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Synthesis, pharmacological evaluation, DFT calculation, and theoretical investigation of spirocyclohexane derivatives
Faculty
Science
Year:
2023
Type of Publication:
ZU Hosted
Pages:
Authors:
weSam Saber Mohammed Shehab
Staff Zu Site
Abstract In Staff Site
Journal:
Bioorganic Chemistry elsevire
Volume:
Keywords :
Synthesis, pharmacological evaluation, , calculation, , theoretical investigation
Abstract:
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.
Author Related Publications
weSam Saber Mohammed Shehab, "Novel saccharin analogs as promising antibacterial and anticancer agents: synthesis, DFT, POM analysis, molecular docking, molecular dynamic simulations, and cell-based assay", Frontiers, 2022
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weSam Saber Mohammed Shehab, "Synthesis,Characterization and Evaluation of the Anticancer and Antimicrobial Activities of Some Novel Benzazole and Benzazine Derivatives", Council for Innovative Research, 2013
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weSam Saber Mohammed Shehab, "Synthesis and Electrochemical Behavior of Some New Pyridazine Derivatives", International Journal of Basic and Applied Sciences, 1 (3) (2012) 202-218, 2012
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weSam Saber Mohammed Shehab, "Synthesis of some new S‐glycosyl pyrimidine and condensed pyrimidine derivatives", European Journal of Chemistry, 2012
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weSam Saber Mohammed Shehab, "Nanoparticles of manganese oxides as efficient catalyst for the synthesis of pyrano[2,3‑d]pyrimidine derivatives and their complexes as potent protease inhibitors", Journal of the Iranian Chemical Society, 2018
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Department Related Publications
Mohamed Gamal Helmy Mohamed Abdelwahed, "Electronic Properties of Organic Complexes. 2. Reactive Azodyes", Spain, 1993
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Mohamed Gamal Helmy Mohamed Abdelwahed, "Electrical Behaviour of some Azodye Mixed Ligand with Gd3+ and Er3+. b", Peru, 1994
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Atef Mohamed AbdelHamid Ali Hassn, "heterocyclization of thiouracil derivative: synthesis of thiazolopyrimidines, tetrazolopyrimidines and triazolopyrimidines of potential biological activity", elsevier, 2015
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Haitham Mahmoud Amin Hassan Ashry, ". Electrochemical response of natural and induced passivation of high strength duplex stainless steels in alkaline media", Journal of Solid State Electrochemistry, 2012
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Mohammed Aref Awad Allah Abu Zyd, "Synergistic positive effects of nano barium silicate on the hydration rate and phase composition of alkali-activated slag", Elsevier, 2022
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