Invitro antioxidant activity and Molecular modeling studies of nine chromone derivatives were carried out to optimize their inhibitory activity against Poly [ADP-ribose] polymerase. The biological activities of these analogs were correlated to different molecular properties. The AM1and PM3 semiempirical methods are used to estimate vertical ioniza-tion potentials (IPv’s), electron affinity (EA), electronegativity (χ), hardness (η), softness (S), electrophilic index (ω), parti-tion coefficient (LogP), hydration energy (HE), ionization potential (IP) and charges. The different modeled equations by regression analysis are proposed. The leave-one-out cross-validation method is used to estimate the predictive power of final QSAR equations. The hardness (η) was found to be indicative molecular property by regression analysis. Docking studies of chromone with Poly [ADP-ribose] polymerase are also made to support the finding of QSAR studies. Analysis of results of both QSAR and Docking studies suggested that remarkable inhibitory activity is exhibited by molecule 3 .The hydrogen bond interactions along with hydrophobic and electrostatic interactions are mapped to confirm their potencies.
| Published in | Modern Chemistry (Volume 1, Issue 1) |
| DOI | 10.11648/j.mc.20130101.12 |
| Page(s) | 8-17 |
| Creative Commons |
This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited. |
| Copyright |
Copyright © The Author(s), 2013. Published by Science Publishing Group |
Chromone Derivatives, Semi Empirical Methods, Cross-Validation Method, Inhibitor, QSAR, Regression Analysis, Docking
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APA Style
Shanthi V., Ramesh M., Srimai V., Srinivas P., Parthasarathy T. (2013). QSAR, Docking and Invitro Antioxidant Activity Study of Novel Chromone Derivatives. Modern Chemistry, 1(1), 8-17. https://doi.org/10.11648/j.mc.20130101.12
ACS Style
Shanthi V.; Ramesh M.; Srimai V.; Srinivas P.; Parthasarathy T. QSAR, Docking and Invitro Antioxidant Activity Study of Novel Chromone Derivatives. Mod. Chem. 2013, 1(1), 8-17. doi: 10.11648/j.mc.20130101.12
AMA Style
Shanthi V., Ramesh M., Srimai V., Srinivas P., Parthasarathy T. QSAR, Docking and Invitro Antioxidant Activity Study of Novel Chromone Derivatives. Mod Chem. 2013;1(1):8-17. doi: 10.11648/j.mc.20130101.12
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Download@article{10.11648/j.mc.20130101.12,
author = {Shanthi V. and Ramesh M. and Srimai V. and Srinivas P. and Parthasarathy T.},
title = {QSAR, Docking and Invitro Antioxidant Activity Study of Novel Chromone Derivatives},
journal = {Modern Chemistry},
volume = {1},
number = {1},
pages = {8-17},
doi = {10.11648/j.mc.20130101.12},
url = {https://doi.org/10.11648/j.mc.20130101.12},
eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.mc.20130101.12},
abstract = {Invitro antioxidant activity and Molecular modeling studies of nine chromone derivatives were carried out to optimize their inhibitory activity against Poly [ADP-ribose] polymerase. The biological activities of these analogs were correlated to different molecular properties. The AM1and PM3 semiempirical methods are used to estimate vertical ioniza-tion potentials (IPv’s), electron affinity (EA), electronegativity (χ), hardness (η), softness (S), electrophilic index (ω), parti-tion coefficient (LogP), hydration energy (HE), ionization potential (IP) and charges. The different modeled equations by regression analysis are proposed. The leave-one-out cross-validation method is used to estimate the predictive power of final QSAR equations. The hardness (η) was found to be indicative molecular property by regression analysis. Docking studies of chromone with Poly [ADP-ribose] polymerase are also made to support the finding of QSAR studies. Analysis of results of both QSAR and Docking studies suggested that remarkable inhibitory activity is exhibited by molecule 3 .The hydrogen bond interactions along with hydrophobic and electrostatic interactions are mapped to confirm their potencies.},
year = {2013}
}
TY - JOUR T1 - QSAR, Docking and Invitro Antioxidant Activity Study of Novel Chromone Derivatives AU - Shanthi V. AU - Ramesh M. AU - Srimai V. AU - Srinivas P. AU - Parthasarathy T. Y1 - 2013/02/20 PY - 2013 N1 - https://doi.org/10.11648/j.mc.20130101.12 DO - 10.11648/j.mc.20130101.12 T2 - Modern Chemistry JF - Modern Chemistry JO - Modern Chemistry SP - 8 EP - 17 PB - Science Publishing Group SN - 2329-180X UR - https://doi.org/10.11648/j.mc.20130101.12 AB - Invitro antioxidant activity and Molecular modeling studies of nine chromone derivatives were carried out to optimize their inhibitory activity against Poly [ADP-ribose] polymerase. The biological activities of these analogs were correlated to different molecular properties. The AM1and PM3 semiempirical methods are used to estimate vertical ioniza-tion potentials (IPv’s), electron affinity (EA), electronegativity (χ), hardness (η), softness (S), electrophilic index (ω), parti-tion coefficient (LogP), hydration energy (HE), ionization potential (IP) and charges. The different modeled equations by regression analysis are proposed. The leave-one-out cross-validation method is used to estimate the predictive power of final QSAR equations. The hardness (η) was found to be indicative molecular property by regression analysis. Docking studies of chromone with Poly [ADP-ribose] polymerase are also made to support the finding of QSAR studies. Analysis of results of both QSAR and Docking studies suggested that remarkable inhibitory activity is exhibited by molecule 3 .The hydrogen bond interactions along with hydrophobic and electrostatic interactions are mapped to confirm their potencies. VL - 1 IS - 1 ER -