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Title: | QSAR, docking, and molecular dynamics simulation studies of sigmacidins as antimicrobials against Streptococci | Authors: | Ye, J Yang, X Ma, C |
Issue Date: | Apr-2022 | Source: | International journal of molecular sciences, Apr. 2022, v. 23, no. 8, 4085 | Abstract: | Streptococci are a family of bacterial species significantly affecting human health. In addition, environmental Streptococci represent one of the major causes of diverse livestock diseases. Due to antimicrobial resistance, there is an urgent need for novel antimicrobial agent discovery against Streptococci. We discovered a class of benzoic acid derivatives named sigmacidins inhibiting the bacterial RNA polymerase-σ factor interaction and demonstrating excellent antimicrobial activity against Streptococci. In this work, a combinational computer approach was applied to gain insight into the structural basis and mechanism of action of sigmacidins as antimicrobials against Streptococcus pneumoniae. Both two-and three-dimensional quantitative structure-active relationships (2D and 3D QSAR) of sigmacidins displayed good predictive ability. Moreover, molecular docking and molecular dynamics simulation studies disclosed possible contacts between the inhibitors and the protein. The results obtained in this study provided understanding and new directions to the further optimizations of sigmacidins as novel antimicrobials. | Keywords: | Antimicrobials MD simulation QSAR Streptococci |
Publisher: | Molecular Diversity Preservation International (MDPI) | Journal: | International journal of molecular sciences | ISSN: | 1661-6596 | EISSN: | 1422-0067 | DOI: | 10.3390/ijms23084085 | Rights: | © 2022 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). The following publication Ye, J., Yang, X., & Ma, C. (2022). QSAR, Docking, and Molecular Dynamics Simulation Studies of Sigmacidins as Antimicrobials against Streptococci. International journal of molecular sciences, 23(8), 4085. is available at https://doi.org/10.3390/ijms23084085 |
Appears in Collections: | Journal/Magazine Article |
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ijms-23-04085-v2.pdf | 4.61 MB | Adobe PDF | View/Open |
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