3D-QSAR Studies, Molecular Docking and Adme Property Prediction of Mannosyl Triazoles Used as Potent Antiadhesives of Uropathogenic E. coli

著者

  • Saba Ansari
  • B. N. Mishra
  • Vivek Srivastava

要旨

Urinary tract infections (UTIs) are among the most common infectious diseases, accounting for almost five million cases annually and causing considerable morbidity and mortality. Escherichia coli is a commensal inhabitant of the mammalian large intestine and the most common cause of UTIs in humans. Increasing incidence of antibiotic-resistant E. coli causing up to 95% of these infections, calls for additional therapeutic considerations. In this study, 3D-quantitative structure-activity relationship (3D-QSAR) analysis using kNN-MFA method was performed on a series of mannosyl triazoles derivatives as FimH antagonists and discovered four potent novel FimH antagonists. Here, inhibitory concentration, IC50 for 26 antagonists were used, which were already approved for clinical treatment, and the best model was evaluated using random selection method by division of dataset into training and test set. The stepwise forward-backward kNN-MFA methodology was used for model building. The selected best 3D-QSAR model has training set of 23 molecules and test set of three molecules. Significant values of the cross-validated correlation q2 (0.76) and predictive correlation coefficient pre_r2 (0.88) revealed that this model have reasonable power to predict the biological affinity of new compound in interactions with lectin FimH receptor. The drug likeness of these molecules was checked through ADMET property prediction.  Keywords: uropathogenic Escherichia coli (UPEC), urinary tract infections (UTIs), bacterial adhesin FimH, FimH antagonists, kNN-MFACite this Article Ansari S, Misra BN, Srivastava V. 3D-QSAR Studies, Molecular Docking and Adme Property Prediction of Mannosyl Triazoles Used as Potent Antiadhesives of Uropathogenic E. coli. Research & Reviews: A Journal of Biotechnology. 2016; 6(1): 26–33p.

ダウンロード

発行日

2016-03-09

巻号

巻 6 号 1 (2016)

セクション

Review Articles

ライセンス

Declaration and Copyright Transfer Form

(to be completed by authors)

I/ We, the undersigned author(s) of the submitted manuscript, hereby declare, that the above manuscript which is submitted for publication in the STM Journals(s), is not published already in part or whole (except in the form of abstract) in any journal or magazine for private or public circulation, and, is not under consideration of publication elsewhere.

·         I/We will not withdraw the manuscript after 1 week of submission as I have read the Author Guidelines and will adhere to the guidelines.

·         I/We Author(s ) have niether given nor will give this manuscript elsewhere for publishing after submitting in STM Journal(s).

·         I/ We have read the original version of the manuscript and am/ are responsible for the thought contents embodied in it. The work dealt in the manuscript is my/ our own, and my/ our individual contribution to this work is significant enough to qualify for authorship.

·          I/We also agree to the authorship of the article in the following order:

Author’s name                                    

 

1. ________________

2. ________________

3. ________________

_______________

We  Author(s) tick this box and would request you to consider it as our signature as we agree to the terms of this Copyright Notice, which will apply to this submission if and when it is published by this journal.