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Dr. Monirah A. Al-shaikh

Associate Professor

Associate Professor

كلية العلوم
Office No. 240 Third Floor Building No. 5 Science Building King Saud University
publication
Journal Article
2022

Spectroscopic, Docking and MD Simulation Analysis of an Adamantane Derivative with Solvation Effects in Different Solvents

3-(Adamantan-1-yl)-4-(4-fluorophenyl)-1-f[4-(2-methyoxyphenyl)piprazin-
1yl]-methylg-4,5-dihydro-1H-1,2,4-triazole-5-thione (AFT) was synthesized
and spectroscopic investigations have been made experimentally and theoretically.
The electrostatic potential maps and frontier orbital visualizations
were used to comment of molecular polarity and stability in AFT. In AFT,
thione group, methoxyphenyl ring, and triazole are the strongest repulsion
and attractive reactive sites. The chemical descriptors in different solvents
and NLO properties are predicted. For different solvents and gas phase,
UV-vis theoretical spectra are being used to assess the electronic transition.
Solvation free energy in water (hydration free energy) indicates good solubility
of AFT in an aqueous medium, factor that corroborates the biological
activity, in as much as that bioorganic processes occur in aqueous
medium. Solvation produces a lowering of absorption in the UV-vis region.
After evaluating the drug likeness properties, the title compound was
examined for its analgesic activity by means of molecular docking and MD
simulations. The MD simulations and docking studies suggested inhibitory
activity against analgesic protein glutamate receptor.

Publication Work Type
Group of Research
Publisher Name
Polycyclic Aromatic Compounds
Pages
1-14
more of publication
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Abstract
Cancer is a broad category of disease that can affect virtually any organ or tissue in the body when abnormal cells grow
uncontrollably, invade surrounding tissue, and/or…

by Seham S. Alterary, Gamal A.E. Mostafa, Haitham Alrabiah, Monirah A. Al-Alshaikh, Maha F. El-Tohamy
2023
Published in:
Journal of Fluorescence
publications

3-(Adamantan-1-yl)-4-(4-fluorophenyl)-1-f[4-(2-methyoxyphenyl)piprazin-
1yl]-methylg-4,5-dihydro-1H-1,2,4-triazole-5-thione (AFT) was synthesized
and spectroscopic investigations have…

by Aamal A. Al-Mutairi, Y. Shyma Mary, Y. Sheena Mary, Sreejit Soman, Hanan M. Hassan, Monirah A. Al-Alshaikh & Ali A. El-Emam
2022
Published in:
Polycyclic Aromatic Compounds
publications

Nowadays, reverse osmosis is the most widely utilized strategy in membrane technology due to its continuous improvement. Recent studies have highlighted the importance of the surface…

by Seham S. Alterary, Raya M. Alyabes, Ahmed A. Alshahrani, and Monirah A. Al-Alshaikh.
2022
Published in:
Polymers