Journal :   Asian Journal of Research in Chemistry

Volume No. :   7

Issue No. :  7

Year :  2014

Pages :   681-686

ISSN Print :  0974-4169

ISSN Online :  0974-4150


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An Insilico Appraisal of Few Bioactive Compounds against Beta Keto Acyl ACP Synthase III for Antitubercular Efficacy



Address:   C. Buvana1*, S.srinivasan2, V.S. Shruthy1, A. Sumathy1
1Department of Pharmaceutical Chemistry, Grace College of Pharmacy, Palakkad, Kerala, India
2Department of Pharmacy Practice, Grace College of Pharmacy, Palakkad, Kerala, India
*Corresponding Author
DOI No:

ABSTRACT:
According to data of the World Health Organization, Tuberculosis (TB) caused by Mycobacterium tuberculosis, is considered to be the most chronic communicable disease in the World especially in Asia and Africa. This situation was made worse by the emergence of multi drug resistant TB (MDR-TB) and the increasing number of HIV-positive TB cases. Mycobacterium tuberculosis FabH, an essential enzyme in the mycolic acid biosynthetic pathway, is an attractive target for novel anti-tubercolosis agents. A series of pyrazolone linked with isonicotinic acid hydrazide were computationally designed and energy minimized. The molecular properties were calculated from suitable computational tools. These ligands were investigated for drug like properties by calculating Lipinski’s rule of five using molinspiration. These compounds were docked into the active site of FabH, (PDB code-1HZP) using Argus lab docking software which showed good binding energy for the enzyme, when compared with the binding energies of standard drug isoniazid -6.17kcal/mol.) Among all the designed ligands, the ligand II and V showed more binding energy values (-8.68 and -8.86Kcal/mol) and the designed ligand are synthesized and evaluvate the TB activity by using alamar blue assay method. From the research work we found that pyrazolone linked with isonicotinic acid hydrazidehave significant role in the anti tubercular activity. The invitroactivity also suggest that the derivativesobtained from the presence of nitro (ligand II) and amino group (ligand v) in the substituted acid having appreciableactivity.
KEYWORDS:
Molinspiration, Druglikeness, Argus lab, tuberculosis, FabH.
Cite:
C. Buvana, S.srinivasan, V.S. Shruthy, A. Sumathy. An Insilico Appraisal of Few Bioactive Compounds against Beta Keto Acyl ACP Synthase III for Antitubercular Efficacy. Asian J. Research Chem. 7(7): July 2014; Page 681-686.
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