In silico QSAR and molecular docking simulation of some novel aryl sulfonamide derivatives as inhibitors of H5N1 influenza A virus subtype
Abstract Background This research provides a comprehensive analysis of QSAR modeling performed on 25 aryl sulfonamide derivatives to predict their effective concentration (EC50) against H5N1 influenza A virus by using some numerical information derived from structural and chemical features (descript...
Main Authors: | , , |
---|---|
Format: | Article |
Language: | English |
Published: |
SpringerOpen
2020-01-01
|
Series: | Beni-Suef University Journal of Basic and Applied Sciences |
Subjects: | |
Online Access: | https://doi.org/10.1186/s43088-019-0023-y |
id |
doaj-4ca7b41208214c71a3efe63c52badaf2 |
---|---|
record_format |
Article |
spelling |
doaj-4ca7b41208214c71a3efe63c52badaf22021-01-24T12:03:33ZengSpringerOpenBeni-Suef University Journal of Basic and Applied Sciences2314-85432020-01-019111210.1186/s43088-019-0023-yIn silico QSAR and molecular docking simulation of some novel aryl sulfonamide derivatives as inhibitors of H5N1 influenza A virus subtypeMustapha Abdullahi0Gideon Adamu Shallangwa1Adamu Uzairu2Faculty of Physical Sciences, Chemistry Department, Ahmadu Bello UniversityFaculty of Physical Sciences, Chemistry Department, Ahmadu Bello UniversityFaculty of Physical Sciences, Chemistry Department, Ahmadu Bello UniversityAbstract Background This research provides a comprehensive analysis of QSAR modeling performed on 25 aryl sulfonamide derivatives to predict their effective concentration (EC50) against H5N1 influenza A virus by using some numerical information derived from structural and chemical features (descriptors) of the compounds to generate a statistically significant model. Subsequently, the molecular docking simulations were done so as to determine the binding modes of some potent ligands in the dataset with the M2 proton channel protein of the H5N1 influenza A virus as the target. Results In building the QSAR model, the genetic algorithm task was employed in the variable selection of the descriptors which are used to form the multi-linear regression equation. The model with descriptors, RDF100m, nO, and RDF45p, showed satisfactory internal and external validation parameters (R 2 train = 0.72963, R 2 adjusted = 0.67169, Q 2 cv = 0.598, Rpred2= $$ {R}_{\mathrm{pred}}^2= $$ 0.67295, R 2 test = 0.6860) which passed the model criteria of acceptability. Docking simulation results of the more potent compounds (ligands 2, 3, and 8) revealed the formation of hydrophobic and hydrogen bonds with the binding pockets of M2 protein of influenza A virus. Conclusion The results in this study can help to advance the research in designing (in silico design) and synthesis of more potent aryl sulfonamides derivatives against H5N1 influenza virus.https://doi.org/10.1186/s43088-019-0023-yGenetic algorithmMulti-linear regressionModelBinding scoreHydrogen bond |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Mustapha Abdullahi Gideon Adamu Shallangwa Adamu Uzairu |
spellingShingle |
Mustapha Abdullahi Gideon Adamu Shallangwa Adamu Uzairu In silico QSAR and molecular docking simulation of some novel aryl sulfonamide derivatives as inhibitors of H5N1 influenza A virus subtype Beni-Suef University Journal of Basic and Applied Sciences Genetic algorithm Multi-linear regression Model Binding score Hydrogen bond |
author_facet |
Mustapha Abdullahi Gideon Adamu Shallangwa Adamu Uzairu |
author_sort |
Mustapha Abdullahi |
title |
In silico QSAR and molecular docking simulation of some novel aryl sulfonamide derivatives as inhibitors of H5N1 influenza A virus subtype |
title_short |
In silico QSAR and molecular docking simulation of some novel aryl sulfonamide derivatives as inhibitors of H5N1 influenza A virus subtype |
title_full |
In silico QSAR and molecular docking simulation of some novel aryl sulfonamide derivatives as inhibitors of H5N1 influenza A virus subtype |
title_fullStr |
In silico QSAR and molecular docking simulation of some novel aryl sulfonamide derivatives as inhibitors of H5N1 influenza A virus subtype |
title_full_unstemmed |
In silico QSAR and molecular docking simulation of some novel aryl sulfonamide derivatives as inhibitors of H5N1 influenza A virus subtype |
title_sort |
in silico qsar and molecular docking simulation of some novel aryl sulfonamide derivatives as inhibitors of h5n1 influenza a virus subtype |
publisher |
SpringerOpen |
series |
Beni-Suef University Journal of Basic and Applied Sciences |
issn |
2314-8543 |
publishDate |
2020-01-01 |
description |
Abstract Background This research provides a comprehensive analysis of QSAR modeling performed on 25 aryl sulfonamide derivatives to predict their effective concentration (EC50) against H5N1 influenza A virus by using some numerical information derived from structural and chemical features (descriptors) of the compounds to generate a statistically significant model. Subsequently, the molecular docking simulations were done so as to determine the binding modes of some potent ligands in the dataset with the M2 proton channel protein of the H5N1 influenza A virus as the target. Results In building the QSAR model, the genetic algorithm task was employed in the variable selection of the descriptors which are used to form the multi-linear regression equation. The model with descriptors, RDF100m, nO, and RDF45p, showed satisfactory internal and external validation parameters (R 2 train = 0.72963, R 2 adjusted = 0.67169, Q 2 cv = 0.598, Rpred2= $$ {R}_{\mathrm{pred}}^2= $$ 0.67295, R 2 test = 0.6860) which passed the model criteria of acceptability. Docking simulation results of the more potent compounds (ligands 2, 3, and 8) revealed the formation of hydrophobic and hydrogen bonds with the binding pockets of M2 protein of influenza A virus. Conclusion The results in this study can help to advance the research in designing (in silico design) and synthesis of more potent aryl sulfonamides derivatives against H5N1 influenza virus. |
topic |
Genetic algorithm Multi-linear regression Model Binding score Hydrogen bond |
url |
https://doi.org/10.1186/s43088-019-0023-y |
work_keys_str_mv |
AT mustaphaabdullahi insilicoqsarandmoleculardockingsimulationofsomenovelarylsulfonamidederivativesasinhibitorsofh5n1influenzaavirussubtype AT gideonadamushallangwa insilicoqsarandmoleculardockingsimulationofsomenovelarylsulfonamidederivativesasinhibitorsofh5n1influenzaavirussubtype AT adamuuzairu insilicoqsarandmoleculardockingsimulationofsomenovelarylsulfonamidederivativesasinhibitorsofh5n1influenzaavirussubtype |
_version_ |
1724326456675270656 |