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Volume 2, Issue 1
  • ISSN: 2210-299X
  • E-ISSN: 2210-3007
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Abstract

Background

The creation and development of novel chemical entities is made possible by numerous computer-aided drug design techniques. The ability to visualize the ligand-target interaction and forecast the important holding pocket locations and affinities of ligands to their intended macromolecules is made possible by pharmacophore-based drug design and understanding methodologies.

Objective

The aim of the current investigation was to find novel 2-chloroquinoline-3-carboxamide derivatives that target the Ephrin B4 (EPHB4) receptor to treat cancer.

Materials and Methods

Chem Axon Marvin Sketch 5.11.5 was used to create derivatives of 2-chloroquinoline-3-carboxamide. The physicochemical characteristics of compounds as well as their toxicity were predicted using SwissADME& the admet SAR online software’s. Molecular docking technology was used to examine the ligand-receptor interactions of 2-chloroquinoline-3-carboxamide derivatives with the target receptor (PDB- 6FNM) using a variety of software’s, including Autodock1.1.2,Procheck, ProtParam tool, Biovia Discovery Studio Visualizer v20.1.0.19295, MGL Tools 1.5.6, PyMOL, and were all included.

Results

All developed compounds were determined to be orally bioavailable, less toxic, and have acceptable pharmacokinetic properties according to studies. In comparison to the traditional medication Erdafitnib, all new compounds displayed higher docking scores.

Conclusion

The increase in binding energy and the number of H-bonds created by novel derivatives with interactions at distances below 3.40A0 provide a helpful starting point for formulating and synthesizing compounds that are most suitable for additional research. The application of the 2-chloroquinoline-3-carboxamide moiety as a potential new cancer treatment candidate is supported by its pharmacokinetics &toxicological profile, which may aid medicinal chemists in conducting more in-depth in vitro, chemical and pharmacological studies.

© 2024 The Author(s). Published by Bentham Science Publisher.
This is an open access article distributed under the terms of the Creative Commons Attribution 4.0 International Public License (CC-BY 4.0), a copy of which is available at: https://creativecommons.org/licenses/by/4.0/legalcode. This license permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
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Computational Molecular Docking and In-Silico, ADMET Prediction Studies of Quinoline Derivatives as EPHB4 Inhibitor
Curr. Indian Sci. 2, e2210299X265033 (2024); https://doi.org/10.2174/012210299X265033240116113623
/content/journals/cis/10.2174/012210299X265033240116113623
/content/journals/cis/10.2174/012210299X265033240116113623
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  • Article Type:     Research Article
Keyword(s): Binding affinity; EPHB4; H-bond; Molecular docking; Pharmacokinetics; Toxicological

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