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Tuberculosis disease is world’s biggest threat to health with a high mortality rate. There has been a steady surge in the frequency of MDR-TB and XDR-TB. Hence, it is imperative to encourage the research and development of novel drugs to counteract the infection. Decaprenylphosphoryl-ß-D-ribose-2'α-epimerase 1 (DprE1) is a valuable enzyme which is responsible for the stability and virulence of the infection causing bacteria (Mycobacterium tuberculosis) thereby making it a perfect target for drugs anti TB activity. This study represent atom based 3D QSAR model consisting the derivatives of DprE1 inhibitors and provides guidance and insight to develop and identify new novel molecule which have good therapeutic efficiency as Anti TB drugs.

Monoamine oxidase B inhibitors are of particular importance in the treatment of neurodegenerative disorders such as Alzheimer's and Parkinson's disease. Herein described is pharmacophore generation and atom-based 3D-QSAR analysis of previously reported furan based MAO-B inhibitors in order to get insight into their structural requirements responsible for high affinity. The best pharmacophore model generated with the five-point hypotheses of ADHRR: hydrogen bond acceptor (A), hydrogen bond donor (D), hydrophobic (H) and two aromatic rings (R1 & R2). On the basis of generated model, a statistically valid 3D-QSAR with good predictability was developed. Molecular docking of lead compound showed binding energy of -8.66 kcal/mol with a predicted inhibition constant of 0.448 μM towards MAO-B.

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Tuberculosis is one of the leading cause of increase in mortality rate in today’s health care scenario. Due to increase frequency of drug resistant TB it is prudent to find new targets and promising targets for anti-tubercular activity. MmpL3 (Mycobacterial Membrane Protein Large 3) is one of the most effective and promiscuous targets for development of new drug for anti-tubercular therapy due to its cross resistance inhibition property. In this study we have presented atom based 3D QSAR and finger print based 2D QSAR models to study different structural and functional groups of Adamantyl urea derivatives and their action in MmpL3 inhibitory activity which will provide us the insight for designing better and far more effective anti TB drugs.