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Requested Article:
Structural activity, spectroscopic, Fukui, NCI, AIM, IGM combined with molecular docking and molecular dynamics simulation on 4-methylpyridinium 4-hydroxybenzoate-potent drug anti-leukemia cancer
P. Divya, V.S. Jeba Reeda, R. Suja, et al.
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy (2023) Vol. 306, pp. 123568-123568
Closed Access | Times Cited: 23
P. Divya, V.S. Jeba Reeda, R. Suja, et al.
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy (2023) Vol. 306, pp. 123568-123568
Closed Access | Times Cited: 23
Showing 23 citing articles:
Fungicide compound 2, 3-dichloronaphthalene-1, 4-dione: Non-covalent interactions (QTAIM, RDG and ELF), combined vibrational spectroscopic investigations using DFT approach with experimental analysis, electronic, molecular docking scrutiny in-vitro assay and thermodynamic property analysis
P. Divya, V.S. Jeba Reeda, V. Bena Jothy
Journal of Molecular Liquids (2024) Vol. 400, pp. 124544-124544
Closed Access | Times Cited: 21
P. Divya, V.S. Jeba Reeda, V. Bena Jothy
Journal of Molecular Liquids (2024) Vol. 400, pp. 124544-124544
Closed Access | Times Cited: 21
Theoretical spectroscopic electronic elucidation with polar and non-polar solvents (IEFPCM model), molecular docking and molecular dynamic studies on bendiocarb -antiallergic drug agent
P. Divya, V.S. Jeba Reeda, S. Selvaraj, et al.
Journal of Molecular Liquids (2024) Vol. 404, pp. 124895-124895
Closed Access | Times Cited: 17
P. Divya, V.S. Jeba Reeda, S. Selvaraj, et al.
Journal of Molecular Liquids (2024) Vol. 404, pp. 124895-124895
Closed Access | Times Cited: 17
A new Ag(I)-complex of 5-chloroquinolin-8-ol ligand: Synthesis, spectroscopic characterization, and DFT investigations, In vitro Antioxidant (DPPH and ABTS), α-glucosidase, α-amylase inhibitory activities with protein-binding analysis
Ceyhun Kucuk, Sibel Çelik, Şenay Yurdakul, et al.
Journal of Molecular Structure (2025), pp. 141285-141285
Closed Access | Times Cited: 2
Ceyhun Kucuk, Sibel Çelik, Şenay Yurdakul, et al.
Journal of Molecular Structure (2025), pp. 141285-141285
Closed Access | Times Cited: 2
Experimental, DFT and MD simulation combined studies for the competitive adsorption of anionic and cationic dyes on activated carbon in an aqueous medium
Malika Khnifira, Wafaa Boumya, Jamal Atarki, et al.
Journal of Molecular Structure (2024) Vol. 1310, pp. 138247-138247
Closed Access | Times Cited: 10
Malika Khnifira, Wafaa Boumya, Jamal Atarki, et al.
Journal of Molecular Structure (2024) Vol. 1310, pp. 138247-138247
Closed Access | Times Cited: 10
Synthesis, spectroscopic analysis (FT-IR, FT-Raman, UV, NMR), non-covalent interactions (RDG, IGM) and dynamic simulation on Bis(8‑hydroxy quinoline) salicylate salicylic acid
R. Suja, A. Rathika, V.S. Jeba Reeda, et al.
Journal of Molecular Structure (2024) Vol. 1310, pp. 138231-138231
Closed Access | Times Cited: 10
R. Suja, A. Rathika, V.S. Jeba Reeda, et al.
Journal of Molecular Structure (2024) Vol. 1310, pp. 138231-138231
Closed Access | Times Cited: 10
Thiosemicarbazone derivatives as potent antidiabetic agents: Synthesis, in vitro, molecular docking and DFT investigations
Faheem Jan, Sana Idris, Mahnoor Waheed, et al.
Journal of Molecular Structure (2024) Vol. 1311, pp. 138459-138459
Closed Access | Times Cited: 9
Faheem Jan, Sana Idris, Mahnoor Waheed, et al.
Journal of Molecular Structure (2024) Vol. 1311, pp. 138459-138459
Closed Access | Times Cited: 9
Multifaceted investigation of Sulfamerazine: Insights from computational methods, experimental techniques, and molecular simulations
Seraj Ahmad, V.S. Jeba Reeda, Kashif Aziz, et al.
Journal of Molecular Structure (2024) Vol. 1312, pp. 138554-138554
Closed Access | Times Cited: 9
Seraj Ahmad, V.S. Jeba Reeda, Kashif Aziz, et al.
Journal of Molecular Structure (2024) Vol. 1312, pp. 138554-138554
Closed Access | Times Cited: 9
Vibrational analysis, DFT computations of spectroscopic, non-covalent analysis with molecular docking and dynamic simulation of 2-amino-4, 6-dimethyl pyrimidine benzoic acid
P. Divya, V.S. Jeba Reeda, S. Renuga, et al.
Journal of Molecular Structure (2024) Vol. 1318, pp. 139160-139160
Closed Access | Times Cited: 8
P. Divya, V.S. Jeba Reeda, S. Renuga, et al.
Journal of Molecular Structure (2024) Vol. 1318, pp. 139160-139160
Closed Access | Times Cited: 8
Leveraging the properties of pyridine derivatives using DFT analysis to achieve breakthroughs in supercapacitance advancements
A. Amala Jeya Ranchani, V.S. Jeba Reeda, P. Divya, et al.
Ionics (2024) Vol. 30, Iss. 10, pp. 6451-6473
Closed Access | Times Cited: 4
A. Amala Jeya Ranchani, V.S. Jeba Reeda, P. Divya, et al.
Ionics (2024) Vol. 30, Iss. 10, pp. 6451-6473
Closed Access | Times Cited: 4
Comprehensive Analysis of 2,5-Dimethyl-1-(Naphthalen-1-yl)-1H-Pyrrole: X-ray Crystal Structure, Spectral, Computational, Molecular Properties, Docking Studies, Molecular Dynamics, and MMPBSA
V.S. Jeba Reeda, P. Divya, A. Amala Jeya Ranchani, et al.
Journal of Molecular Structure (2024), pp. 140062-140062
Closed Access | Times Cited: 4
V.S. Jeba Reeda, P. Divya, A. Amala Jeya Ranchani, et al.
Journal of Molecular Structure (2024), pp. 140062-140062
Closed Access | Times Cited: 4
Comprehensive Insights into 4-Amino-2-Methoxybenzoic Acid: Spectral Analysis, Solvent Impact, Pharmacokinetic Characteristics, and Docking Affinity Investigation against Chagas Disease
P. Aiswarya, T. Jayavarthanan, S. Periandy, et al.
Journal of Molecular Structure (2025), pp. 141434-141434
Closed Access
P. Aiswarya, T. Jayavarthanan, S. Periandy, et al.
Journal of Molecular Structure (2025), pp. 141434-141434
Closed Access
Potential impacts of solvents topological aspects, Vanderwal effect, spectral investigation, and biological features of dodecyl 3,4,5-trihydroxybenzoate: anti-viral agent
J. Subha, N.R. Sheela, Riya Sebastian, et al.
Spectroscopy Letters (2025), pp. 1-16
Closed Access
J. Subha, N.R. Sheela, Riya Sebastian, et al.
Spectroscopy Letters (2025), pp. 1-16
Closed Access
Structural insights and ADMET analysis of CAFI: hydrogen bonding, molecular docking, and drug-likeness in renal function enhancers
P. Divya, V.S. Jeba Reeda, P. Rajkumar, et al.
BMC Chemistry (2025) Vol. 19, Iss. 1
Open Access
P. Divya, V.S. Jeba Reeda, P. Rajkumar, et al.
BMC Chemistry (2025) Vol. 19, Iss. 1
Open Access
GO modified with amino-acid based EMs to sense noscapine using experimental and computational approaches
Anirudh Pratap Singh Raman, Sandeep Yadav, Ravinder Singh, et al.
Microchemical Journal (2025), pp. 113103-113103
Closed Access
Anirudh Pratap Singh Raman, Sandeep Yadav, Ravinder Singh, et al.
Microchemical Journal (2025), pp. 113103-113103
Closed Access
Computational and experimental study of terpolymers: spectroscopic, thermal, thermochemical, molecular property, and in silico toxicity analysis
Nevin Çankaya, Hanifi Kebiroglu, Cengiz Soykan
Drug and Chemical Toxicology (2025), pp. 1-17
Closed Access
Nevin Çankaya, Hanifi Kebiroglu, Cengiz Soykan
Drug and Chemical Toxicology (2025), pp. 1-17
Closed Access
Unlocking the enigma: Spectroscopic insights, molecular modelling, molecular docking, simulation and MMPBSA analysis of L-ornithine
Chanchal Kumari, Sandhya Savita, V.S. Jeba Reeda, et al.
Journal of Molecular Liquids (2024), pp. 126108-126108
Closed Access | Times Cited: 4
Chanchal Kumari, Sandhya Savita, V.S. Jeba Reeda, et al.
Journal of Molecular Liquids (2024), pp. 126108-126108
Closed Access | Times Cited: 4
SC-XRD investigation of Oh dicationic [CuII(Py2C(OH)2)2]2+: A significant Jahn Teller distortion, 2D-S12/S9/S7 synthons, XRD/HSA-interactions, thermal, spectroscopic, anti-inflammatory and docking potential
Anas Al Ali, Khalil Shalalin, Ahmed Abu‐Rayyan, et al.
Journal of Molecular Structure (2024), pp. 140749-140749
Closed Access | Times Cited: 2
Anas Al Ali, Khalil Shalalin, Ahmed Abu‐Rayyan, et al.
Journal of Molecular Structure (2024), pp. 140749-140749
Closed Access | Times Cited: 2
Solvents (Polar and non-polar) molecular interaction, antibonding & nonbonding, thermodynamic and MD simulation analysis on 1-(4-Aminophenyl)-4-(4-methoxyphenyl) piperazine − Antipsychotic drug
Krishna Murthy Potla, R. Sangeetha, D. Shanthi, et al.
Journal of Molecular Liquids (2024) Vol. 402, pp. 124743-124743
Closed Access | Times Cited: 1
Krishna Murthy Potla, R. Sangeetha, D. Shanthi, et al.
Journal of Molecular Liquids (2024) Vol. 402, pp. 124743-124743
Closed Access | Times Cited: 1
Comprehensive analysis of Indacaterol and Theophylline molecules: insights from DFT, FTIR, Raman, UV, molecular docking, and ADMET studies
Güldane Sena Çatal, Neslihan Kaya Kınaytürk
Spectroscopy Letters (2024) Vol. 57, Iss. 9, pp. 499-526
Closed Access | Times Cited: 1
Güldane Sena Çatal, Neslihan Kaya Kınaytürk
Spectroscopy Letters (2024) Vol. 57, Iss. 9, pp. 499-526
Closed Access | Times Cited: 1
Molecular structure, light harvesting effect, electronic, topological behavior and molecular docking and molecular dynamic simulation of ( Z )-1-(4-chlorophenyl)-3-(3-( E )-3-(4-chlorophenyl)-3-oxo prop-1-en-1-yl)-phenyl) prop-2-en-1-one— in-vitro assay
K V Aarthi, Hemamalini Rajagopal, V.S. Jeba Reeda, et al.
Spectroscopy Letters (2024) Vol. 57, Iss. 10, pp. 621-636
Closed Access
K V Aarthi, Hemamalini Rajagopal, V.S. Jeba Reeda, et al.
Spectroscopy Letters (2024) Vol. 57, Iss. 10, pp. 621-636
Closed Access
Experimental spectra, quantum chemical methods molecular docking and research on fexofenadine: Experimental and theoretical approach
G. Vijayakumari, P. Divya, N. Iyandurai, et al.
Spectroscopy Letters (2024), pp. 1-16
Closed Access
G. Vijayakumari, P. Divya, N. Iyandurai, et al.
Spectroscopy Letters (2024), pp. 1-16
Closed Access
DFT Analysis on Adipic Acid to Propel Creative Advancements in Supercapacitor Technology
P. Divya
International Research Journal of Multidisciplinary Technovation (2024), pp. 169-185
Open Access
P. Divya
International Research Journal of Multidisciplinary Technovation (2024), pp. 169-185
Open Access
Quantum Chemical Calculations, Spectroscopic Properties, Molecular Docking and ADMET Studies of 2-(4-Tert-Butyl-2,6-Dimethyl-3-Hydroxybenzyl)-2-Imidazoline
Taner Kalaycı
Brazilian Journal of Physics (2024) Vol. 55, Iss. 1
Closed Access
Taner Kalaycı
Brazilian Journal of Physics (2024) Vol. 55, Iss. 1
Closed Access