Crystal structure, spectral investigations, DFT and antimicrobial activity of brucinium benzilate (BBA)
| Autor: | S. Manivannan, K S Nagaraja, C Karnan, A Manikandan, V. Ragavendran |
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| Rok vydání: | 2021 |
| Předmět: |
Chemistry
Hydrogen bond Organic Chemistry Protonation Crystal structure Catalysis Computer Science Applications Inorganic Chemistry Crystal chemistry.chemical_compound Crystallography Computational Theory and Mathematics Intramolecular force Molecule Molecular orbital Ammonium Physical and Theoretical Chemistry |
| Zdroj: | Journal of molecular modeling. 27(8) |
| ISSN: | 0948-5023 |
| Popis: | The unreported Brucinium Benzilate (BBA) crystal and hirshfeld surface analysis indicated the influence of intramolecular hydrogen bonding network. The protonation of tertiary nitrogen occurs as it is most basic. The protonated N-H+ proton was observed at 7.08 ppm and the benzilate carbon COO- at 178.41 ppm. Molecular electrostatic potential (MEP) studies indicated the electron-rich and electron-deficient sites in the molecule for understanding BBA interaction with an enzyme. Frontier molecular orbital (FMO) studies indicated that it is thermodynamically stable and HOMO-LUMO energy gap was found to be 4.454 eV. The highest interaction as the energy (322.86 kcal/mol) between tertiary ammonium N(LP) and H+. The compound showed the inhibition of Bacillus cereus and Salmonella typhimurium bacteria. ADMET properties indicated that BBA has drug characteristics in binding plasma protein. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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