Dr. M. THIRUNAVUKKARASU

Scopus Publications

Pharmacokinetics and molecular-level insights into 5-Methyl-3-(trifluoromethyl)-1H-pyrazole for anticancer action: Spectroscopic profiling, solvent interactions, topological analysis and ADME–QSAR predictions
M. Thirunavukkarasu, R. Monika, S. Nithya, Manickam Selvaraj, Mohammed A. Assiri, P. Prabakaran, S. Selvaraj, D. Thirumurugan
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, 2026
Frequency-Dependent First- and Second-Order Hyperpolarizability Response and Chemical Reactivity Analyses of N-(Benzyloxycarbonyloxy) Succinimide: Experimental and Theoretical Investigations
S. Mohamed Ibrahim Sulaiman Sait, R. Raj Muhamed, R. Rajesh, P. Muzammil, M. Thirunavukkarasu, P. Rajesh, K. Dhanalakshmi, P. Ramesh, M. Raja
Brazilian Journal of Physics, 2025
Anticancer potential of Thalassia hemprichii bioactive compounds against breast cancer with insights from molecular docking and network pharmacology
Balaji Thirupathi, Pavan Kumar Dara, Thirunavukkarasu Manickavelu, Saranya Vinayagam, Saravanan Rajendran, Thanigaivel Sundaram, Thirumurugan Durairaj
Food Bioscience, 2025
A theoretical investigation into the impact of solvents (alkanolic and non-alkanolic), structural and spectroscopic properties, donor-acceptor insights, Hirshfeld surface, and molecular docking of the anti-tumor compound (2E)-3-[4-(dimethylamino)phenyl]-1-(3-nitrophenyl)prop‑2-en-1-one
A. Ram Kumar, S. Selvaraj, A.S. Vickram, M. Thirunavukkarasu, Mohammad Shahzad Samdani, Priya SD, Ranjith Balu
Journal of Molecular Structure, 2025
• Theoretical spectroscopic properties of DMAPNP were analyzed. • Electronic properties and MEP in alkanolic/non-alkanolic solvents were studied. • NBO, Mulliken, and MEP confirmed the reactive sites of DMAPNP. • Hirshfeld analysis and 2D fingerprint plots revealed intermolecular interactions. • Molecular docking confirmed the anti-tumor potential of DMAPNP. In this study, computational methods were employed to analyze the molecular structure of (2E)-3-[4-(Dimethylamino)phenyl]-1-(3-nitrophenyl)prop-2-en-1-one (DMAPNP), investigating its structural and spectroscopic properties along with its biological activity. In particular, the Frontier Molecular Orbital (FMO) and Molecular Electrostatic Potential (MEP) surfaces in alkanolic solvents (ethanediol, ethanol, and methanol) and non-alkanolic solvents (DMSO, toluene, and water) were generated to analyze the solvent-solute interactions. The H → L transition shows low oscillator strengths (0.0002 in toluene to 0.0013 in ethanediol, DMSO, and water), indicating limited significance in the absorption spectrum. In contrast, the H → L +1 transition has much higher oscillator strengths, around 0.9412 for ethanediol and 0.9385 for DMSO and toluene, suggesting a greater likelihood of absorption at these wavelengths. The simulated vibrational wavenumbers revealed the presence of CH, NO 2 , CN, CC, CH 3 , and C=O groups in DMAPNP. The calculated chemical shifts confirmed the molecular structure of DMAPNP and aligned with standard values. In Hirshfeld surface analysis, the crystal packing of DMAPNP was primarily stabilized by H…H interactions, contributing 41.3%, followed by O…H / H…O interactions at 30.9%. In Natural Bond Orbital (NBO) analysis, the interaction between C 20 -H 38 and C 15 -H 33 shows a stabilization energy of 1102.89 kJ/mol, highlighting σ-σ* transitions. In contrast, the C 12 -C 16 and C 15 -H 33 interactions exhibit a stabilization energy of 2542.16 kJ/mol, indicating substantial π-σ* contributions. In the Mulliken charge distribution, the carbon atoms C 18 (-1.33704e) and C 13 (1.776064e), located in the para and meta positions concerning the nitro group (NO 2 ), exhibit the highest positive and negative potentials, respectively. Molecular docking assessed DMAPNP as a potential anti-tumor agent by inhibiting the key regulatory enzyme fructose-2,6-bisphosphatase, with a binding energy of -8.13 kcal/mol.
Exploring the potential of diosgenin as a promising antitumor agent through comprehensive spectroscopic characterization, solvent–solute interactions, topological properties, Hirshfeld surface, and molecular docking interactions with 2NZT and 2I1V proteins
A. Ram Kumar, S. Selvaraj, A.S. Vickram, G.P. Sheeja Mol, Shikha Awasthi, M. Thirunavukkarasu, Manickam Selvaraj, Sanjay Basumatary
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, 2025
Experimental and theoretical investigations of prifinium bromide: structural insights, spectroscopic features, topological aspects, and biological properties
S. Selvaraj, A. Ram Kumar, A. S. Vickram, G. P. Sheeja Mol, M. Thirunavukkarasu, Mohanraj Kumar
International Journal of Applied Science and Engineering, 2025
Prifinium bromide (PB) was analyzed by experimentally and theoretically. The N3-C7 and C6-C7 bonds exceeded standard values due to hyperconjugation, and steric strain. A potential energy surface scan examined dihedral angles ϕ₁ (N3-C22-C23-H51) and ϕ₂ (C7-N3-C22-C23) to assess conformational stability. Vibrational spectra identified key stretching and deformation modes for C-N, C-H, C-C, CH₂, and CH₃ groups. Carbon and proton chemical shifts confirmed the molecular structure with strong correlation between experimental and theoretical values. Theoretical electronic spectra revealed six transitions (482–382 nm), with the most intense absorption at 473 nm (f = 0.0160) corresponding to the H-2 → L (99%) transition, along with the frontier molecular orbital (FMO) energy gap was 3.0501 eV. The most significant stabilization occurs during the π-π* transition from π(C20-C21) to π*(C16-C17) with an energy of 20.75 kJ/mol, while the quaternary nitrogen (-0.38751 e) accumulates electron density, and the bromine(-0.81746 e) exhibits strong electronegativity and electron withdrawing effects. PB did not meet Muegge’s rule, and its bioavailability score of 0.55 indicates moderate oral absorption, though poor solubility and low GI absorption may limit systemic exposure. Topological analyses were performed to highlight localized, delocalized, and weak interactions of PB. Molecular docking confirmed PB's anticholinergic potential, showing a binding affinity of -8.6 kcal/mol with the 5ZKC M2 muscarinic receptor.
Synthesis, characterization, chemical reactivity, optical, and biological investigations of (E)-1-phenyl-3-(p-tolyl)prop-2-en-1-one
Mohamed Ibrahim Sulaiman Sait Shahul Hameed, Raj Muhamed Rahiman Sahib, Kumaran Subramanian, Muzammil Pookutti, Thirunavukkarasu Manickavelu, Naveen Kosar, Rajesh Punniyamoorthy, Chakkaravarthy Perumal, Dhanalakshmi Karuppaiyan, Raja Murugesan
Structural Chemistry, 2025
Synthesis, GC-MS, spectroscopic, chemical absorption nature in various solvent, chemical reactivity, topology analyses and molecular docking evaluation of 2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl-, (R): A first principle study
L. Bhuvaneswari, P. Rajesh, E. Dhanalakshmi, P. Muzammil, P. Kandan, Abdullah N. Alodhayb, Muthumareeswaran Muthuramamoorthy, Mahmoud Al-Gawati, M. Thirunavukkarasu, M. Raja
Journal of the Indian Chemical Society, 2025
In vitro cytotoxicity activity (MTT assay), experimental spectral investigations, quantum computational, solvents performance, and biological evaluation on N-tert-Butoxycarbonylimidazole
Dona Benny, Johanan Christian Prasana, M. Thirunavukkarasu, Jamal M. Khaled, S. Muthu
Journal of the Indian Chemical Society, 2024
Application of computational techniques on non-covalent interactions, H-bond nature of monomeric and dimeric form of crystal structures, and topological insights of glycine glutaric acid
J. Tracy, S. Gnanam, M. Thirunavukkarasu, C. Esther Jeyanthi, S. Muthu, J. Gajendiran, G. Thennarasu, R. Siddheswaran, P. Prabakaran, Jamal M. Khaled
Journal of the Indian Chemical Society, 2024
Investigation on structural, morphological, vibrational, magnetic, linear and nonlinear optical properties of Zn2+-substituted NiAl2O4 nanoparticles
S. Dhanabalan, R. T. Karunakaran, S. Nithya, S. Yuvaraj, M. Thirunavukkarasu
Journal of Materials Science Materials in Electronics, 2024
Quantum Computational, Molecular structure interaction, Bonding, Spectral and Hiershfeld surface analysis of -2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-D-glucose-Anti-Hematologic cancer agent.
K. Vedhapriya, G. Balaji, S. Sakthivel, Saleem Javed, M. Thirunavukkarasu, S. Muthu
Chemical Physics Impact, 2023
Molecular structure, electronic, topology and non-covalent interaction of 4-(Bis(2-chloroethyl)amino)-L-phenylalanine- Anti-blood cancer activity
K. Parveen Begaum, T. Prabhu, M. Thirunavukkarasu, P. Sangeetha, Saleem Javed, Jamal M. Khaled, Ghulam Abbas, S. Muthu
Chemical Physics Impact, 2023
Structural and vibrational characterizations, DFT calculations, second harmonic generation, molecular docking studies on L–argininium 3,3-dimethylacrylate
N. Kanagathara, M.K. Marchewka, M. Thirunavukkarasu, S. Selvaraj, Jan Janczak, An-Ya Lo
Materials Chemistry and Physics, 2023
Structural elucidation, solvent (polar and non-polar) effect on electronic characterization, non-covalent charge interaction nature, topology and pharmacological studies on NLO active L-argininium methanesufonate
N. Kanagathara, M. Thirunavukkarasu, S. Selvaraj, A. Ram Kumar, M.K. Marchewka, Jan Janczak
Journal of Molecular Liquids, 2023
Solute-solvent interactions, electrostatic & covalent surface analysis, and pharmacokinetic studies via in-silico simulation on diethyl 3-hydroxyglutarate: Anti-hypercholesterolemia activity
M. Lawrence, P. Rajesh, M. Thirunavukkarasu, S. Muthu
Journal of Molecular Liquids, 2023
Molecular level solvent interaction (microscopic), electronic, covalent assembly (RDG, AIM & ELF), ADMET prediction and anti-cancer activity of 1-(4-Fluorophenyl)-1-propanone): Cytotoxic agent
M. Thirunavukkarasu, P. Prabakaran, A. Saral, Naiyf S. Alharbi, Shine Kadaikunnan, Aleksandr S. Kazachenko, S. Muthu
Journal of Molecular Liquids, 2023
Molecular structure, spectral, computational, IEFPCM investigation, and topological study on the biologically potent; cardiotonic drug 2-chloroquinolin-3-amine with structural optimization
A. Saral, R. Shahidha, M. Thirunavukkarasu, S. Muthu
Chemical Physics Impact, 2023
Covalent interaction, solvent effects, electrochemical, and spectroscopic characterization of novel (4Z)-4-{2-[amino(hydroxy)methyl]hydrazinylidene}-2,6-di(furan-2-yl)-3-methylpiperidin-1-ol derivative- anti-microbial activity study
N. Sheeja, G. Baskar, M. Thirunavukkarasu, S. Muthu
Journal of Molecular Liquids, 2023
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, Ahmad Irfan, M. Thirunavukkarasu, S. Kaleeswaran, Safia Obairdur Rab, S. Muthu
Journal of the Indian Chemical Society, 2023
Solvation Effects, Reactivity Studies and Molecular Dynamics of Two Phosphonic Acids–Theoretical Investigation
Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Sreejit Soman, M. Thirunavukkarasu
Polycyclic Aromatic Compounds, 2023
Conformational, Reactivity Analysis, Wavefunction-Based Properties, Molecular Docking and Simulations of a Benzamide Derivative with Potential Antitumor Activity-DFT and MD Simulations
Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, M. Thirunavukkarasu, Ravi Trivedi, Brahmananda Chakraborty
Polycyclic Aromatic Compounds, 2023
Spectral characterization, solvation effects on topological aspects, and biological attributes of Fmoc-L-glutamic acid 5‑tert‑butyl ester: An effective reagent in anticancer evaluations
M. Thirunavukkarasu, G. Balaji, P. Prabakaran, Shaik Jaheer Basha, Ahmad Irfan, S Saleem Javed, S. Muthu
Journal of Molecular Structure, 2022
DFT investigations on conformational analysis, solvation effects, reactivity studies, chemical descriptors and docking of two anti-cancerous drugs, Lenvatinib and Regorafenib
Jamelah S. Al‐Otaibi, Zakir Ullah, Y. Sheena Mary, Y. Sheena Mary, Sreejit Soman, et al.
Vietnam Journal of Chemistry, 2022
Experimental spectroscopic investigations, solute-solvent interactions, topological analysis and biological evaluations of N-(9-Fluorenylmethoxycarbonyloxy)succinimide: An effective agent in anti-breast cancer activity
M. Thirunavukkarasu, G. Balaji, D. Shanthi, P. Prabakaran, Ahmad Irfan, S. Muthu
Journal of Molecular Liquids, 2022
Computational investigation, effects of polar and non-polar solvents on optimized structure with topological parameters (ELF, LOL, AIM, and RDG) of three glycine derivative compounds
Thirunavukkarasu Manickavelu, Balaji Govindrajan, Muthu Sambantham, Prabakaran Panneerselvam, Ahmad Irfan
Structural Chemistry, 2022
Investigations into the electronic properties of lorlatinib, an anti-cancerous drug using DFT, wavefunction analysis and MD simulations
Jamelah S. Al‐Otaibi, Y. Sheena Mary, Y. Sheena Mary, Y. Sheena Mary, Y. Sheena Mary, et al.
Vietnam Journal of Chemistry, 2022
Theoretical conformations studies on 2-Acetyl-gamma-butyrolactone structure and stability in aqueous phase and the solvation effects on electronic properties by quantum computational methods
M. Thirunavukkarasu, G. Balaji, S. Muthu, S. Sakthivel, P. Prabakaran, Ahmad Irfan
Computational and Theoretical Chemistry, 2022
Computational spectroscopic investigations on structural validation with IR and Raman experimental evidence, projection of ultraviolet-visible excitations, natural bond orbital interpretations, and molecular docking studies under the biological investigation on N-Benzyloxycarbonyl-L-Aspartic acid 1-Benzyl ester
M. Thirunavukkarasu, G. Balaji, S. Muthu, B R. Raajaraman, P. Ramesh
Chemical Data Collections, 2021
Ultrasonic studies on non-aqueous solutions of toluene in carbon tetra chloride
International Journal of Chemtech Research, 2012
Biological effect of melamine and its derivative contaminated food products
Journal of Chemical and Pharmaceutical Research, 2011

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

Dr. M. THIRUNAVUKKARASU

RESEARCH, TEACHING, or OTHER INTERESTS

Scopus Publications

RECENT SCHOLAR PUBLICATIONS

MOST CITED SCHOLAR PUBLICATIONS