Synthesis, X-ray Diffraction and Computational Druglikeness Evaluation of New Pyrrolo[1,2-a][1,10]Phenanthrolines Bearing a 9-Cyano Group

Autor:	Mihaela Cristea, Marcel Mirel Popa, Sergiu Shova, Maria Gdaniec, Amalia Stefaniu, Constantin Draghici, Mihai Raduca, Nicoleta Doriana Banu, Florea Dumitrascu
Jazyk:	angličtina
Rok vydání:	2024
Předmět:	pyrrolo[1 2-a][1 10]phenanthroline 1 3-dipolar cycloaddition crystal structure helical chirality DFT druglikeness Mathematics QA1-939
Zdroj:	Symmetry, Vol 16, Iss 7, p 911 (2024)
Druh dokumentu:	article
ISSN:	2073-8994
DOI:	10.3390/sym16070911
Popis:	New 9-cyano-pyrrolo[1,2-a][1,10]phenanthrolines 5a–d, obtained by a 1,3-dipolar cycloaddition reaction between the corresponding N-ylides of 1,10-phenanthrolinium bromides 2a–d, generated in situ and acrylonitrile as a dipolarophile, were investigated by single-crystal X-ray diffraction and computational studies to assess their druglikeness and evaluate their structure-activity properties. The non-covalent interactions present within the supramolecular landscape of the new 9-cyano-pyrrolo[1,2-a][1,10]phenanthrolines were correlated with the SAR investigations with the aim of estimating the propensity for bioactivity in these compounds.
Databáze:	Directory of Open Access Journals
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