Virtual screening reveals a viral-like polymerase inhibitor that complexes with the DNA polymerase of Moniliophthora perniciosa.
The filamentous fungus Moniliophthora perniciosa is a basidiomycota that causes the witches' broom disease in cocoa trees (Theobroma cacao L.). The mitochondrial DNA polymerase of M. perniciosa (MpmitDNApol) is classified within the B family of DNA polymerases, which can be found in viruses and cellular organelles. Using virtual screening processes, accessing KEGG, PubChem, and ZINC databases, we selected the 27 best putative nucleoside viral-like polymerase inhibitors to test against MpmitDNApol. We used Autodock Vina to perform docking simulations of the selected molecules and to return energy values in several ligand conformations. Then, we used Pymol v1.7.4.4 to check the stereochemistry of chiral carbons, hydrogen bonding receptors, absence or presence of hydrogen, sub and superstructure, numbers of rings, rotatable bonds, and donor groups. We selected the Entecavir Hydrate, a drug used to control hepatitis B; subsequently AMBER 14 was used to describe the behavior of polymerase-entecavir complex after setting up 3500 ps of simulation in water at a temperature of 300 K. From the simulation, a graph of Potential Energy was generated revealing that the ligand remains in the catalytic site after 3500 ps with a final energy of -612,587.4214 kcal/mol.
Departamento de Biologia, Universidade Estadual do Sudoeste da Bahia, Jequié, BA, Brasil.|Programa de Pós-Graduação em Biotecnologia, Departamento de Ciências Biológicas, Universidade Estadual de Feira de Santana, Novo Horizonte, Feira de Santana, BA, Brasil.
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Andrade
Laboratório de Modelagem Molecular, Departamento de Saúde, Universidade Estadual de Feira de Santana, Novo Horizonte, Feira de Santana, BA, Brasil.|Programa de Pós-Graduação em Biotecnologia, Departamento de Ciências Biológicas, Universidade Estadual de Feira de Santana, Novo Horizonte, Feira de Santana, BA, Brasil.
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Souza
Departamento de Biologia, Universidade Estadual do Sudoeste da Bahia, Jequié, BA, Brasil.
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Santos
Programa de Pós-Graduação em Biotecnologia, Departamento de Ciências Biológicas, Universidade Estadual de Feira de Santana, Novo Horizonte, Feira de Santana, BA, Brasil.
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Góes-Neto
D001487:Basidiomycota / Q000235:genetics*; D019295:Computational Biology; D004258:DNA Polymerase III / Q000235:genetics* / Q000302:isolation & purification; D005658:Fungi / Q000235:genetics*; D008928:Mitochondria / Q000235:genetics; D010935:Plant Diseases / Q000235:genetics* / Q000821:virology; D014584:User-Computer Interface
C065639:DNA polymerase A; D004258:DNA Polymerase III