Open AccessIN SILICO DOCKING STUDIES OF GALLIC ACID STRUCTURAL ANALOGUES AS BCL-XL INHIBITOR IN CANCER
Author(s) -
Dian Maria Ulfa,
Ade Arsianti,
Maksum Radji
Publication year - 2017
Publication title -
asian journal of pharmaceutical and clinical research
Language(s) - English
Resource type - Journals
eISSN - 2455-3891
pISSN - 0974-2441
DOI - 10.22159/ajpcr.2017.v10i4.16269
Subject(s) - gallic acid , docking (animal) , protein data bank (rcsb pdb) , autodock , apoptosis , gallate , chemistry , programmed cell death , cancer cell , biochemistry , in silico , stereochemistry , antioxidant , biology , cancer , medicine , genetics , nursing , nuclear chemistry , gene
Objective: Apoptosis, or programmed cell death, forms an important part of the cellular regulation machinery. The Bcl-2 protein family, comprising of proapoptotic and antiapoptotic members, forms an important part of the cells internal apoptotic pathway. Overexpression of the antiapoptotic members of the family in a number of cancer cell lines renders them immune to apoptosis and the ability to survive under conditions of cellular stress. Inhibition of the antiapoptotic members of the Bcl-2 family like Bcl-xL are therefore, an interesting target for the development of anticancer therapy.Methods: The structure of antiapoptotic Bcl-xL receptor (1YSG) was taken from PDB database. The twenty-three dimensional structure of gallic acid analogues were designed. The Lipinski properties of gallic acid analogues were calculated by using molsoft. Docking studies have been carried out through Autodock 4.0 software.Results: Molecular docking analysis with gallic acid and their structural analogues showed propyl gallate, benzyl gallate, diallyl gallate, phenyl ethyl gallate and allyl gallate are more interactive and binding strongly than gallic acid at active site of Bcl-xLConclusion: Further these five compounds should be considered as potential candidates for Bcl-xL inhibitor.Keywords: Apoptosis, Bcl-2, Antiapoptotic Bcl-XL receptor, Gallic acid, Docking studies.