1. To Screen new and promising potential antitubercular agents from commercial
compound databases (Specs database/ZINC database) and natural compound databases on three enzyme targets, InhA, PknB and PknG using structure based and pharmacophore base virtual screening approaches
2. To evaluate ADMET prediction of screened candidates
3. To determine the relationship between structure and activity for obtaining the structural requirements responsible for enhancing potency of anti-TB agents in a series of InhA, PknB and PknG inhibitors using conventional 2D-QSAR, HQSAR, CoMFA and CoMSIA approaches
4. To model the binding mode of lead compounds with the enzyme targets, InhA, PknB and PknG using molecular docking and MD simulations
5. To rationally design novel and highly predicted anti-tubercular active compounds based on the obtained results of 5.3 and 5.4 in a series of InhA, PknB and PknG inhibitors with shortening the duration of tuberculosis treatment and improving treatment of drug-resistant tuberculosis
6. To evaluate biological activities against purified enzymes (InhA, PknB and PknG enzyme) and M. tuberculosis cells of screened compounds to identify lead compounds
7. To gain insight into structural concepts for modifying lead compounds using molecular modeling and computer aided molecular design approaches
8. Rational design, synthesis and biological testing of a series of further promising analogs
