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Authors
Affiliations
1 Division of Pharmaceutical Chemistry, Dr. B C Roy College of Pharmacy and Allied Health Sciences, Bidhannagar, Durgapur, 713 206, IN
Source
Asian Journal of Research in Chemistry, Vol 4, No 11 (2011), Pagination: 1760-1764
Abstract
In the present paper QSAR study has been attempted on the in vitro antimycobacterial activities of NBenzylsalicylamides 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 (R2 pred) stepwise regression analysis was found to be the best model (Q2=0.6787, R2 pred=0.845).
Keywords
QSAR, E-state, Stepwise Regression, PLS, N-Benzylsalicylamides, Benzylsalicylthioamides.
