3D QSAR Studies of 1,3,4-oxadiazole derivatives as antimycobacterial agents

Krishna Kant Jha; Abdul Samad; Yatendra Kumar; Mohd Shaharyar; RatanLal Khosa; Jainendra Jain; Sandeep Bansal

doi:10.22037/ijpr.2010.806

IJ Pharmaceutical Research

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https://doi.org/10.22037/ijpr.2010.806

3D QSAR Studies of 1,3,4-oxadiazole derivatives as antimycobacterial agents

Author(s):

Krishna Kant Jha^1,*,

Abdul Samad²,

Yatendra Kumar³,

Mohd Shaharyar⁴,

RatanLal Khosa⁵,

Jainendra Jain⁶,

Sandeep Bansal⁵

1Department of Pharmaceutical Technology, MIET, Meerut. (U.P.) India

2D.J. College of Pharmacy Modinagar, Ghaziabad, (U.P.) India

3I.T.S. Paramedical College, Muradnagar, Ghaziabad, (U.P.) India

4Faculty of Pharmacy, Jamia Hamdard, New Delhi, India

5B.I.T Meerut, (U.P.) India

6Department of Pharmaceutical Technology, MIET, Meerut, (U.P.) India

IJ Pharmaceutical Research:Vol. 8, issue 3; 163-167

Published online:Nov 20, 2010

Article type:Research Article

Received:May 01, 2008

Accepted:Oct 01, 2008

How to Cite:Jha KK, Samad A, Kumar Y, Shaharyar M, Khosa R, et al. 3D QSAR Studies of 1,3,4-oxadiazole derivatives as antimycobacterial agents. Iran J Pharm Res. 2022;8(3):e128633. doi: https://doi.org/10.22037/ijpr.2010.806

Abstract

Recently several 1,3,4-oxadiazole derivatives were identified as potentially active antimycobacterial agents. Various 5-aryl-2-thio-1,3,4-oxadiazoles have been reported having good antimycobacterial activity against Mycobacterium tuberculosis H₃₇Rv (ATCC 27294). In this paper we report 3D QSAR studies for the 41 molecules of 1,3,4-oxadiazoles by using k-Nearest Neighbor Molecular Field Analysis (kNN-MFA) combined with various selection procedures. Using kNN-MFA approach 52 3D-QSAR models were generated; one of these models was selected on the basis of q² and pred_r² values. The selected model had shown good internal and external predictivity for the training set of 33 molecules and test set of 8 molecules with validation (q²) and cross validation (pred_r²) values of 0.5022 and 0.2898, respectively.

This model can be used for preliminary screening of large diversified compound libraries. The model has shown that presence of sulphur is must for activity, however the larger bulky substituents reduce the activity. The presence of halogen and other non-halogen groups have also contributed to the activity.

Hence the future schemes with smaller groups on sulphur and electronegative groups in the molecule would result in potentially active molecules.

Keywords

kNN-MFA

3D QSAR

antimycobacterial activity

1,3,4-oxadiazole

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Author(s):

Krishna Kant Jha:[PubMed][Scholar]
Abdul Samad:[PubMed][Scholar]
Yatendra Kumar:[PubMed][Scholar]
Mohd Shaharyar:[PubMed][Scholar]
RatanLal Khosa:[PubMed][Scholar]
Jainendra Jain:[PubMed][Scholar]
Sandeep Bansal:[PubMed][Scholar]

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3D QSAR Studies of 1,3,4-oxadiazole derivatives as antimycobacterial agents

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