Prediction of Anti-mycobacterial Activity of 2-(4-(4,5-dihydro-1H-pyrazol-3-yl)phenoxy)acetic acid Analogs: A QSAR Approach

Revathi A. Gupta,1 Arun Kumar Gupta2 and Satish G. Kaskhedikar1,*

1 Molecular Modelling Study Group, CADD Laboratory, Department of Pharmacy, Shri G.S. Institute of Technology and Science, 23 Park Road, Indore 452003, M.P., India
2 Deaprtment of Medicinal Chemistry, Smriti College of Pharmaceutical Education, Dewas Naka, Indore 452010, M.P., India
* Corresponding author: E-mail:;

Tuberculosis is one of the most prevalent infectious disease affecting approximately 8 million people every year. The emergence of multidrug resistant tuberculosis together with the spread of severe opportunistic disseminated infections is the tremendous problem. With this view in the present study, an attempt has been made to explore physicochemical requirements of 2-(4-(4,5-dihydro-1H-pyrazol-3-yl)phenoxy)acetic acid analogs for binding with Mycobacterium tuberculosis H37Rv and isoniazid resistant strains. The quality of QSAR models obtained from regression within acceptable statistical range (explained variance ranging from 81.9 to 87.4%). The study shows that molecular geometry, atomic masses, hydrogen acceptor donor interactions are driving forces for describing the activity of 2-(4-(4,5-dihydro-1Hpyrazol- 3-yl)phenoxy)acetic acid as anti-mycobacterial agents.

Keywords: 2-(4-(4,5-dihydro-1H-pyrazol-3-yl)phenoxy)acetic acid analogs; anti-mycobacterial activity; modified Free
Wilson analysis; QSAR