دورية أكاديمية
MOLECULAR IODINE CATALYZED SOLVENT FREE ONE POT SYNTHESIS, CHARACTERIZATION, INSILICO ADME, hERG ANALYSIS, MOLECULAR DOCKING STUDIES AND DFT ANALYSIS OF 2- SUBSTITUTED 4,5-DIPHENYL-1H-IMIDAZOLE DERIVATIVES.
| العنوان: | MOLECULAR IODINE CATALYZED SOLVENT FREE ONE POT SYNTHESIS, CHARACTERIZATION, INSILICO ADME, hERG ANALYSIS, MOLECULAR DOCKING STUDIES AND DFT ANALYSIS OF 2- SUBSTITUTED 4,5-DIPHENYL-1H-IMIDAZOLE DERIVATIVES. |
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| المؤلفون: | K., Pruthviraj, T. N., Lohith, M., Yeshwanth, G. H., Usha, H. V., Vanajakshi, K. B., Venugopal, G., Krishnaswamy, G., Shivaraja, Zohra, Fathima, M. A., Sridhar, S., Sreenivasa |
| المصدر: | Journal of Advanced Scientific Research; Nov2021, Vol. 12 Issue 4, p211-229, 19p |
| مصطلحات موضوعية: | MOLECULAR docking, IMIDAZOLES, DIPHENYL |
| مستخلص: | In the present investigation, a series of 2-substituted 4,5-Diphenyl-1H-imidazoles (3a-f) were prepared via one pot Debus-Radziszwski multicomponent condensation reaction using molecular iodine as a catalyst. Synthesis involves one pot reaction of benzil and substituted aromatic aldehydes (2a-e) in the presence of ammonium acetate and molecular iodine as catalyst under the solvent free grinding technique. The structures of the compounds were established based on multi nuclear NMR (¹H &13C) spectral data and mass spectrometry. These compounds were subjected to in- silico ADMETox evaluation, hERG analysis, and molecular docking studies to evaluate their potency as antibacterial, antifungal, anti-inflammatory, and antimycobacterial. Molecular physicochemical properties were analyzed using density functional theory (DFT), molecular electrostatic potential (MEP) studies and reduced density gradient analysis. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: | Complementary Index |
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