Synthesis, X-ray Diffraction and Computational Druglikeness Evaluation of New Pyrrolo[1,2-a][1,10]Phenanthrolines Bearing a 9-Cyano Group-Reference-Cited by-同舟云学术

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

Published:2024-07-17 Issue:7 Volume:16 Page:911
ISSN:2073-8994
Container-title:Symmetry
language:en
Short-container-title:Symmetry

Author:

Cristea Mihaela¹,Popa Marcel Mirel¹^ORCID,Shova Sergiu²^ORCID,Gdaniec Maria³^ORCID,Stefaniu Amalia⁴^ORCID,Draghici Constantin¹,Raduca Mihai¹⁵^ORCID,Banu Nicoleta Doriana¹^ORCID,Dumitrascu Florea¹

Affiliation:

1. “C. D. Neniţescu” Institute of Organic and Supramolecular Chemistry, Romanian Academy, 202 B Splaiul Independenţei, 060023 Bucharest, Romania

2. Department of Inorganic Polymers, Petru Poni Institute of Macromolecular Chemistry, Aleea Grigore Ghica Vodă nr. 41A, 700487 Iaşi, Romania

3. Faculty of Chemistry, Adam Mickiewicz University, 61-614 Poznań, Poland

4. National Institute of Chemical Pharmaceutical Research and Development—ICCF, 112 Vitan Av., 031299 Bucharest, Romania

5. Inorganic Chemistry Department, Faculty of Chemistry, University of Bucharest, Regina Elisabeta Blvd., 4-12, 030018 Bucharest, Romania

Abstract

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.

Publisher

MDPI AG

Link

https://www.mdpi.com/2073-8994/16/7/911/pdf

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