CSIR Central

<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>

IR@NISCAIR: CSIR-NISCAIR, New Delhi - ONLINE PERIODICALS REPOSITORY (NOPR)


Field	Value

Creator	Vyas, Vivek K Ghate, Manjunath

Date	2012-12-08T15:57:08Z 2012-12-08T15:57:08Z 2012-12

Identifier	0975-0983(Online); 0376-4699(Print) http://hdl.handle.net/123456789/15199

Description	1749-1760 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>

Language	en_US

Publisher	NISCAIR-CSIR, India

Rights	<img src='http://nopr.niscair.res.in/image/cc-license-sml.png'> <a href='http://creativecommons.org/licenses/by-nc-nd/2.5/in' target='_blank'>CC Attribution-Noncommercial-No Derivative Works 2.5 India</a>

Source	IJC-B Vol.51B(12) December 2012]

Subject	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

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Type	Article