Please use this identifier to cite or link to this item: http://nopr.niscair.res.in/handle/123456789/15199
Title: <!--[if gte mso 9]><xml> <w:WordDocument> <w:View>Normal</w:View> <w:Zoom>0</w:Zoom> <w:PunctuationKerning/> <w:ValidateAgainstSchemas/> <w:SaveIfXMLInvalid>false</w:SaveIfXMLInvalid> <w:IgnoreMixedContent>false</w:IgnoreMixedContent> <w:AlwaysShowPlaceholderText>false</w:AlwaysShowPlaceholderText> <w:Compatibility> <w:BreakWrappedTables/> <w:SnapToGridInCell/> <w:WrapTextWithPunct/> <w:UseAsianBreakRules/> <w:DontGrowAutofit/> </w:Compatibility> <w:BrowserLevel>MicrosoftInternetExplorer4</w:BrowserLevel> </w:WordDocument> </xml><![endif]--><span style="font-size:12.0pt;font-family: "Times New Roman";mso-fareast-font-family:"Times New Roman";mso-ansi-language: EN-GB;mso-fareast-language:EN-US;mso-bidi-language:AR-SA" lang="EN-GB">QSAR analysis on inhibitors of human dihydroorotate dehydrogenase <br> (<i style="mso-bidi-font-style:normal">h</i>DHODH): The aryl carboxylic acid amide derivatives</span><!--[if gte mso 9]><xml> <w:LatentStyles DefLockedState="false" LatentStyleCount="156"> </w:LatentStyles> </xml><![endif]--><!--[if gte mso 10]> <style> /* Style Definitions */ table.MsoNormalTable {mso-style-name:"Table Normal"; mso-tstyle-rowband-size:0; mso-tstyle-colband-size:0; mso-style-noshow:yes; mso-style-parent:""; mso-padding-alt:0cm 5.4pt 0cm 5.4pt; mso-para-margin:0cm; mso-para-margin-bottom:.0001pt; mso-pagination:widow-orphan; font-size:10.0pt; font-family:"Times New Roman"; mso-ansi-language:#0400; mso-fareast-language:#0400; mso-bidi-language:#0400;} </style> <![endif]-->
Authors: Vyas, Vivek K
Ghate, Manjunath
Keywords: QSAR
Dihydroorotate dehydrogenase (DHODH)
Aryl carboxylic acid amides
<i><span style="font-size:10.0pt;font-family: "Times New Roman";mso-fareast-font-family:"Times New Roman";mso-ansi-language: EN-GB;mso-fareast-language:EN-US;mso-bidi-language:AR-SA" lang="EN-GB">h</span></i><span style="font-size:10.0pt;font-family:"Times New Roman";mso-fareast-font-family: "Times New Roman";mso-ansi-language:EN-GB;mso-fareast-language:EN-US; mso-bidi-language:AR-SA;mso-bidi-font-style:italic" lang="EN-GB">DHODH inhibitors</span>
LogP
LUMO
Issue Date: Dec-2012
Publisher: NISCAIR-CSIR, India
Abstract: Structural and physicochemical requirements of aryl carboxylic acid amide derivatives for the inhibition of <span style="mso-bidi-font-style:italic">human d<span style="mso-bidi-font-weight:bold">ihydroorotate dehydrogenase (<i style="mso-bidi-font-style:normal">h</i>DHODH) are explored in this QSAR study. The calculated molecular descriptors (electronic and thermodynamic) have been used to derive QSAR models between <i style="mso-bidi-font-style:normal">h</i>DHODH inhibitory activity and structural properties. The best model for prediction of <i style="mso-bidi-font-style:normal">h</i>DHODH inhibitory activity is obtained by applying sequential multiple linear regression (SMLR) analysis.  <span style="mso-bidi-font-weight:bold">Regression coefficient of all the descriptors is significant at more than 99% and statistically significant model with r<sup>2 </sup>> 0.87 is obtained. Selected QSAR model emphasized the importance of logP, <span style="mso-bidi-font-weight:bold">torsion energy (Et), <span style="mso-bidi-font-weight:bold">1,4-dihedral van der Waals interaction (1,4-VDWE) and <span style="mso-bidi-font-weight: bold">electronic descriptor<b> </b>like<b> </b>lowest unoccupied molecular orbital (LUMO) on <i style="mso-bidi-font-style:normal">h</i>DHODH inhibitory activity. Results of QSAR analysis show that logP and LUMO are the principle descriptors for inhibition of <i style="mso-bidi-font-style:normal">h</i>DHODH. QSAR model has also been tested successfully for internal (q<sup>2 </sup>> 0.753) and external (r<sup>2</sup><sub> pred</sub><sup> </sup>> 0.621) validation criteria. It is believed that the results of this study will be helpful in the design of more potent and selective <i style="mso-bidi-font-style: normal">h</i>DHODH inhibitors. </span></span></span></span></span></span>
Description: 1749-1760
URI: http://hdl.handle.net/123456789/15199
ISSN: 0975-0983(Online); 0376-4699(Print)
Appears in Collections:IJC-B Vol.51B(12) December 2012]

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