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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/128/12/1933-1942

    • Keywords

       

      N '-(adamantan-2-ylidene)benzohydrazide; UV-Vis spectrum; molecular dynamics simulations; DFT calculations; multi-reference perturbation theory calculations; conformers.

    • Abstract

       

      The molecular dynamics simulations of the structure of the N'-(adamantan-2-ylidene)benzohydrazide followed by the quantum chemical calculations at the DFT level of theory have identified four stable conformers of this potential antibacterial agent in solution: one “central” cis- and three (“central”, “left” and “right”) trans-conformers. The UV-Vis absorption spectrum in the 220–320 nm region in the ethanol solution reveals two bands that can be primarily explained based on the ab initio calculations of the spectral characteristics of the “side” trans-conformers at the MRPT level of theory. However, the close energy values for thecalculated cis- S₁ ← S₀ and “side” trans- S₂ ← S₀ transitions cannot exclude the presence of cis-conformer in solution. Therefore, the data obtained show that the coexistence of both trans-conformers and cis-conformer should be taken into consideration when studying the pharmaceutical properties of the title molecule.

    • Author Affiliations

       

      ALEXANDER M ANDRIANOV1 IVAN A KASHYN1 VIKTOR M ANDRIANOV2 MAKSIM B SHUNDALAU3 ANTON V HLINISTY3 SERGEY V GAPONENKO2 3 ELENA V SHABUNYA -KLYACHKOVSKAYA2 ANNA MATSUKOVICH2 ABDUL-MALEK S AL- TAMIMI4 ALI A EL- EMAM5

      1. Institute of Bioorganic Chemistry, National Academy of Sciences of Belarus, 5/2 Kuprevich Str., 220141, Minsk, Belarus
      2. B.I. Stepanov Institute of Physics, National Academy of Sciences of Belarus, 68 Nezaležna´sci Ave., 220072, Minsk, Belarus
      3. Physics Department, Belarusian State University, 4 Nezaležna´sci Ave., 220030, Minsk, Belarus
      4. Department of Pharmaceutical Chemistry, College of Pharmacy, Salman Bin Abdulaziz University, Alkharj 11942, Saudi Arabia
      5. Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia

    • Dates

       
      Published
      7 December 2016
      Manuscript received
      22 July 2016
      Manuscript revised
      16 September 2016
      Accepted
      30 September 2016

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