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Current Computer-Aided Drug Design

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ISSN (Print): 1573-4099
ISSN (Online): 1875-6697

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Research Article

In vivo, in vitro and Molecular Modelling Analysis of Isoquercetin, Roseoside, Coreximine, Anonaine, and Arianacin Molecules

Author(s): Fatma Kübra Ata, Fahriye Ercan and Serap Yalcin Azarkan*

Volume 18, Issue 3, 2022

Published on: 15 August, 2022

Page: [168 - 184] Pages: 17

DOI: 10.2174/1573409918666220509213313

Price: $65

Abstract

Introduction: Annona muricata is a member of the Annonaceae family. This plant has a high concentration of acetogenin, which gives it excellent therapeutic property. Researchers have tested this miraculous herb in breast cancer cells treatment and observed that it could be a source of anti-cancer agents. The proposed study focused on screening the anticancer biological activity of Annona muricata plant by using the in vitro, in vivo, and in silico methods.

Methods: In in vitro analysis, the IC50 was determined on two-dimensional and three-dimensional breast cancer cells. 2D cells were cultured on flat dishes typically made of plastic, while 3D cells were cultured using the hanging drop method. In in vivo analysis, Drosophila melanogaster was preferred, and the LC50 was determined. In in silico analysis, molecular docking studies have been carried out on the different classes of Annona muricata acetogenins against the target proteins. Nearly, five acetogenins were selected from the literature, and docking was performed against human Bcl-2, Bad and Akt-1 proteins.

Results: In vitro and in vivo results revealed the IC50 value of 2D MDA-MB-231 cells as 330 μg.mℓ-1, of 2D MCF-7 cells as290 μg.mℓ-1, and of 3D MCF-7 and MDA-MB-231 cells about 0.005 g.mℓ-1; the LC50 value of Drosophila melanogaster was determined as 0.1 g.mℓ-1. In silico results revealed that the docked complex formed by Isoquercetin showed better binding affinity towards target proteins.

Conclusion: As a result of the analysis, the Annona muricata plant has been observed to be effective against cancer and likely to be a potential drug.

Keywords: Annona muricata, 2D-3D cell culture, Drosophila melanogaster, breast cancer, molecular docking, cancer.

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