Structural activity (monomer and dimer), spectroscopic analysis, chemical reactivity, fungicidal activity and molecular dynamics simulation of phenyl benzamide fungicides: A combined experimental and theoretical approach
Mol, G.P. Sheeja, Aruldhas, D., Joe, I. Hubert, Balachandran, S., Anuf, A. Ronaldo, George, Jesby
Published in Journal of molecular structure (05.10.2019)
Published in Journal of molecular structure (05.10.2019)
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Journal Article
Structural activity, fungicidal activity and molecular dynamics simulation of certain triphenyl methyl imidazole derivatives by experimental and computational spectroscopic techniques
Sheeja Mol, G.P., Aruldhas, D., Hubert Joe, I., Balachandran, S., Ronaldo Anuf, A., George, Jesby, Nadh, Anuroopa G.
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (05.04.2019)
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (05.04.2019)
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Journal Article
Spectroscopic, Biological, and Topological Insights on Lemonol as a Potential Anticancer Agent
Ram Kumar, A., Selvaraj, S., Azam, Mohammad, Sheeja Mol, G.P., Kanagathara, N., Alam, Mahboob, Jayaprakash, P.
Published in ACS omega (29.08.2023)
Published in ACS omega (29.08.2023)
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Journal Article
Insights into structural, vibrational, and chemical shift characteristics, solvents impact (polar and nonpolar) on electronic properties and reactive sites, ADMET predictions, and ligand-protein interactions for antiviral drugs safrole and isosafrole: An in-silico approach
Kumar, A. Ram, Selvaraj, S., Rajkumar, P., Dhanalakshmi, J., Kumar, Mohanraj, Nagarajan, Senthil Kumar, Jayaprakash, P., Mol, G.P. Sheeja, Awasthi, Shikha, Pandey, Sarvesh Kumar
Published in Chemical physics impact (01.06.2024)
Published in Chemical physics impact (01.06.2024)
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Journal Article
Spectroscopic (FT-IR, FT-Raman, UV–Vis and NMR) and computational (DFT, MESP, NBO, NCI, LOL, ELF, RDG and QTAIM) profiling of 5‑chloro-2‑hydroxy-3-methoxybenzaldehyde: A promising antitumor agent
Kumar, A. Ram, Ilavarasan, L., Mol, G.P. Sheeja, Selvaraj, S., Azam, Mohammad, Jayaprakash, P., Kesavan, M., Alam, Mahboob, Dhanalakshmi, J., Al-Resayes, Saud I., Ravi, A.
Published in Journal of molecular structure (15.02.2024)
Published in Journal of molecular structure (15.02.2024)
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Journal Article
Comparison of spectroscopic, structural, and molecular docking studies of 5-nitro-2-fluoroaniline and 2-nitro-5-fluoroaniline: An attempt on fluoroaniline isomers
Ram Kumar, A., Selvaraj, S., Anthoniammal, P., Jothi Ramalingam, R., Balu, Ranjith, Jayaprakash, P., Sheeja Mol, G.P.
Published in Journal of fluorine chemistry (01.08.2023)
Published in Journal of fluorine chemistry (01.08.2023)
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Journal Article
Modeling the structural and reactivity properties of capsaicin [(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide] wavefunction-dependent properties, pharmacokinetics, in-silico analysis, and molecular dynamics simulation
Sheeja Mol, G.P., Aruldhas, D., Joe, I. Hubert, Selvaraj, S., Nadh, Anuroopa G.
Published in Journal of molecular structure (15.05.2024)
Published in Journal of molecular structure (15.05.2024)
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Journal Article
Synthesis, solvent-solute interactions (polar and non-polar), spectroscopic insights, topological aspects, Fukui functions, molecular docking, ADME, and donor-acceptor investigations of 2-(trifluoromethyl)benzimidazole: A promising candidate for antitumor pharmacotherapy
Ram Kumar, A., Selvaraj, S., Sheeja Mol, G.P., Selvaraj, M., Ilavarasan, L., Pandey, Sarvesh Kumar, Jayaprakash, P., Awasthi, Shikha, Albormani, Omeer, Ravi, A.
Published in Journal of molecular liquids (01.01.2024)
Published in Journal of molecular liquids (01.01.2024)
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Journal Article
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
Ram Kumar, A., Selvaraj, S., Vickram, A.S., Sheeja Mol, G.P., Awasthi, Shikha, Thirunavukkarasu, M., Selvaraj, Manickam, Basumatary, Sanjay
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (15.02.2025)
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (15.02.2025)
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Quantum chemical investigations, Hirschfeld surface analysis, FMO, MESP, topology analyses, in-silico analysis and pharmacokinetics properties of 3-chloro-N-(4-hydroxy-3-methoxy-benzyl)-2,2-dimethyl propanamide [CHMBDP]
G.P., Sheeja Mol, Aruldhas, D., Hubert Joe, I., Selvaraj, S., G. Nadh, Anuroopa, Kunhikrishnan, Jitha
Published in Molecular crystals and liquid crystals (Philadelphia, Pa. : 2003) (22.07.2024)
Published in Molecular crystals and liquid crystals (Philadelphia, Pa. : 2003) (22.07.2024)
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Journal Article
Spectroscopic investigation, fungicidal activity and molecular dynamics simulation on benzimidazol-2-yl carbamate derivatives
Mol, G.P. Sheeja, Aruldhas, D., Hubert Joe, I., Balachandran, S., Anuf, A. Ronaldo, George, Jesby
Published in Journal of molecular structure (15.01.2019)
Published in Journal of molecular structure (15.01.2019)
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Journal Article
Spectroscopic and molecular structure investigation of Propachlor herbicide: A combined experimental and theoretical study
Suma, N., Aruldhas, D., Joe, I. Hubert, Sasi, B.S. Arun, Anuf, A. Ronaldo, Mol, G.P. Sheeja, Balachandran, S., George, Jesby
Published in Journal of molecular structure (05.12.2020)
Published in Journal of molecular structure (05.12.2020)
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Journal Article
Experimental and theoretical spectroscopic analysis, chemical reactivity and fungicidal activity study on benalaxyl along with quantum chemical computation on metalaxyl and furalaxyl
Mol, G.P. Sheeja, Aruldhas, D., Joe, I. Hubert, Balachandran, S.
Published in Chemical Data Collections (01.12.2018)
Published in Chemical Data Collections (01.12.2018)
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