Experimental and Theoretical Investigation of 6-Nitropiperonal Through Structural, Electronic, and Biological Perspectives S. Lalitha, N. Karthik, S. Sumathi, G. Srinivasagan, Abdelatif Messaoudi, et al. Chemistryselect, 2026 This study explores the structural, electronic, and biological properties of 6‐nitropiperonal (6NP), a nitro‐substituted derivative of piperonal with potential biomedical relevance. The crystalline nature of 6NP was confirmed by powder x‐ray diffraction (PXRD), while FT‐IR and FT‐Raman analyses provided detailed vibrational insights. UV–vis spectroscopy revealed absorption bands at 325.3 and 408.7 nm, attributed to π–π* and n–π* transitions. Density functional theory (DFT) calculations at the B3LYP/6‐311++G(d,p) level yielded optimized geometry and a HOMO–LUMO gap of 3.92 eV, indicating moderate electronic stability and potential for controlled charge‐transfer interactions. Reactivity analyses using molecular electrostatic potential (MEP), natural bond orbital (NBO), and Fukui functions identified clear electrophilic and nucleophilic regions within the molecule. ADMET predictions suggested favorable oral bioavailability and low toxicity, supporting its drug‐likeness profile. Molecular docking against the antibacterial target protein (1JIJ) showed a binding affinity of −6.6 kcal/mol, further supported by 100 ns molecular dynamics simulations confirming stable ligand–protein interactions. Experimental assays demonstrated notable antioxidant activity (DPPH IC50 = 39.04 µg/mL), along with moderate antibacterial activity against Staphylococcus aureus and Escherichia coli, as well as antifungal activity against Candida albicans and Aspergillus flavus. These findings establish a clear structure–property–activity relationship and highlight 6NP as a promising bioactive candidate.
SPECTROSCOPIC ANALYSIS, DFT CALCULATIONS, HIRSHFELD SURFACE AND MOLECULAR DOCKING STUDIES OF 5-CHLORO-1-PHENYL-1H-TETRAZOLE: A POTENTIAL ANTI-BREAST CANCER AGENT J. Senthil Kumar, N. Siva Jyothi, S. Sumathi, N. Karthik, S. Jeyavijayan Ukrainian Journal of Physics, 2026 This study presents a comprehensive theoretical and spectroscopic investigation of 5-chloro-1-phenyl-1H-tetrazole (5CPT). The compound was characterized using FT-IR, FT-Raman, X-ray diffraction (XRD), and UV-visible spectroscopy. Quantum chemical calculations were performed at the DFT/B3LYP/6-311++G(d,p) level to support and interpret the experimental findings. The simulated XRD pattern was compared with the experimental data for structural validation. Vibrational frequencies derived from FT-IR and FT-Raman spectra were calculated at the same theoretical level and showed good agreement with the experimental results. Mulliken population analysis and molecular electrostatic potential (MEP) mapping were employed to analyze the electronic distribution and identify reactive sites within the molecule. UV-visible absorption maxima (λ) were determined through both experimental measurements and timedependent DFT (TD-DFT) calculations. Analysis of Hirshfeld surfaces and fingerprints revealed information about interactions within and between molecules. Furthermore, molecular docking studies against breast cancer-related target proteins revealed binding affinities in the range of –7.0 to –6.6 kcal/mol. ADMET predictions indicated favorable pharmacokinetic and toxicity profiles. Collectively, the docking and ADMET results suggest that 5CPT may serve as a promising candidate for anti-breast cancer drug development.
Spectroscopic, Quantum Chemical, Docking, and Simulation Studies of a Benzothiazole-Based Derivative With Anti-Breast Cancer Potential N. Siva Jyothi, J. Senthil Kumar, Abdelatif Messaoudi, S. Sumathi, N. Karthik, et al. Chemistry and Biodiversity, 2026 This work presents an integrated spectroscopic and theoretical investigation of 2‐(benzothiazolylthio)acetic acid (BTA). Experimental characterization was performed using FT‐IR, FT‐Raman, XRD, and UV–Vis techniques, while quantum chemical studies were carried out at the DFT/B3LYP/6‐311++G(d,p) level. The simulated XRD pattern and calculated vibrational frequencies agreed well with the experimental results, validating the molecular structure. Electronic features were explored using MEP mapping and Mulliken population analysis, which revealed charge distributions and reactive regions. UV–Vis absorption bands were examined experimentally and reproduced using TD‐DFT. NBO analysis identified intramolecular interactions supporting the molecule's bioactive potential. Hirshfeld surface analysis and fingerprint plots provided further insight into intra‐ and intermolecular contacts, while topological descriptors, including ELF, LOL, and RDG clarified bonding characteristics. Molecular docking studies against breast cancer‐related proteins revealed binding affinities ranging from −6.9 to −6.6 kcal/mol. Molecular dynamics simulations demonstrated stable ligand–protein complexes, and ADMET predictions indicated favorable pharmacokinetic and toxicity profiles. The cytotoxicity of BTA was evaluated using the MCF‐7 breast cancer cell line, yielding an IC 50 value of 14.15 µg/mL, which indicates favorable anticancer activity. Taken together, the combined spectroscopic, computational, docking, dynamics, and pharmacological findings highlight BTA as a promising anti‐breast cancer candidate, showing comparable potential to the standard drug anastrozole.
Integrated spectroscopic, DFT, molecular docking, and dynamics analysis of 3-(1,3-benzodioxol-5-yl)-1-phenyl-2-propen-1-one as an AChE inhibitor S Sumathi, N Karthik, S Jeyavijayan, S Lalitha, Palani Murugan Main Group Chemistry, 2026 The molecular structure of 3-(1,3-benzodioxol-5-yl)-1-phenyl-2-propen-1-one (3BPO), a flavonoid derivative with potential neuroprotective properties against Alzheimer's disease (AD), was comprehensively investigated using XRD, FT-IR, FT-Raman, and UV–Vis spectroscopy, complemented by DFT calculations at the B3LYP/6-311++G(d,p) level. The computed HOMO–LUMO energy gap 3.65 eV in the gas phase and 3.45 eV in DMSO suggests a balance between electronic stability and chemical reactivity. Molecular electrostatic potential (MEP) mapping, Mulliken charge analysis, and topological descriptors, including ELF, LOL, and RDG, provided detailed insights into electron distribution patterns and intramolecular interactions. Hirshfeld surface and fingerprint analyses further clarified the contributions of intra- and intermolecular contacts to the crystal packing. Molecular docking studies against six AChE targets revealed strong binding affinities, with the highest interaction energy of 10.4 kcal mol −1 . Key hydrogen-bonding and π–π stacking interactions supported the stable ligand–protein complexes, indicating a binding efficiency comparable to that of the standard drug donepezil.Subsequent 100 ns molecular dynamics simulations confirmed the stability of the 3BPO-AChE complexes, as evidenced by favourable RMSD, RMSF, radius of gyration, and SASA trends. ADMET and SwissADME predictions further indicated excellent drug-likeness, efficient blood-brain barrier penetration, and an improved safety profile compared to donepezil. Collectively, these results position 3BPO as a promising multi-target lead candidate for further development in Alzheimer's disease therapeutics.
Spectroscopic Characterization, DFT Studies, Molecular Docking and Cytotoxic Evaluation of 2-(2-Bromophenyl)-1H-Benzimidazole: A Potent Anti-Breast Cancer Agent V. S. Kunjumol, S. Sumathi, N. Karthik, S. Jeyavijayan International Journal of Quantum Chemistry, 2025 The molecular properties of 2‐(2‐Bromophenyl)‐1H‐benzimidazole (BPBZ) were calculated using the DFT‐Becke‐3‐Lee‐Yang‐Parr functional and 6‐311++G(d,p) basis set. The assigned vibrational wave numbers, the observed FT‐IR and FT‐Raman spectra accord fairly well. Frontier molecular orbitals and Mulliken charges were used to examine the energy gap and charge transfer interaction of the molecule. The total, partial density of states (TDOS and PDOS) and overlap population density of states (OPDOS) spectra have been computed. Using natural bond orbital analysis (NBO), the intramolecular stabilization interactions of the molecule have been evaluated. The electrophilic and nucleophilic reactivity sites were examined by the molecular electrostatic potential surface and the Fukui function. We have established whether a chemical is suitable to be a drug by using molecular docking with estrogen sulfotransferase receptor (binding energy of −8.5 kcal/mol) and ADMET prediction. The molecule's cytotoxicity (IC 50 = 15.17 μg/mL with MCF‐7 breast cancer cell line) and antibacterial properties have been done.
Experimental and Theoretical Investigation of 6‐Nitropiperonal Through Structural, Electronic, and Biological Perspectives S Lalitha, N Karthik, S Sumathi, G Srinivasagan, A Messaoudi, ... ChemistrySelect 11 (15), e73247 , 2026 2026
Spectroscopic Analysis, DFT Calculations, Hirshfeld Surface and Molecular Docking Studies of 5-Chloro-1-Phenyl-1h-Tetrazole: a Potential Anti-Breast Cancer Agent JS Kumar, NS Jyothi, S Sumathi, N Karthik, S Jeyavijayan Ukrainian Journal of Physics 71 (3), 221-221 , 2026 2026
Comprehensive Experimental and Computational Characterization of N-Chlorophthalimide: Structural Insights, Cancer-Protein Docking, and Cytotoxicity N Karthik, S Sumathi, S Jeyavijayan Chemistry Africa 9 (2), 75 , 2026 2026
Spectroscopic, Quantum Chemical, Docking, and Simulation Studies of a Benzothiazole‐Based Derivative With Anti‐Breast Cancer Potential N Siva Jyothi, J Senthil Kumar, A Messaoudi, S Sumathi, N Karthik, ... Chemistry & Biodiversity 23 (2), e02998 , 2026 2026 Citations: 4
Integrated Spectroscopic, DFT, Docking, and Molecular Dynamics Analysis of 4-Fluoro-4′-methylchalcone as a Potential Therapeutic Agent for Alzheimer’s Disease S Sumathi, N Karthik, S Jeyavijayan Journal of Fluorine Chemistry, 110525 , 2025 2025
Integrated spectroscopic, DFT, molecular docking, and dynamics analysis of 3-(1, 3-benzodioxol-5-yl)-1-phenyl-2-propen-1-one as an AChE inhibitor S Sumathi, N Karthik, S Jeyavijayan, S Lalitha, P Murugan Main Group Chemistry, 10241221261445728 , 2025 2025
Integrated theoretical and experimental analysis of 4-amino-N-methylphthalimide: structural, spectroscopic, and anti-breast cancer potential N Karthik, S Sumathi, S Jeyavijayan, S Lalitha, A Messaoudi SAR and QSAR in Environmental Research 36 (12), 1133-1159 , 2025 2025 Citations: 5
Spectroscopic Characterization, DFT Studies, Molecular Docking and Cytotoxic Evaluation of 2‐(2‐Bromophenyl)‐1H‐benzimidazole: A Potent Anti‐Breast Cancer Agent VS Kunjumol, S Sumathi, N Karthik, S Jeyavijayan International Journal of Quantum Chemistry 125 (21), e70121 , 2025 2025 Citations: 2
Structural characterization, computational analysis, and anti-breast cancer evaluation of N-(3-bromopropyl) phthalimide N Karthik, S Sumathi, S Jeyavijayan Journal of Molecular Structure 1344, 142958 , 2025 2025 Citations: 7
Structural, Spectroscopic, and DFT Studies of N′-(2, 4-difluorobenzylidene)-2-furoic Hydrazide for Electronic and Therapeutic Applications C Arunagiri, S Selvakumar, S Jeyavijayan, N Karthik, I Rama, A Subashini Journal of Fluorescence, 1-24 , 2025 2025 Citations: 4
Computational and Spectroscopic Insights Into 4‐Methoxychalcone as a Potential Acetylcholinesterase Inhibitor: A DFT and Molecular Docking Approach S Sumathi, N Karthik, S Jeyavijayan International Journal of Quantum Chemistry 125 (15), e70092 , 2025 2025 Citations: 9
Computational, Spectroscopic, Hirshfeld surface, Molecular docking and Topological studies on 2-bromo-5-methylpyridine as potent anti-cancer agent JS Kumar, NS Jyothi, S Sumathi, N Karthik, S Jeyavijayan Indian Journal of Biochemistry and Biophysics (IJBB) 62 (7), 683-699 , 2025 2025 Citations: 2
Synthesis, characterization, and computational study of a benzohydrazide schiff base for electronic and anticancer applications C Arunagiri, S Selvakumar, S Jeyavijayan, N Karthik, I Rama, A Subashini Journal of Materials Science: Materials in Electronics 36 (17), 1032 , 2025 2025 Citations: 4
Spectroscopic study, Quantum Chemical Investigations, In silico and Drug Likeness of 4-Chloro-6, 7-dimethoxyquinazoline: A potent study of new anti-alzheimer agent K Asokan, S Sivaraman, K Nallasamy, J Subbiah, S Paranthaman Indian Journal of Biochemistry and Biophysics (IJBB) 62 (4), 406-425 , 2025 2025 Citations: 6
Molecular structure, vibrational spectral assignments, MEP, HOMO-LUMO, AIM, NCI, RDG, ELF, LOL properties of acetophenone and for its solutions based on DFT calculations A Jumabaev, B Khudaykulov, U Holikulov, A Norkulov, J Subbiah, ... Optical Materials 159, 116683 , 2025 2025 Citations: 35
Spectroscopic, DFT, In Silico, and Estimation of Biological Activity of 2, 4‐Dichloro‐6, 7‐Dimethoxyquinazoline as a Potential Anti‐Alzheimer's Disease Therapeutic Agent K Asokan, S Sivaraman, K Nallasamy, J Subbiah, S Paranthaman International Journal of Quantum Chemistry 125 (1), e70006 , 2025 2025 Citations: 8
Spectroscopic, computational, docking, and cytotoxicity investigations of 5-chloro-2-mercaptobenzimidazole as an anti-breast cancer medication VS Kunjumol, S Jeyavijayan, N Karthik, S Sumathi Spectroscopy Letters 58 (1), 13-35 , 2025 2025 Citations: 17
Exploration of novel therapeutic benzoxazines as anti-breast cancer agents: dFT computations and in silico predictions K Nallasamy, S Sivaraman, J Subbiah Lett Appl Nanobiosci 14, 172 , 2025 2025 Citations: 2
Structural, Theoretical and Molecular Docking Evaluation of 2-Methyl-1,4-naphthoquinone as Potential Anti-Breast Cancer Agent J. SENTHIL KUMAR, N. SIVA JYOTHI, S. SUMATHI, N. KARTHIK, K. VINOTH, S ... Asian Journal of Chemistry 37 (7), 1655-1665 , 2025 2025
Combined Experimental and Computational Investigations of 4‐Amino‐2‐Chloro‐6, 7‐Dimethoxyquinazoline as Potential Anti‐Alzheimer Agent K Asokan, K Nallasamy, S Sivaraman, J Subbiah, S Paranthaman International Journal of Quantum Chemistry 124 (24), e27527 , 2024 2024 Citations: 9
MOST CITED SCHOLAR PUBLICATIONS
Vibrational spectroscopic, first-order hyperpolarizability and HOMO, LUMO studies of 1, 2-dichloro-4-nitrobenzene based on Hartree–Fock and DFT calculations M Arivazhagan, S Jeyavijayan Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 79 (2 … , 2011 2011 Citations: 115
Vibrational spectroscopic (FTIR and FT-Raman), first-order hyperpolarizablity, HOMO, LUMO, NBO, Mulliken charge analyses of 2-ethylimidazole based on Hartree–Fock and DFT … M Arivazhagan, S Manivel, S Jeyavijayan, R Meenakshi Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 134, 493-501 , 2015 2015 Citations: 94
FTIR and FT-Raman spectra, assignments, ab initio HF and DFT analysis of xanthine M Arivazhagan, S Jeyavijayan Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 79 (1 … , 2011 2011 Citations: 48
Study of density functional theory and vibrational spectra of hypoxanthine S Jeyavijayan, M Arivazhagan Indian journal of pure & applied physics 48 (12), 869-874 , 2010 2010 Citations: 45
Density functional theory study of FTIR and FT-Raman spectra of 7-acetoxy-4-methyl coumarin M Arivazhagan, K Sambathkumar, S Jeyavijayan Indian J. Pure Appl. Phys 48, 716-722 , 2010 2010 Citations: 40
Molecular structure, vibrational spectral assignments, MEP, HOMO-LUMO, AIM, NCI, RDG, ELF, LOL properties of acetophenone and for its solutions based on DFT calculations A Jumabaev, B Khudaykulov, U Holikulov, A Norkulov, J Subbiah, ... Optical Materials 159, 116683 , 2025 2025 Citations: 35
Molecular structure, spectroscopic (FTIR, FT-Raman, 13C and 1H NMR, UV), polarizability and first-order hyperpolarizability, HOMO–LUMO analysis of 2, 4-difluoroacetophenone S Jeyavijayan Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 136, 553-566 , 2015 2015 Citations: 34
Electronic structure investigations of 4-aminophthal hydrazide by UV–visible, NMR spectral studies and HOMO–LUMO analysis by ab initio and DFT calculations K Sambathkumar, S Jeyavijayan, M Arivazhagan Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 147, 124-138 , 2015 2015 Citations: 32
Spectroscopic (FTIR, FT-Raman), molecular electrostatic potential, NBO and HOMO–LUMO analysis of P-bromobenzene sulfonyl chloride based on DFT calculations S Jeyavijayan Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 136, 890-899 , 2015 2015 Citations: 31
Conformational stability, vibrational spectra, molecular structure, NBO and HOMO–LUMO analysis of 5-nitro-2-furaldehyde oxime based on DFT calculations M Arivazhagan, S Jeyavijayan, J Geethapriya Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 104, 14-25 , 2013 2013 Citations: 22
Spectroscopic, computational, cytotoxicity, and docking studies of 6‐bromobenzimidazole as anti‐breast cancer agent VS Kunjumol, S Jeyavijayan, S Sumathi, N Karthik Journal of Molecular Recognition 37 (2), e3074 , 2024 2024 Citations: 20
Molecular structure, vibrational spectra, NBO analysis, first hyperpolarizability, and HOMO–LUMO studies of 2-amino-4-hydroxypyrimidine by density functional method S Jeyavijayan Journal of Molecular Structure 1085, 137-146 , 2015 2015 Citations: 20
Molecular structure and vibrational spectroscopic studies of 1-nitro-4-(trifluoromethoxy) benzene by density functional method M Arivazhagan, S Jeyavijayan Indian Journal of Pure and Applied Physics 49 (8), 516-522 , 2011 2011 Citations: 18
Spectroscopic, computational, docking, and cytotoxicity investigations of 5-chloro-2-mercaptobenzimidazole as an anti-breast cancer medication VS Kunjumol, S Jeyavijayan, N Karthik, S Sumathi Spectroscopy Letters 58 (1), 13-35 , 2025 2025 Citations: 17
DFT Computation, Spectroscopic, Hirshfeld Surface, Docking and Topological Analysis on 2, 2, 5‐Trimethyl‐1, 3‐Dioxane‐5‐Carboxylic Acid as Potent Anti‐Cancer Agent JS Kumar, N Karthik, S Sumathi, NS Jyothi, S Saranya, S Jeyavijayan International Journal of Quantum Chemistry 124 (21), e27509 , 2024 2024 Citations: 16
FTIR, FT-Raman spectra and DFT analysis of m-nitrobenzaldehyde oxime S Jeyavijayan, M Arivazhagan Indian Journal of Pure and Applied Physics 50 (9), 623-632 , 2012 2012 Citations: 16
FTIR and FT-Raman spectra, molecular geometry, vibrational assignments, first-order hyperpolarizability, ab initio and DFT calculations for 3, 4-dimethoxybenzonitrile S Jeyavijayan, M Arivazhagan Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 81 (1 … , 2011 2011 Citations: 16
Synthesis, optical and morphological studies of ZnO nanoparticles capped with PVP as a surfactant K Gurushankar, S Jeyavijayan, M Gohulkumar, K Viswanathan Int. J. Chem. Sci 16 (1), 240 , 2018 2018 Citations: 15
Spectroscopic, computational, docking and cytotoxicity studies on 2-(2-chlorophenyl) benzimidazole as a potent anti-breast cancer agent VS Kunjumol, S Jeyavijayan, N Karthik, S Sumathi Indian Journal of Pure & Applied Physics (IJPAP) 62 (7), 576-592 , 2024 2024 Citations: 14
Docking studies, molecular structure, and spectroscopic analysis of 3-chlorobenzamide as an anti-cancer agent N Karthik, S Jeyavijayan, S Sumathi Indian Journal of Biochemistry and Biophysics (IJBB) 61 (4), 204-222 , 2024 2024 Citations: 14
