Synthesis, pharmacological evaluation, DFT calculation, and theoretical investigation of spirocyclohexane derivatives.

Autor: Abdel Hamid AM; Department of Chemistry, Faculty of Science, Zagazig University, Zagazig 44519, Egypt., Amer AH; Department of Chemistry, Faculty of Science, Zagazig University, Zagazig 44519, Egypt., Assy MG; Department of Chemistry, Faculty of Science, Zagazig University, Zagazig 44519, Egypt., Zordok WA; Department of Chemistry, Faculty of Science, Zagazig University, Zagazig 44519, Egypt., Mouneir SM; Department of Pharmacology, Faculty of Veterinary Medicine, Cairo University, Cairo 12211, Egypt., El-Kalyoubi S; Department of Pharmaceutical Organic Chemistry, Faculty of Pharmacy (Girls), Al-Azhar University, Nasr City, Cairo 11651, Egypt., Shehab WS; Department of Chemistry, Faculty of Science, Zagazig University, Zagazig 44519, Egypt.
Jazyk: angličtina
Zdroj: Bioorganic chemistry [Bioorg Chem] 2023 Feb; Vol. 131, pp. 106280. Date of Electronic Publication: 2022 Nov 19.
DOI: 10.1016/j.bioorg.2022.106280
Abstrakt: Polycyclic structures fused at a central carbon are of great interest due to their appealing conformational features and their structural implications in biological systems. Although progress in the development of synthetic methodologies toward such structures has been impressive, the stereo selective construction of such quaternary stereo centers remains a significant challenge in the total synthesis of natural products. From the computational calculations by Density Functional Theory along with the B3LYP as basis set, It is obvious that the all studied compounds are soft molecules and η varied from 0.069 for compound (10) to 0.087 for compound (15), while the compound (14) is treated as hard molecule, the value of η is 0.102, also the electronic transition within the soft compounds is easy as indicated from the △E, the compound (10) is absolute soft according to the (σ = 14.49 eV), while the compound (14) is treated as hard compounds (σ = 9.804 eV). The newly formed compounds exhibited both anti-inflammatory and antioxidant activities on HRBC homolytic and membrane stabilization and DPPH scavenging percent, respectively.
Competing Interests: Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
(Copyright © 2022 Elsevier Inc. All rights reserved.)
Databáze: MEDLINE
Externí odkaz: