3D-QSAR study of adenosine 5’-phosphosulfate (APS) analouges as ligands for APS reductase

Metabolism of sulfur (sulfur assimilation pathway, SAP) is one the key pathways for pathogenesis and survival persistant bacteria, such as Mycobacterium tuberculosis (Mtb), in latent period. Adenosine 5'-phosphosulfate reductase (APSR) an important enzyme involved SAP, absent from human body, so it might represent a valid target development new antituberculosis drugs. This work aimed to develop 3D-QSAR model based on crystal structure APSR Pseudomonas aeruginosa, which shows high degree homology with Mtb, complex its substrate, adenosine (APS). was built set 16 nucleotide analogues APS using alignment-independent descriptors derived molecular interaction fields (MIF). The improves understanding characteristics molecules necessary target, enables rational design novel small molecule inhibitors Mtb APSR.