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Weak Noncovalent Interactions in Three Closely Related Adamantane-Linked 1,2,4-Triazole N-Mannich Bases: Insights from Energy Frameworks, Hirshfeld Surface Analysis, In Silico 11β-HSD1 Molecular Docking and ADMET Prediction.
Al-Wahaibi LH, Macías MA, Blacque O, Zondagh LS, Joubert J, Thamotharan S, Percino MJ, Mohamed AAB, El-Emam AA. Al-Wahaibi LH, et al. Among authors: el emam aa. Molecules. 2022 Oct 31;27(21):7403. doi: 10.3390/molecules27217403. Molecules. 2022. PMID: 36364230 Free PMC article.
N'-(Adamantan-2-yl-idene)thio-phene-2-carbohydrazide.
Kadi AA, Alanzi AM, El-Emam AA, Ng SW, Tiekink ER. Kadi AA, et al. Acta Crystallogr Sect E Struct Rep Online. 2011 Nov;67(Pt 11):o3127. doi: 10.1107/S1600536811044758. Epub 2011 Oct 29. Acta Crystallogr Sect E Struct Rep Online. 2011. PMID: 22220129 Free PMC article.
1-(Adamantan-1-yl)-3-(4-fluoro-phen-yl)thio-urea.
Demirtaş G, Dege N, Al-Shehri MM, El-Emam AA, El-Brollosy NR, Büyükgüngör O. Demirtaş G, et al. Acta Crystallogr Sect E Struct Rep Online. 2012 May 1;68(Pt 5):o1523. doi: 10.1107/S1600536812017515. Epub 2012 Apr 25. Acta Crystallogr Sect E Struct Rep Online. 2012. PMID: 22590389 Free PMC article.
N'-[(1E)-(4-Fluoro-phen-yl)methyl-idene]thio-phene-2-carbohydrazide.
Alanazi AM, Lahsasni S, El-Emam AA, Ng SW. Alanazi AM, et al. Acta Crystallogr Sect E Struct Rep Online. 2012 Feb 1;68(Pt 2):o314. doi: 10.1107/S1600536811056121. Epub 2012 Jan 11. Acta Crystallogr Sect E Struct Rep Online. 2012. PMID: 22346949 Free PMC article.
Vibrational spectra, NBO analysis, HOMO-LUMO and first hyperpolarizability of 2-{[(2-Methylprop-2-en-1-yl)oxy]methyl}-6-phenyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione, a potential chemotherapeutic agent based on density functional theory calculations.
Mary YS, El-Brollosy NR, El-Emam AA, Al-Deeb OA, Jojo PJ, Panicker CY, Van Alsenoy C. Mary YS, et al. Spectrochim Acta A Mol Biomol Spectrosc. 2014 Dec 10;133:449-56. doi: 10.1016/j.saa.2014.06.036. Epub 2014 Jun 14. Spectrochim Acta A Mol Biomol Spectrosc. 2014. PMID: 24973785
143 results