Please use this identifier to cite or link to this item: http://10.1.7.192:80/jspui/handle/123456789/9965
Title: Design of 2-Nitroimidazooxazine Derivatives as Deazaflavin Dependent Nitroreductase (Ddn) Activators as Anti Mycobacterial Agents Based on 3D QSAR, HQSAR, and Docking Study with In Silico Prediction of Activity and Toxicity
Authors: Gupta, Nirzari
Vyas, Vivek K.
Patel, Bhumika D.
Ghate, Manjunath
Keywords: Mycobacterium tuberculosis
Deazaflavin dependent nitroreductase (Ddn)
3D QSAR
HQSAR
Docking
In silico ADMET
Issue Date: 2019
Publisher: Springer
Series/Report no.: IPFP0409;
Abstract: Deazaflavin-dependent nitroreductase (Ddn) is an emerging target in the field of anti-tuberculosis agents. In the present study, 2-nitroimidazooxazine derivatives as Ddn activators were aligned for CoMFA, CoMSIA and HQSAR analysis. The best CoMFA and CoMSIA model were generated with leave-one-out correlation coefficients (q2 ) of 0.585 and 0.571, respectively. Both the CoMFA and CoMSIA models were also validated by a test set of 11 compounds with satisfactory r2 pred value of 0.701 and 0.667,respectively. Results of 3D QSAR and HQSAR study were used for the designing of novel and potent nitroimida zooxazine derivatives as Ddn activators. 21 novel compounds were designed, and docked into the Ddn enzyme. In docking study compound ng11 showed interaction with key amino acid residues such as Tyr65 and Tyr133, and also showed better ADMET compatibility. The ADMET prediction, docking study and the predicted activity of novel designed compounds revealed that compound ng11 showed good potential as Ddn activators for the treatment of tuberculosis.
Description: Interdisciplinary Sciences: Computational Life Sciences, Volume 11; 2019: 191–205
URI: http://10.1.7.192:80/jspui/handle/123456789/9965
Appears in Collections:Faculty Papers

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