Abstract

Zahra M. Al-Khafaji*, Marium B. Mahmood and Aaisha B. Mahmood

ABSTRACT

Tuberculosis caused by Mycobacterium tuberculosis is under an urgent need for developing new drug with new target and action, as most available drugs are ineffective due to development of drug resistance at different levels. QSAR model was built and validated to find suitable ligands for inhibition of strategic target in M. tuberculosis. Fifteen molecules were obtained, these are non-mutagenic, non-carcinogenic, non-teratogenic and satisfied the ADME requirements. They docked strongly to the candidate target LepB (Rv2903c)/Spase I, a membrane bound protein. Binding affinities were (-6 to -7.8) kcal/mol, those molecules can be synthesized easily as the synthetic accessibility not exceed 5.5 out of 10.