Analyses on the reactivity, topology and bioactivity of Fluazinam using density functional theory
Quantum chemical computations were initiated to perform geometry optimization of Fluazinam by B3LYP/6–311 ++ G (d, p) basis set employing the DFT approach. Sample of Fluazinam dissolved in dichloromethane yielded single crystals for analysis through slow evaporation technique. For the objective of c...
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| Format: | Article |
| Language: | English |
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Elsevier
2023-12-01
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| Series: | Chemical Physics Impact |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667022423001482 |
| _version_ | 1797400836127588352 |
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| author | R. Godwini J.Clemy Monicka S.Grace Victoria |
| author_facet | R. Godwini J.Clemy Monicka S.Grace Victoria |
| author_sort | R. Godwini |
| collection | DOAJ |
| description | Quantum chemical computations were initiated to perform geometry optimization of Fluazinam by B3LYP/6–311 ++ G (d, p) basis set employing the DFT approach. Sample of Fluazinam dissolved in dichloromethane yielded single crystals for analysis through slow evaporation technique. For the objective of characterizing the title molecule, spectroscopic methods such as FT-IR, FT-Raman, NMR, and UV-Vis studies were used. The carbon atoms coupled to nitrogen atoms exhibit the strongest de-shielded signals, according to the NMR spectra. The observed UV-Vis spectrum is correlated with the computed spectrum. Natural Bond Orbital analysis interprets the charge delocalization within the molecule. Frontier molecular orbital (FMO), Molecular electrostatic potential (MEP) and Fukui function analyses were conducted to identify the chemical reactivity and hence the stability of the compound is evinced. Frontier molecular orbital study endorses a band gap of 3.66 eV which facilitates intra-molecular charge transfer. MEP study infers that the electronegative atoms behave as an electrophile while the hydrogen and carbon atoms take the nucleophilic reactivity. Weak covalent interactions as well as N-H…O intra-molecular hydrogen bonding were understood from the topology analyses. Molecular docking confirmed good binding affinity of -8.1 and – 7.6 Kcal/mol with the target proteins which were then ratified from the experimental activity assay showing a larger inhibition zone than the compared standard Nystatin. |
| first_indexed | 2024-03-09T02:01:24Z |
| format | Article |
| id | doaj.art-0669f3856c8d46779a4d50b97431b7c7 |
| institution | Directory Open Access Journal |
| issn | 2667-0224 |
| language | English |
| last_indexed | 2024-03-09T02:01:24Z |
| publishDate | 2023-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Chemical Physics Impact |
| spelling | doaj.art-0669f3856c8d46779a4d50b97431b7c72023-12-08T04:46:35ZengElsevierChemical Physics Impact2667-02242023-12-017100309Analyses on the reactivity, topology and bioactivity of Fluazinam using density functional theoryR. Godwini0J.Clemy Monicka1S.Grace Victoria2Department of Physics and Research Centre, Women's Christian College, Nagercoil, Tamil Nadu 629001, India; Manonmaniam Sundaranar University, Abishekapatti, Tirunelveli, Tamil Nadu 627012, IndiaDepartment of Physics, St. John's College of Arts and Science, Ammandivilai, Tamil Nadu 629204, India; Manonmaniam Sundaranar University, Abishekapatti, Tirunelveli, Tamil Nadu 627012, India; Corresponding author at: Department of Physics, St. John's College of Arts and Science, Ammandivilai, Tamil Nadu 629204, India.Department of Physics and Research Centre, Women's Christian College, Nagercoil, Tamil Nadu 629001, India; Manonmaniam Sundaranar University, Abishekapatti, Tirunelveli, Tamil Nadu 627012, IndiaQuantum chemical computations were initiated to perform geometry optimization of Fluazinam by B3LYP/6–311 ++ G (d, p) basis set employing the DFT approach. Sample of Fluazinam dissolved in dichloromethane yielded single crystals for analysis through slow evaporation technique. For the objective of characterizing the title molecule, spectroscopic methods such as FT-IR, FT-Raman, NMR, and UV-Vis studies were used. The carbon atoms coupled to nitrogen atoms exhibit the strongest de-shielded signals, according to the NMR spectra. The observed UV-Vis spectrum is correlated with the computed spectrum. Natural Bond Orbital analysis interprets the charge delocalization within the molecule. Frontier molecular orbital (FMO), Molecular electrostatic potential (MEP) and Fukui function analyses were conducted to identify the chemical reactivity and hence the stability of the compound is evinced. Frontier molecular orbital study endorses a band gap of 3.66 eV which facilitates intra-molecular charge transfer. MEP study infers that the electronegative atoms behave as an electrophile while the hydrogen and carbon atoms take the nucleophilic reactivity. Weak covalent interactions as well as N-H…O intra-molecular hydrogen bonding were understood from the topology analyses. Molecular docking confirmed good binding affinity of -8.1 and – 7.6 Kcal/mol with the target proteins which were then ratified from the experimental activity assay showing a larger inhibition zone than the compared standard Nystatin.http://www.sciencedirect.com/science/article/pii/S2667022423001482DFTTopology analysisMolecular docking |
| spellingShingle | R. Godwini J.Clemy Monicka S.Grace Victoria Analyses on the reactivity, topology and bioactivity of Fluazinam using density functional theory Chemical Physics Impact DFT Topology analysis Molecular docking |
| title | Analyses on the reactivity, topology and bioactivity of Fluazinam using density functional theory |
| title_full | Analyses on the reactivity, topology and bioactivity of Fluazinam using density functional theory |
| title_fullStr | Analyses on the reactivity, topology and bioactivity of Fluazinam using density functional theory |
| title_full_unstemmed | Analyses on the reactivity, topology and bioactivity of Fluazinam using density functional theory |
| title_short | Analyses on the reactivity, topology and bioactivity of Fluazinam using density functional theory |
| title_sort | analyses on the reactivity topology and bioactivity of fluazinam using density functional theory |
| topic | DFT Topology analysis Molecular docking |
| url | http://www.sciencedirect.com/science/article/pii/S2667022423001482 |
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