ABSTRACT

Objective: To identify a potential drug molecule for B-cell lymphoma based on the structural analogues of Panobinostat, a Histone Deacetylase Inhibitor via in silico docking studies against the BCL6 gene and compared with Panobinostat. Materials and Methodology: BCL6 protein structure was downloaded from the RCSB protein databank. The ligands were selected and downloaded from PubChem. The docking study was carried out using Flare docking software. The pharmacokinetic studies were done using the SwissADME web tool. Results: The in silico studies identified molecules with better binding energy than Panobinostat(-7.507 Kcal/mol). The top 5 molecules were studied for their interaction with the gene having a range of binding energy from -10.339 to -9.935 kcal/mol. The rank of the compounds was determined based on the lowest energy score. Conclusion: The docking study data and pharmacokinetic data suggested that the molecule named CHEMBL341601 (PubChem ID: 11058122) could be used as a potential drug for Lymphoma. Keywords: In-silico docking study, Panobinostat, B-Cell Lymphoma, Histone Deacetylase Inhibitor, BCL6 gene, Flare by Cresset
Publication date: 01/11/2022

https://ijbpas.com/pdf/2022/November/MS_IJBPAS_2022_6572.pdf

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https://doi.org/10.31032/IJBPAS/2022/11.11.6572