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Multi-Target QSAR and Docking Study of Steroids Binding to Corticosteroid-Binding Globulin and Sex Hormone-Binding Globulin

Authorized Users Only
2012
Authors
Nikolić, Katarina
Filipić, Slavica
Agbaba, Danica
Article (Published version)
Metadata
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Abstract
The QSAR and docking studies were performed on fifty seven steroids with binding affinities for corticosteroid-binding globulin (CBG) and eighty four steroids with binding affinities for sex hormone-binding globulin (SHBG). Since the steroidal compounds have binding affinity for both CBG and SHBG, multi-target QSAR approach was employed to establish a unique QSAR method for simultaneous evaluation of the CBG and SHBG binding affinities. The constitutional, geometrical, physico-chemical and electronic descriptors were computed for the examined structures by use of the Chem3D Ultra 7.0.0, the Dragon 6.0, the MOPAC2009, and the Chemical Descriptors Library (CDL) program. Partial least squares regression (PLSR) has been applied for selection of the most relevant molecular descriptors and QSAR models building. The QSAR (SHGB) model, QSAR model (CBG), and multi-target QSAR model (CBG, SHBG) were created. The multi-target QSAR model (CBG and SHBG) was found to be more effective in describing ...the CBG and SHBG affinity of steroids in comparison to the one target models (QSAR (SHGB) model, QSAR model (CBG)). The multi-target QSAR study indicated the importance of the electronic descriptor (Mor16v), steric/symmetry descriptors (Eig06_EA(ed)), 2D autocorrelation descriptor (GATS4m), distance distribution descriptor (RDF045m), and atom type fingerprint descriptor (CDL-ATFP 253) in describing the CBG and SHBG affinity of steroidal compounds. Results of the created multi-target QSAR model were in accordance with the performed docking studies. The theoretical study defined physicochemical, electronic and structural requirements for selective and effective binding of steroids to the CBG and SHBG active sites.

Keywords:
Multi-target QSAR / docking / corticosteroid-binding globulin / sex-hormone-binding globulin / steroid-protein interaction / pharmacodynamic / distribution
Source:
Current Computer-aided Drug Design, 2012, 8, 4, 296-308
Publisher:
  • Bentham Science Publ Ltd, Sharjah
Funding / projects:
  • Synthesis, Quantitative Structure and Activity Relationship, Physico-Chemical Characterisation and Analysis of Pharmacologically Active Substances (RS-172033)

DOI: 10.2174/157340912803519642

ISSN: 1573-4099

PubMed: 22242800

WoS: 000310059300004

Scopus: 2-s2.0-84870218464
[ Google Scholar ]
7
7
URI
https://farfar.pharmacy.bg.ac.rs/handle/123456789/1628
Collections
  • Radovi istraživača / Researchers’ publications
Institution/Community
Pharmacy
TY  - JOUR
AU  - Nikolić, Katarina
AU  - Filipić, Slavica
AU  - Agbaba, Danica
PY  - 2012
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/1628
AB  - The QSAR and docking studies were performed on fifty seven steroids with binding affinities for corticosteroid-binding globulin (CBG) and eighty four steroids with binding affinities for sex hormone-binding globulin (SHBG). Since the steroidal compounds have binding affinity for both CBG and SHBG, multi-target QSAR approach was employed to establish a unique QSAR method for simultaneous evaluation of the CBG and SHBG binding affinities. The constitutional, geometrical, physico-chemical and electronic descriptors were computed for the examined structures by use of the Chem3D Ultra 7.0.0, the Dragon 6.0, the MOPAC2009, and the Chemical Descriptors Library (CDL) program. Partial least squares regression (PLSR) has been applied for selection of the most relevant molecular descriptors and QSAR models building. The QSAR (SHGB) model, QSAR model (CBG), and multi-target QSAR model (CBG, SHBG) were created. The multi-target QSAR model (CBG and SHBG) was found to be more effective in describing the CBG and SHBG affinity of steroids in comparison to the one target models (QSAR (SHGB) model, QSAR model (CBG)). The multi-target QSAR study indicated the importance of the electronic descriptor (Mor16v), steric/symmetry descriptors (Eig06_EA(ed)), 2D autocorrelation descriptor (GATS4m), distance distribution descriptor (RDF045m), and atom type fingerprint descriptor (CDL-ATFP 253) in describing the CBG and SHBG affinity of steroidal compounds. Results of the created multi-target QSAR model were in accordance with the performed docking studies. The theoretical study defined physicochemical, electronic and structural requirements for selective and effective binding of steroids to the CBG and SHBG active sites.
PB  - Bentham Science Publ Ltd, Sharjah
T2  - Current Computer-aided Drug Design
T1  - Multi-Target QSAR and Docking Study of Steroids Binding to Corticosteroid-Binding Globulin and Sex Hormone-Binding Globulin
VL  - 8
IS  - 4
SP  - 296
EP  - 308
DO  - 10.2174/157340912803519642
ER  - 
@article{
author = "Nikolić, Katarina and Filipić, Slavica and Agbaba, Danica",
year = "2012",
abstract = "The QSAR and docking studies were performed on fifty seven steroids with binding affinities for corticosteroid-binding globulin (CBG) and eighty four steroids with binding affinities for sex hormone-binding globulin (SHBG). Since the steroidal compounds have binding affinity for both CBG and SHBG, multi-target QSAR approach was employed to establish a unique QSAR method for simultaneous evaluation of the CBG and SHBG binding affinities. The constitutional, geometrical, physico-chemical and electronic descriptors were computed for the examined structures by use of the Chem3D Ultra 7.0.0, the Dragon 6.0, the MOPAC2009, and the Chemical Descriptors Library (CDL) program. Partial least squares regression (PLSR) has been applied for selection of the most relevant molecular descriptors and QSAR models building. The QSAR (SHGB) model, QSAR model (CBG), and multi-target QSAR model (CBG, SHBG) were created. The multi-target QSAR model (CBG and SHBG) was found to be more effective in describing the CBG and SHBG affinity of steroids in comparison to the one target models (QSAR (SHGB) model, QSAR model (CBG)). The multi-target QSAR study indicated the importance of the electronic descriptor (Mor16v), steric/symmetry descriptors (Eig06_EA(ed)), 2D autocorrelation descriptor (GATS4m), distance distribution descriptor (RDF045m), and atom type fingerprint descriptor (CDL-ATFP 253) in describing the CBG and SHBG affinity of steroidal compounds. Results of the created multi-target QSAR model were in accordance with the performed docking studies. The theoretical study defined physicochemical, electronic and structural requirements for selective and effective binding of steroids to the CBG and SHBG active sites.",
publisher = "Bentham Science Publ Ltd, Sharjah",
journal = "Current Computer-aided Drug Design",
title = "Multi-Target QSAR and Docking Study of Steroids Binding to Corticosteroid-Binding Globulin and Sex Hormone-Binding Globulin",
volume = "8",
number = "4",
pages = "296-308",
doi = "10.2174/157340912803519642"
}
Nikolić, K., Filipić, S.,& Agbaba, D.. (2012). Multi-Target QSAR and Docking Study of Steroids Binding to Corticosteroid-Binding Globulin and Sex Hormone-Binding Globulin. in Current Computer-aided Drug Design
Bentham Science Publ Ltd, Sharjah., 8(4), 296-308.
https://doi.org/10.2174/157340912803519642
Nikolić K, Filipić S, Agbaba D. Multi-Target QSAR and Docking Study of Steroids Binding to Corticosteroid-Binding Globulin and Sex Hormone-Binding Globulin. in Current Computer-aided Drug Design. 2012;8(4):296-308.
doi:10.2174/157340912803519642 .
Nikolić, Katarina, Filipić, Slavica, Agbaba, Danica, "Multi-Target QSAR and Docking Study of Steroids Binding to Corticosteroid-Binding Globulin and Sex Hormone-Binding Globulin" in Current Computer-aided Drug Design, 8, no. 4 (2012):296-308,
https://doi.org/10.2174/157340912803519642 . .

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