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Molecular docking analysis of flupenthixol and desmethylastemizole with the apoptotic regulator proteins CFLAR and TRAF2 linked to lung carcinoma



Subrata Das1,*, Anupam Das Talukdar1,*, Rajat Nath1, Deepa Nath3, Ashikur Rahaman2, Shamee Bhattacharjee2 & Manbendra Dutta Choudhury1



1Department of Life Science and Bioinformatics, Assam University, Silchar-788011, India; 2 Department of Zoology, West Bengal State University, Berunanpukuria, Malikapur, North 24 Parganas, Barasat, Kolkata 700126, West Bengal, India; 3Department of Botany, Gurucharan College, Silchar 4, Assam, India; * Corresponding author



Dr. Anupam Das Talukdar; Email: anupam@bioinfoaus.ac.in


Article Type

Research Article



Received February 28, 2021; Revised March 31, 2021; Accepted April 1, 2021, Published April 30, 2021



It is known that molecular changes in apoptotic genes due to mutation may cause disruption of apoptotic pathway resulting in an abrupt increase in cell proliferation. Therefore, it is of interest to identify compounds that could potentially replenish the changes in the apoptotic pathway, resulted from mutation. The gene network analysis using the Network Analyzer Plugin of Cytoscape (3.5.1) shows CFLAR and TRAF2 as influential genes in the apoptotic pathway. Mutation in these genes brings loss in apoptotic property of a cell and thus increases the cell proliferating activity. Thus, data on the molecular docking analysis of four natural compounds from Ottelia alismoides (L.) Pers with the two target proteins were reported. Flupenthixol and desmethylastemizole was found to be two efficient ligand molecules based on ligand-target interaction. In stereochemical quality assessment, the Ramachandran plot analysis of receptors indicates the better stereochemical characteristics for receptor-ligand interaction.



Molecular docking, CFLAR, TRAF2, apoptosis, lung carcinoma, mutation.



Das et al. Bioinformation 17(4): 470-478 (2021)


Edited by

P Kangueane






Biomedical Informatics



This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.