MOLECULAR MODELLING AND DOCKING STUDIES OF NATURAL COMPOUNDS AGAINST PACHYTENE CHECKPOINT PROTEIN 2 HOMOLOG

Author(s): Sahaja Thippani, Kamala Dorathy Priya S, Rumana Waseem, Seshagiri Bandi*, Mahmood Shaik

Abstract: The present study explains computational methods to design thermostable “Pachytene checkpoint protein 2 homolog” of Homo sapiens proteins using the sequence available from uniprot (UniProtKB – Q15645). Homology modelling study was performed to generate a 3D model of Cytochrome b protein. The model was developed by using Modeler9.19 software tool. The developed model was further docked with natural compounds such as Aaptosamine, Aaptosine, Aaptamine, Sesbanimide C using the AUTODOCK4.2 software tool. After designing the model molecular docking studies were performed by using Autodock4.2 with natural compounds to identify the functional effect of protein. The developed model shows above 90% of the amino acids in most favored region. The docking investigation of modelled “Pachytene checkpoint protein 2 homolog” with natural flavonoids Chrysin, Diosmetin, Galangin, Nobiletin, Puerarin and Silibinin using Autodock4.2 software. Six natural flavonoids were docked against “Pachytene checkpoint protein 2 homolog” protein. All the ligands show good binding energy and interactions. These studies provide understanding and interpreting the data produced by these methods. It explains to understand molecular interactions at the active site region.

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