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

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).