QSAR, Docking and Invitro Antioxidant Activity Study of Novel Chromone Derivatives
Modern Chemistry
Volume 1, Issue 1, February 2013, Pages: 8-17
Received: Nov. 29, 2012; Published: Feb. 20, 2013
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Shanthi V., Muffakhamjah College of Engineering and Technology Hyderabad
Ramesh M.,
Srimai V.,
Srinivas P., Department of Chemistry, University College Of Science, Osmania University, Hyderabad, Andhra Pradesh, India
Parthasarathy T., Department of Chemistry, University College Of Science, Saifabad, Osmania University, Hyderabad, Andhra Pradesh, India
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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.
Chromone Derivatives, Semi Empirical Methods, Cross-Validation Method, Inhibitor, QSAR, Regression Analysis, Docking
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Shanthi V., Ramesh M., Srimai V., Srinivas P., Parthasarathy T., QSAR, Docking and Invitro Antioxidant Activity Study of Novel Chromone Derivatives, Modern Chemistry. Vol. 1, No. 1, 2013, pp. 8-17. doi: 10.11648/j.mc.20130101.12
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