Dhanalakshmi E

Scopus Publications

DFT-Based Analysis of 2, 3-dimethyl-2-(3-oxobutyl)-cyclohexanone: Structural, Electronic, Vibrational, and Molecular docking studies for potential anti-cancer applications
Reavathi G, Rajesh P, Dhanalakshmi E, Kayashrini S, Lawrence M, et al.
Indian Journal of Biochemistry and Biophysics, 2026
The antimicrobial, antibacterial, antioxidant, anti-inflammatory, and anticancer activities of C2D3O (2, 3-dimethyl-2-(3-oxobutyl)-cyclohexanone) are demonstrated. Through the use of FT-IR, UV-Vis, and DFT methodologies, this study investigates its medical applications. The B3LYP/6-311++G(d, p) approach was used to examine the molecular electrostatic potential (MEP), HOMO-LUMO, and geometrical characteristics. High stabilization interactions, including hydrogen bonding and charge delocalization, were computed in 3TMH molecules using the NBO 3.1 tool. Both single and double-bond stability was demonstrated by the optimized structure, which was in good agreement with XRD results.A strong correlation was found between theoretical and experimental vibrational frequencies, with electronic transitions (n→π, n→σ transitions**) identified via TD-DFT. The Veda 04 software confirmed an excellent match between observed and predicted FT-IR spectra. Chemical interactions were examined through ELF-LOL projection mapping, while RDG analysis (using Multiwfn 3.4.1) highlighted strong attraction, repulsion, and weak interactions. Finally, molecular docking of C2D3O with 8D59 demonstrated a binding energy of -4.94 kcal/mol, suggesting potential biomedical applications.
One-Pot Dual-Phytochemical Synthesis of Nickel Oxide Nanoparticles from Eclipta prostrata and Ocimum tenuiflorum as a Green Electrode for High-Performance Pseudo-Capacitor
M. Revathi, G. Nithya, Sivagaami Sundari Gunasekaran, E. Dhanalakshmi, P. Rajesh, Chang Woo Lee
JOM, 2026
Molecular structure, spectroscopic, reactivity, biological evaluation, and SwissADME Profiling of cyclohexane 1-methylene-4 (1-methylethenyl)
V. Vasanthi, S. Gunasekaran, P. Rajesh, E. Dhanalakshmi, M. Pavithra
Journal of Molecular Structure, 2026
Quantum chemical analysis and anticancer evaluation of 1, 4-benzenedicarboxylic acid bis (2-ethylhexyl) ester: Topological indices, reduced density gradient, molecular electrostatic potential, natural bond orbital
S Kayashrini, P Rajesh, E Dhanalakshmi, M Anbarasu, M Kesavan, et al.
Indian Journal of Biochemistry and Biophysics, 2025
Liver cancer remains one of the most lethal malignancies worldwide, highlighting the urgent need for improved treatment strategies. This study employed density functional theory (DFT) quantum calculations and molecular docking studies to evaluate the specificity and anticancer potential of therapeutic compounds derived from Hybanthus enneaspermus. The investigation focused on the interaction of 1, 4-Benzenedicarboxylic Acid, Bis (2-Ethylhexyl) Ester (4B2EH) with specific active methylene reagents and hydrogen nucleophiles. Global reactivity descriptors were utilized to assess the compound's molecular stability and reactivity against liver cancer. Compounds extracted through the Soxhlet technique were further confirmed using spectroscopic methods, including FT-IR, ¹H NMR, ¹³C NMR, GC-MS, and UV-Vis analyses. The electronic properties of 4B2EH were examined using the DFT/B3LYP/6-311++G (d, p) functional, employing time-dependent density functional theory (TD-DFT) for advanced insights. The study utilized Veda 04 software for PED values, alongside Gaussian 09W, Gauss View 6.0, and ChemCraft 1.8 for comprehensive molecular visualization and analysis. The investigation focused on key aspects such as the MEP surface, HOMO-LUMO analysis, and NBO interactions, specifically C4 – C5 (π) → C10 – O11 (π*) and π → π* transitions. Additionally, DOS, RDG, ELF, and LOL analyses were conducted to predict the compound's stability, anticancer potential, and reactive sites for electrophilic and nucleophilic attacks.Furthermore, molecular docking simulations were performed against two distinct protein receptors (PDB ID: 2H80 and 9ETE) to evaluate binding conformations and interaction profiles with key liver cancer targets. The simulations revealed binding energies of -5.08 kcal/mol and -5.83 kcal/mol, indicating favourable interactions and potential therapeutic applications. Additionally, topological indices such as the 58.24 RR index, 5.87 RA index, and 5.89 S index demonstrated strong correlations with key molecular properties. These indices, combined with factors like polarity surface area and docking scores, play a crucial role in identifying potential lead compounds for drug development. The analysis highlights essential chemical attributes, biological activity, and other relevant data obtained through degree-based QSPR analysis.
Green synthesis, structural characterization, DFT, molecular docking and biological evaluation of some novel anti-cancer compounds
E Dhanalakshmi, P Rajesh, M Anbarasu, Arun Raaza, M Prabhaharan
Indian Journal of Biochemistry and Biophysics, 2025
The natural therapeutic properties of pharmacological compounds are used to treat numerous illnesses and various cancer therapies in traditional medicine. In this context, the herbal leaves of Hybanthus enneaspermus, Aegle marmelos and the flowers of Calotropis gigantea were examined by gas chromatography-mass spectrometry (GC-MS) analysis. The results exposed Hybanthus enneaspermus, Aegle marmelos leaves and Calotropis gigantea flowers contain many anti-bacterial, anti-inflammatory and anti-cancer (Prostate cancer, Renal cell carcinoma, Leukemia, colon, skin, colon, liver, prostate, and apoptosis) activity. Thus, there is a higher amount of strong cancer therapy properties present within Calotropis gigantean extract than leaves of Hybanthus enneaspermus, Aegle marmelos in natural medicine. The compounds revealed the potential to cure cancer treatment conformed through molecular docking by using cancer receptors for predicted binding affinity. The crystal structure of 8D59 (METTL1) and ligands were obtained from the Protein Database and PubChem server, ChemDraw Ultra 12.0 software. Among the compounds exhibit the best binding affinity of -8.83 kcal/mol concerning 3', 8, 8'-Trimethoxy-3-piperidyl-2, 2'-binaphthalene-1, 1', 4, 4'-tetrone. These components express ADME properties and also satisfy Lipinski's rules for oral bioavailability. The optimized geometry structure of the bond angle and bond length of seventeen compounds has been obtained by DFT/B3LYP/6-311++G(d, p) set in Gaussian 09W software.
Topological characterization, computational, spectroscopic (FT-IR, 1H, 13C NMR) exploration, chemical reactivity analysis of 6-(3,3-dimethyl-oxiran-2-ylidene)-5,5-dimethyl-hex-3-en-2-one
R. Mohamed Hisam, P. Rajesh, E. Dhanalakshmi, Jeffrin JA Laura, M. Prabhaharan, G. Jayaraman
Next Materials, 2025
The multifunctional organic molecule 6-(3, 3-dimethyl-oxiran-2-ylidene)-5, 5-dimethyl-hex-3-en-2-one has the capacity for a wide range of chemical reactivity and potential medical applications, also including antimicrobial activity, antitumor effects and reactivity in drug design. This study focuses on its synthesis, characterization and biological assessment in order to assess its medicinal potential. The compound was synthesized utilizing an improved reaction sequence and confirmed structurally by GC-MS, UV-Visible and FTIR spectroscopy. Density Functional Theory (DFT) methods with the Becke 3-parameter, Lee-Yang-parr (B3LYP) method, 6–311 + +G (d, p) basis set was used to investigate the electronic structure including HOMO-LUMO analysis, vibrational modes and molecular characteristics. Mulliken atomic charge analysis identifies the distribution of electron density among the atoms. NBO analysis revealing stabilized interactions, while Molecular Electrostatic Potential (MEP) mapping identified reactive regions. The Electron Localization Function (ELF) and Localized Orbital Locator (LOL) analyses reveals details on electron distribution. Reduced Density Gradient (RDG) analysis provided insights into bonding and non-bonding interactions. AutoDock simulations demonstrated the compound’s potential as an anticancer inhibitor. This is the first integrated computational and experimental analysis of DMO-hexenone, showing its electronic structure, spectroscopic characteristics and anticancer potential.
Degree–based topological indices, NMR chemical shifts, chemical reactivity, molecular dynamics and DFT analysis of 1,4-Methanoazulene-9-methanol, Decahydro-4,8,8-trimethyl-, [1S-(1α,3aβ,4α,8aβ,9R)]
Jeffrin JA Laura, P. Rajesh, M. Kesavan, E. Dhanalakshmi, S. Kayashrini, M. Prabhaharan
Biophysical Chemistry, 2025
GC-MS, DFT, LOL, ELF, NCI-RDG, kinetic energy, reactivity, stability, topological molecular descriptors evaluation on 2-propanone, 1-hydroxy-, isopropyl alcohol and glycerin: For NLO application
E Dhanalakshmi, P Rajesh, M Anbarasu, P Kandan, A Raaza, et al.
Indian Journal of Biochemistry and Biophysics, 2025
The present article provides spectroscopic technique gas chromatography-mass spectrometry (GC-MS) and density functional theory (DFT) analysis to the examined molecular structure of these three compounds namely 2-Propanone, 1-hydroxy-, Isopropyl alcohol and glycerin synthesis from Hybanthus enneaspermus plant by using green method. The optimized structure of title compounds is obtained by using a hybrid DFT/B3LYP/6-311++G(d, p) approach for stability prediction. Molecular descriptors of natural bond orbital (NBO), highest orbital molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), global reactivity, and Mulliken charge to determine its structural characterization, chemical stability and biological aspects interpreted by the same set. Localized orbital locator (LOL), electron localized function (ELF) has been investigated to understand the localization and delocalization of three molecules. The strong, weak and van dar Waals interactions can identify based on electron densityand were estimated by reduced density gradient (RDG) analysis. The thermodynamic properties of entropy (S), capacity (V) and specific heat have been estimated. The dipole moment (µ) and polarizability (α) have been calculated to predict the nature of 2-propanone, 1-hydroxy- (2PH), isopropyl alcohol (IA) and glycerin (GL) molecules and showed excellent nonlinear optical (NLO) candidates. Moreover, the qualitative structure-activity relationship/qualitative structure-property relationship QSAR/QSPR analysis topological descriptors have a strong correlation with physical properties, which is ideally suitable for drug discovery used to prevent enormous biological activity.
FT-IR, UV–Vis, density functional theory and molecular docking studies on 3,7,11,15-Tetramethyl-2hexadecen-1-ol
S. Kayashrini, P. Rajesh, E. Dhanalakshmi, M. Kesavan, M. Prabhaharan, Dunia A Al Farraj, Mohamed S. Elshikh
Journal of Molecular Structure, 2025
Spectroscopic, solvent interactions, topological analysis, docking evaluation with biological studies on 1,3,3-trimethyl-2-oxybicyclo[2.2.2] octane by anti-cancer proteins
V. Vasanthi, S. Gunasekaran, E. Dhanalakshmi, P. Rajesh, M. Kesavan, L. Kumaresan, Saeedah Musaed Almutairi, Najd Talha Bin Talha
Journal of Molecular Structure, 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
Degree-based topological indices, quantum computational, molecular docking and biological evaluations of o-nitroacetanilide
T. Gnanasambandan, E. Dhanalakshmi, Manickam Selvaraj, Mostafa A.I. Abdelmotaleb, A.K. Kathireshan, G. Sivaranjani, M. Revathi, K.A. Venkatesan, P. Rajesh
Inorganic Chemistry Communications, 2024
Green synthesis, spectroscopic investigation, quantum chemical and molecular docking studies of 3-methylisoxazolo [4,5-b]pyridine
E. Dhanalakshmi, P. Rajesh, S. Suresh, M. Priyadharshini, M. Prabhaharan
Journal of Molecular Structure, 2024
Stability of bonds, kinetic stability, energy parameters, spectral characterization, GC–MS and molecular descriptors studies on coumarine, 3-[2-(1-methyl-2-imidazolylthio)-1-oxoethyl]
E. Dhanalakshmi, P. Rajesh, P. Kandan, M. Kesavan, G. Jayaraman, A. Selvaraj, R. Priya
Journal of Molecular Structure, 2024
Structure conformational, molecular docking and computational investigation of Methyl Linoleate
C. Prabhu, P. Rajesh, E. Dhanalakshmi, T. Gnanasambandan, M. Priyadharshini
Chemical Physics Impact, 2023
Synthesis, GCMS, spectroscopic, electronic properties, chemical reactivity, RDG, topology and biological assessment of 1-(3,6,6-trimethyl-1,6,7,7a-tetrahydrocyclopenta[c]pyran-1-yl)ethanone
E. Dhanalakshmi, P. Rajesh, K. Arunkumar, T. Gnanasambandan, Noureddine ISSAOUI, K. Sudha, M. Raja
Chemical Physics Impact, 2023

Dhanalakshmi E

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Scopus Publications