Issue 27, 2021

Development of potential therapeutics for pain treatment by inducing Sigma 1 receptor antagonism – in silico approach

Abstract

Sigma 1 receptor antagonism is deemed a promising pain treatment approach. This research paper outlines conformational-independent QSAR modeling for a range of compounds which serve as Sigma 1 receptor antagonists. The SMILES notation and the local molecular graph invariants were utilized as descriptors for building conformation-independent QSAR models, with the Monte Carlo optimization method serving as a model developer. For the purpose of testing the developed models’ quality, robustness, and predictability, various statistical methods were employed, including the ideality of correlation index. The results obtained were good. The molecular fragments accounting for the increase/decrease of the examined activity were defined and used for the computer-aided design of new compounds in order to determine their potential as analgesics. The final assessment of the developed QSAR models, as well as of the designed inhibitors, was performed with the use of molecular docking studies, highlighting exceptional correlation with the QSAR modeling results.

Graphical abstract: Development of potential therapeutics for pain treatment by inducing Sigma 1 receptor antagonism – in silico approach

Supplementary files

Article information

Article type
Paper
Submitted
21 Feb 2021
Accepted
08 Jun 2021
First published
08 Jun 2021

New J. Chem., 2021,45, 12286-12295

Development of potential therapeutics for pain treatment by inducing Sigma 1 receptor antagonism – in silico approach

V. Perić, M. Golubović, M. Lazarević, V. Marjanović, T. Kostić, M. Đorđević, D. Milić and A. M. Veselinović, New J. Chem., 2021, 45, 12286 DOI: 10.1039/D1NJ00883H

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements