Background: Mycothiol (MSH), a thiol compound found in Mycobacterium tuberculosis
is required for the growth and survival of bacteria. This unusual compound is found only in actinomycetes.
MSH biosynthesis involves many enzymes, one of them is MshC an essential enzyme for
Methods: NTF1836 were the first MSH biosynthesis inhibitors identified. QSAR studies
were performed on a novel series of NTF1836 as an inhibitor of MshC (enzyme involved in the
synthesis of mycothiol). The series of molecules were subjected to CoMFA, CoMSIA and HQSAR
Results: The resulted model exhibited good correlation coefficient (r2) of 0.98, 0.87, 0.81 and cross
validated correlation coefficient (q2) of 0.76, 0.60, and 0.61 for CoMFA, CoMSIA and HQSAR
methods respectively. Contour map analysis revealed the importance of steric, electrostatic, donor,
acceptor and hydrophobic fields in determining the activity.
Conclusion: The results of our structure activity relationships study reveals key contribution and
can serve as a basis for future drug development of antitubercular agent.