Otaibi, YS Mary, YS Mary, M Thirunavukkarasu
    Vietnam Journal of Chemistry 60 (3), 307-316 , 2022
    2022
    Citations: 8
  • Molecular structure, electronic, topology and non-covalent interaction of 4-(Bis (2-chloroethyl) amino)-L-phenylalanine-Anti-blood cancer activity
    KP Begaum, T Prabhu, M Thirunavukkarasu, P Sangeetha, S Javed, ...
    Chemical Physics Impact 7, 100272 , 2023
    2023
    Citations: 7
  • Conformational, reactivity analysis, wavefunction-based properties, molecular docking and simulations of a benzamide derivative with potential antitumor activity-DFT and MD …
    JS Al-Otaibi, YS Mary, YS Mary, M Thirunavukkarasu, R Trivedi, ...
    Polycyclic Aromatic Compounds 43 (3), 2015-2031 , 2023
    2023
    Citations: 7
  • A theoretical investigation into the impact of solvents (alkanolic and non-alkanolic), structural and spectroscopic properties, donor-acceptor insights, Hirshfeld surface, and …
    AR Kumar, S Selvaraj, AS Vickram, M Thirunavukkarasu, MS Samdani, ...
    Journal of Molecular Structure 1323, 140708 , 2025
    2025
    Citations: 6