Synthesis and Biological Screening of New Cyano-Substituted Pyrrole Fused (Iso)Quinoline Derivatives

There is no author summary for this article yet. Authors can add summaries to their articles on ScienceOpen to make them more accessible to a non-specialist audience.

Abstract

Several new cyano-substituted derivatives with pyrrolo[1,2- a]quinoline and pyrrolo[2,1- a]isoquinoline scaffolds were synthesized by the [3 + 2] cycloaddition of (iso)quinolinium ylides to fumaronitrile. The cycloimmonium ylides reacted in situ as 1,3-dipoles with fumaronitrile to selectively form distinct final compounds, depending on the structure of the (iso)quinolinium salt. Eleven compounds were evaluated for their anticancer activity against a panel of 60 human cancer cell lines. The most potent compound 9a showed a broad spectrum of antiproliferative activity against cancer cell lines representing leukemia, melanoma and cancer of lung, colon, central nervous system, ovary, kidney, breast and prostate cancer. In vitro assays and molecular docking revealed tubulin interaction properties of compound 9a.

Related collections

Most cited references 46

Record: found
Abstract: found
Article: not found

AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading.

Oleg Trott, Arthur Olson (2010)

AutoDock Vina, a new program for molecular docking and virtual screening, is presented. AutoDock Vina achieves an approximately two orders of magnitude speed-up compared with the molecular docking software previously developed in our lab (AutoDock 4), while also significantly improving the accuracy of the binding mode predictions, judging by our tests on the training set used in AutoDock 4 development. Further speed-up is achieved from parallelism, by using multithreading on multicore machines. AutoDock Vina automatically calculates the grid maps and clusters the results in a way transparent to the user. Copyright 2009 Wiley Periodicals, Inc.

0 comments Cited 4754 times – based on 0 reviews      Review now

Bookmark

Record: found
Abstract: found
Article: found

Is Open Access

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

Marcus D Hanwell, Donald Curtis, David C Lonie … (2012)

Background The Avogadro project has developed an advanced molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible, high quality rendering, and a powerful plugin architecture. Typical uses include building molecular structures, formatting input files, and analyzing output of a wide variety of computational chemistry packages. By using the CML file format as its native document type, Avogadro seeks to enhance the semantic accessibility of chemical data types. Results The work presented here details the Avogadro library, which is a framework providing a code library and application programming interface (API) with three-dimensional visualization capabilities; and has direct applications to research and education in the fields of chemistry, physics, materials science, and biology. The Avogadro application provides a rich graphical interface using dynamically loaded plugins through the library itself. The application and library can each be extended by implementing a plugin module in C++ or Python to explore different visualization techniques, build/manipulate molecular structures, and interact with other programs. We describe some example extensions, one which uses a genetic algorithm to find stable crystal structures, and one which interfaces with the PackMol program to create packed, solvated structures for molecular dynamics simulations. The 1.0 release series of Avogadro is the main focus of the results discussed here. Conclusions Avogadro offers a semantic chemical builder and platform for visualization and analysis. For users, it offers an easy-to-use builder, integrated support for downloading from common databases such as PubChem and the Protein Data Bank, extracting chemical data from a wide variety of formats, including computational chemistry output, and native, semantic support for the CML file format. For developers, it can be easily extended via a powerful plugin mechanism to support new features in organic chemistry, inorganic complexes, drug design, materials, biomolecules, and simulations. Avogadro is freely available under an open-source license from http://avogadro.openmolecules.net.

0 comments Cited 1172 times – based on 0 reviews      Review now

Bookmark

Record: found
Abstract: found
Article: not found

The NCI60 human tumour cell line anticancer drug screen.

Robert Shoemaker (2006)

The US National Cancer Institute (NCI) 60 human tumour cell line anticancer drug screen (NCI60) was developed in the late 1980s as an in vitro drug-discovery tool intended to supplant the use of transplantable animal tumours in anticancer drug screening. This screening model was rapidly recognized as a rich source of information about the mechanisms of growth inhibition and tumour-cell kill. Recently, its role has changed to that of a service screen supporting the cancer research community. Here I review the development, use and productivity of the screen, highlighting several outcomes that have contributed to advances in cancer chemotherapy.

0 comments Cited 776 times – based on 0 reviews      Review now

Bookmark

All references

Author and article information

Contributors

Vincenzo Piccialli: Role: Academic Editor

Journal

Journal ID (nlm-ta): Molecules

Journal ID (iso-abbrev): Molecules

Journal ID (publisher-id): molecules

Title: Molecules

Publisher: MDPI

ISSN (Electronic): 1420-3049

Publication date (Electronic): 03 April 2021

Publication date Collection: April 2021

Volume: 26

Issue: 7

Electronic Location Identifier: 2066

Affiliations

[1 ]Department of Chemistry, Faculty of Chemistry, Alexandru Ioan Cuza University of Iași, 11 Carol I, 700506 Iași, Romania; roxana.amarandi@ 123456chem.uaic.ro (R.-M.A.); ionelm@ 123456uaic.ro (I.I.M.)

[2 ]“Petru Poni” Institute of Macromolecular Chemistry of Romanian Academy, 41A Grigore Ghica Voda Alley, 700487 Iași, Romania

[3 ]TRANSCEND Research Center, Regional Institute of Oncology, 2-4 General Henri Mathias Berthelot Street, 700483 Iași, Romania

Author notes

[* ]Correspondence: almatarneh.cristina@ 123456icmpp.ro (C.M.A.-M.); rdanac@ 123456uaic.ro (R.D.)

Author information

Roxana-Maria Amărandi https://orcid.org/0000-0002-9937-6539

Ionel I. Mangalagiu https://orcid.org/0000-0002-4632-5076

Ramona Danac https://orcid.org/0000-0003-4370-5353

Article

Publisher ID: molecules-26-02066

DOI: 10.3390/molecules26072066

PMC ID: 8038376

PubMed ID: 33916806

SO-VID: 9114d950-b3bb-47af-8c0b-d826011a88c9

License:

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license ( https://creativecommons.org/licenses/by/4.0/).

Synthesis and Biological Screening of New Cyano-Substituted Pyrrole Fused (Iso)Quinoline Derivatives

Read this article at

Abstract

Related collections

Synthesis of 2-trifluoromethylated piperidines and azepanes

Most cited references 46

AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading.

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

The NCI60 human tumour cell line anticancer drug screen.

Author and article information

Contributors

Journal

Affiliations

Author notes

Author information

Article

History

Categories

Comments

Comment on this article

Similar content 115

Cited by 5

Most referenced authors 1,015