Next Article in Journal / Special Issue
New Mammalian Target of Rapamycin (mTOR) Modulators Derived from Natural Product Databases and Marine Extracts by Using Molecular Docking Techniques
Previous Article in Journal
Anticancer Activity of Fascaplysin against Lung Cancer Cell and Small Cell Lung Cancer Circulating Tumor Cell Lines
Previous Article in Special Issue
Eicosanoid Diversity of Stony Corals
Article Menu

Export Article

Open AccessArticle
Mar. Drugs 2018, 16(10), 384; https://doi.org/10.3390/md16100384

A Structure- and Ligand-Based Virtual Screening of a Database of “Small” Marine Natural Products for the Identification of “Blue” Sigma-2 Receptor Ligands

1
Department of Drug Sciences, University of Catania, V.le A. Doria, 95125 Catania, Italy
2
Department of Chemical Sciences, University of Catania, V.le A. Doria, 95125 Catania, Italy
*
Author to whom correspondence should be addressed.
Received: 1 October 2018 / Revised: 10 October 2018 / Accepted: 11 October 2018 / Published: 14 October 2018
(This article belongs to the Special Issue Marine Small-Molecule Bioactive Agents and Therapeutic Targets)
Full-Text   |   PDF [16325 KB, uploaded 14 October 2018]   |  

Abstract

Sigma receptors are a fascinating receptor protein class whose ligands are actually under clinical evaluation for the modulation of opioid analgesia and their use as positron emission tomography radiotracers. In particular, peculiar biological and therapeutic functions are associated with the sigma-2 (σ2) receptor. The σ2 receptor ligands determine tumor cell death through apoptotic and non-apoptotic pathways, and the overexpression of σ2 receptors in several tumor cell lines has been well documented, with significantly higher levels in proliferating tumor cells compared to quiescent ones. This acknowledged feature has found practical application in the development of cancer cell tracers and for ligand-targeting therapy. In this context, the development of new ligands that target the σ2 receptors is beneficial for those diseases in which this protein is involved. In this paper, we conducted a search of new potential σ2 receptor ligands among a database of 1517 “small” marine natural products constructed by the union of the Seaweed Metabolite and the Chemical Entities of Biological Interest (ChEBI) Databases. The structures were passed through two filters that were constituted by our developed two-dimensional (2D) and three-dimensional Quantitative Structure-Activity Relationship (3D-QSAR) statistical models, and successively docked upon a σ2 receptor homology model that we built according to the FASTA sequence of the σ2/TMEM97 (SGMR2_HUMAN) receptor. View Full-Text
Keywords: virtual screening; database marine products; sigma-2 receptor; sigma-2 receptor ligands virtual screening; database marine products; sigma-2 receptor; sigma-2 receptor ligands
Figures

Figure 1

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

Supplementary material

SciFeed

Share & Cite This Article

MDPI and ACS Style

Floresta, G.; Amata, E.; Barbaraci, C.; Gentile, D.; Turnaturi, R.; Marrazzo, A.; Rescifina, A. A Structure- and Ligand-Based Virtual Screening of a Database of “Small” Marine Natural Products for the Identification of “Blue” Sigma-2 Receptor Ligands. Mar. Drugs 2018, 16, 384.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Mar. Drugs EISSN 1660-3397 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top