Designing of phenol-based β−carbonic anhydrase1 inhibitors through QSAR, molecular docking, and MD simulation approach

Designing of phenol-based β−carbonic anhydrase1 inhibitors through QSAR, molecular docking,... Tuberculosis (Tb) is an airborne infectious disease caused by Mycobacterium tuberculosis. Beta-carbonic anhydrase 1 (β-CA1) has emerged as one of the potential targets for new antitubercular drug development. In this work, three-dimensional quantitative structure–activity relationships (3D-QSAR), molecular docking, and molecular dynamics (MD) simulation approaches were performed on a series of natural and synthetic phenol-based β-CA1 inhibitors. The developed 3D-QSAR model (r 2 = 0.94, q 2 = 0.86, and pred_r2 = 0.74) indicated that the steric and electrostatic factors are important parameters to modulate the bioactivity of phenolic compounds. Based on this indication, we designed 72 new phenolic inhibitors, out of which two compounds (D25 and D50) effectively stabilized β-CA1 receptor and, thus, are potential candidates for new generation antitubercular drug discovery program. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png 3 Biotech Springer Journals

Designing of phenol-based β−carbonic anhydrase1 inhibitors through QSAR, molecular docking, and MD simulation approach

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Publisher
Springer Journals
Copyright
Copyright © 2018 by Springer-Verlag GmbH Germany, part of Springer Nature
Subject
Chemistry; Biotechnology; Agriculture; Cancer Research; Bioinformatics; Stem Cells; Biomaterials
ISSN
2190-572X
eISSN
2190-5738
D.O.I.
10.1007/s13205-018-1278-z
Publisher site
See Article on Publisher Site

Abstract

Tuberculosis (Tb) is an airborne infectious disease caused by Mycobacterium tuberculosis. Beta-carbonic anhydrase 1 (β-CA1) has emerged as one of the potential targets for new antitubercular drug development. In this work, three-dimensional quantitative structure–activity relationships (3D-QSAR), molecular docking, and molecular dynamics (MD) simulation approaches were performed on a series of natural and synthetic phenol-based β-CA1 inhibitors. The developed 3D-QSAR model (r 2 = 0.94, q 2 = 0.86, and pred_r2 = 0.74) indicated that the steric and electrostatic factors are important parameters to modulate the bioactivity of phenolic compounds. Based on this indication, we designed 72 new phenolic inhibitors, out of which two compounds (D25 and D50) effectively stabilized β-CA1 receptor and, thus, are potential candidates for new generation antitubercular drug discovery program.

Journal

3 BiotechSpringer Journals

Published: May 14, 2018

References

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