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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: macias ma. Molecules. 2022 Oct 31;27(21):7403. doi: 10.3390/molecules27217403. Molecules. 2022. PMID: 36364230 Free PMC article.
Studies via X-ray analysis on intermolecular interactions and energy frameworks based on the effects of substituents of three 4-aryl-2-methyl-1H-imidazoles of different electronic nature and their in vitro antifungal evaluation.
Macías MA, Elejalde NR, Butassi E, Zacchino S, Portilla J. Macías MA, et al. Acta Crystallogr C Struct Chem. 2018 Nov 1;74(Pt 11):1447-1458. doi: 10.1107/S2053229618014109. Epub 2018 Oct 23. Acta Crystallogr C Struct Chem. 2018. PMID: 30398201
Novel complexes with ONNO tetradentate coumarin schiff-base donor ligands: x-ray structures, DFT calculations, molecular dynamics and potential anticarcinogenic activity.
Mestizo PD, Narváez DM, Pinzón-Ulloa JA, Di Bello DT, Franco-Ulloa S, Macías MA, Groot H, Miscione GP, Suescun L, Hurtado JJ. Mestizo PD, et al. Among authors: macias ma. Biometals. 2021 Feb;34(1):119-140. doi: 10.1007/s10534-020-00268-8. Epub 2020 Nov 13. Biometals. 2021. PMID: 33185808
58 results