Journal :   Asian Journal of Research in Chemistry

Volume No. :   4

Issue No. :  11

Year :  2011

Pages :   1760-1764

ISSN Print :  0974-4169

ISSN Online :  0974-4150


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Antitubercular Activities of N-Benzylsalicylamides and N-Benzylsalicylthioamides Derivatives against Mycobacterium tuberculosis Cnctc My (331/ 88): QSAR Modeling Using Electrotopological State Atom (E-State) Parameters



Address:   Supratim Ray*
Division of Pharmaceutical Chemistry, Dr. B C Roy College of Pharmacy and Allied Health Sciences, Bidhannagar, Durgapur, 713 206, India
*Corresponding Author
DOI No:

ABSTRACT:
In the present paper QSAR study has been attempted on the in vitro antimycobacterial activities of N-Benzylsalicylamides and N-Benzylsalicylthioamides derivatives reported by Dolezal et al against Mycobacterium tuberculosis CNCTC My (331/88) using electrotopological state atom (E-state) parameter. The reported minimum inhibitory concentrations [MIC] of the compounds determined after 14 days of incubation. Different statistical tools used in this communication are stepwise regression analysis and partial least squares analysis (PLS). All the developed models indicate the importance of connecting moiety methylcarboxamido / methylthiocarboxamido group between two substituted phenyl groups. From the PLS model it was found that hydroxyl substituents at position 2 are beneficial for activity. Based on internal validation (Q2), external validation (R2pred) stepwise regression analysis was found to be the best model (Q2=0.6787, R2pred=0.845).
KEYWORDS:
QSAR, E-state, stepwise regression, PLS, N-Benzylsalicylamides, Benzylsalicylthioamides.
Cite:
Supratim Ray. Antitubercular Activities of N-Benzylsalicylamides and N-Benzylsalicylthioamides Derivatives against Mycobacterium tuberculosis Cnctc My (331/ 88): QSAR Modeling Using Electrotopological State Atom (E-State) Parameters. Asian J. Research Chem. 4(11): Nov., 2011; Page 1760-1764.
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