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QSAR and CoMFA studies of biphenyl analogs of the anti-tuberculosis drug (6S)-2-nitro-6-{[4-(trifluoromethoxy)benzyl]oxy}-6,7-dihydro-5H-imidazo [2,1-b][1,3]oxazine (PA-824)

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Abstract

With the purpose of designing new chemical entities with enhanced inhibitory potencies against Mycobacterium tuberculosis, the 3D-QSAR CoMFA study carried out on biphenyl analogs of the tuberculosis drug, (6S)-2-nitro-6-{[4-trifluoromethoxy)benzyl]oxy}-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PA-824), is presented here. The developed model showed a good correlative and predictive ability. The final QSAR models as well as the information gathered from 3D contour maps should be useful for the design of novel PA-824 analogs having improved anti-TB activity.

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Acknowledgment

Authors are thankful to Dr. F.C. Raghuwanshi, Principal, Vidya Bharati Mahavidyalaya, Amravati for providing necessary help and support

Conflict of interest

Authors disclose no conflict of interest.

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Authors and Affiliations

  1. Post Graduate Department of Chemistry, Vidya Bharati College, Amravati, Maharashtra, 444602, India

    Vijay H. Masand, Devidas T. Mahajan & Komalsingh N. Patil

  2. Department of Pharmaceutical Chemistry, Vidyabharati College of Pharmacy, Camp, Amaravati, Maharashtra, India

    Rahul D. Jawarkar

  3. Laboratoire Chimie des Matériaux, Faculté des Sciences, Université Mohammed Premier, 60000, Oujda, Morocco

    Taibi Ben Hadda

  4. National Environmental Engineering Research Institute, Nehru Marg, Nagpur, 440020, India

    Javed Sheikh

Authors
  1. Vijay H. Masand
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  2. Rahul D. Jawarkar
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  3. Devidas T. Mahajan
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  4. Taibi Ben Hadda
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  5. Javed Sheikh
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  6. Komalsingh N. Patil
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Correspondence to Vijay H. Masand.

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Masand, V.H., Jawarkar, R.D., Mahajan, D.T. et al. QSAR and CoMFA studies of biphenyl analogs of the anti-tuberculosis drug (6S)-2-nitro-6-{[4-(trifluoromethoxy)benzyl]oxy}-6,7-dihydro-5H-imidazo [2,1-b][1,3]oxazine (PA-824). Med Chem Res 21, 2624–2629 (2012). https://doi.org/10.1007/s00044-011-9787-x

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  • DOI: https://doi.org/10.1007/s00044-011-9787-x

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