血液疾病与输血杂志

抽象的

Docking Molecular Analysis of Potential Drug Paritaprevir against Mycobacterium tuberculosis (Mtb)

Ivan Vito Ferrari*, Paolo Patrizio

Mycobacterium tuberculosis (Mtb) is the causative agent of tuberculosis, which kills 1.8 million annually. This is an infectious disease generally affects the lungs, but can also affect other parts of the body. Mtb RNA polymerase (RNAP) is the target of the first-line antituberculosis drug Rifampin (Rif). We report first time a Potential Drug Paritaprevir against with severe infectious disease, by in silico approach, using Auto dock Vina and Auto dock 4 (or MGL Tool), estimated with Pyrx and AM Dock Software, calculating three different important parameters: Binding Affinity (kcal/mol), estimated Ki (in nM units) and Ligand Efficiency (L.E. in kcal/mol). After a selective analysis of over 1000 drugs, processed with Pyrx (a Virtual Screening software for Computational Drug Discovery) in the Ligand Binding site pocket of the protein (ID PDB 5UHB chain C, DNA-directed RNA polymerase subunit beta), we noticed high values of these 3 parameters mentioned above of Paritaprevir, concluding that it could be an excellent candidate drug for this type of infection. Indeed, from the results of Auto dock Vina and Auto dock 4 (or Auto dock 4.2), implemented with lamarckian genetic algorithm, LGA, trough AM Dock Software, This oral drug, approved by FDA in 2014, both by Auto dock Vina and Auto dock Vina 4 has excellent Binding affinity value, ca. -10.00 kcal/ mol, a Ki value 40 nM and Ligand efficiency ca-0.15 kcal/mol. These results are comparable to the drug crystallized in the above-mentioned protein, currently used against TBC.