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: sgkaskhedikar@rediffmail.com;
Abstract
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