Antilymphoma activities of benzo bisthiazole derivative by molecular docking, impact of solvation, quantum chemical study, and spectroscopic (FT-IR, UV, NMR) investigation

Undiandeye, Uzitem J.; Inah, Bassey E.; Godfrey, Obinna C.; Emori, Wilfred; Anna, Imojara; Okoro, Bernard C.; Gber, Terkumbur E.; Ejiofor, Emmanuel U.; Louis, Hitler

doi:10.1016/j.chphi.2023.100290

Chemical Physics Impact

2023

DOI: 10.1016/j.chphi.2023.100290

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Antilymphoma activities of benzo bisthiazole derivative by molecular docking, impact of solvation, quantum chemical study, and spectroscopic (FT-IR, UV, NMR) investigation

Uzitem J. Undiandeye,

Bassey E. Inah,

Obinna C. Godfrey

et al.

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Cited by 7 publications

References 65 publications

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Novel Benzothiazole–Benzonitrile‐Based Fluorescent Chromophore: Synthesis, DFT, Antimicrobial Properties

Nami,

Hossan

2024

Luminescence

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The synthetic strategy for the benzothiazole–benzonitrile chromophore 6 involved three sequences of reactions. It was initiated by condensation of 2‐amino‐4‐nitrothiophenol (2) with 4‐(piperidin‐1‐yl)benzaldehyde (1) to produce the corresponding 5‐nitrobenzothiazole compound 3 followed by reduction of compound 3 into the 5‐aminobenzothiazole compound 4 and then ended by condensation of 5‐aminobenzothiazole compound 4 with 4‐formylbenzonitrile (5). The chromophore's absorption and emission spectra have been measured in EtOH and presented good Stokes' shift ( = 8363 cm−1). The DFT configuration of the frontier molecular orbits in gas and solvated ground state (So) were compared with the solvated excited state (S1). The synthesized chromophore 6 was assessed for its antimicrobic properties against a group of bacterial and fungal strains. The minimum inhibitory concentration (MIC) values were determined using standard broth microdilution assay. Notably, chromophore 6 exhibited remarkable MIC values against Staphylococcus aureus and Escherichia coli (< 48 and < 118 μg/mL). Regarding the antibacterial effectiveness against both S. aureus and E. coli, molecular docking was performed to simulate their binding interactions with two protein structures, PDB:2eg7 and PDB:3u2k. The SwissADME study has been applied to explore the pharmacokinetic and pharmacodynamic characteristics of chromophore 6.

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Novel Benzothiazole–Benzonitrile‐Based Fluorescent Chromophore: Synthesis, DFT, Antimicrobial Properties

Nami,

Hossan

2024

Luminescence

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Molecular Simulation of the Effect of Electron Donor/Acceptor Groups on Fluvoxamine/Serotonin Interactions as a Strategy for COVID‐19 Mitigation

Hadi,

Louis,

Jafari

et al. 2023

ChemistrySelect

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Fluvoxamine has been proven in studies to improve the immune system by reabsorbing serotonin and to be beneficial in limiting the spread of covid‐19 (in the early stages of the disease). The interaction between pristine fluvoxamine drug and serotonin, as well as the interaction between NO2/NH2 doped fluvoxamine drug and serotonin, was investigated in this work using the quantum theory of atom in the molecule (QTAIM) and density‐functional theory (DFT) at the B3LYP/6‐311+G (d,p) (gas phase and water media) computational level. The NH2 and NO2 doping on fluvoxamine significantly increased the adsorption energy of serotonin and improved the dipole moment, solvent energy, chemical hardness/softness, and charge/energy transfer. On the other hand, according to the results of this study, NH2 doping compared to NO2 had no significant effect on the electronic properties such as HOMO/LUMO orbital energy and its gap. From the results, the binding energy of the most stable structure (Complex‐A) was measured to be 12.59 and 11.65 kcal/mol. Based on the electronic structure analysis, an assessment of the stability of the studied systems in the gas phase reveals the following trend: Fluvoxamine‐NH2>Fluvoxamine‐NO2>Fluvoxamine‐NH2/Ser>Fluvoxamine‐NO2/Ser, with corresponding energy gaps of 4.12, 2.65, 1.98, and 1.63 eV, respectively. Therefore, NH2 doping on fluvoxamine is a harmless electronic interaction and does not significantly change the properties of the drug. It seems that increasing the absorption energy by doping the NH2 functional group can help reduce the therapeutic dose and make fluvoxamine more effective.

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Synthesis, characterization, DFT studies, and in silico biological evaluation of novel dipeptide-sulphonamide derivatives against Helicobacter pylori receptors

Ekoh,

Anyanwu,

Asogwa

et al. 2024

J IRAN CHEM SOC

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Antilymphoma activities of benzo bisthiazole derivative by molecular docking, impact of solvation, quantum chemical study, and spectroscopic (FT-IR, UV, NMR) investigation

Cited by 7 publications

References 65 publications

Novel Benzothiazole–Benzonitrile‐Based Fluorescent Chromophore: Synthesis, DFT, Antimicrobial Properties

Novel Benzothiazole–Benzonitrile‐Based Fluorescent Chromophore: Synthesis, DFT, Antimicrobial Properties

Molecular Simulation of the Effect of Electron Donor/Acceptor Groups on Fluvoxamine/Serotonin Interactions as a Strategy for COVID‐19 Mitigation

Synthesis, characterization, DFT studies, and in silico biological evaluation of novel dipeptide-sulphonamide derivatives against Helicobacter pylori receptors

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