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Insights from the molecular docking analysis of gambogic acid with the Chikungunya spike glycoprotein E2



Sadia Qamar1, Amna Syeda1, M. Amjad Beg2 & M. Irfan Qureshi1*



1Proteomics and Bioinformatics Lab, Department of Biotechnology, Jamia Millia Islamia, New Delhi 110025; 2Centre for Interdisciplinary Research, Jamia Millia Islamia, New Delhi 110025; *Corresponding author



Sadia Qamar E-mail: zadiaqamar11@gmail.com

Amna Syeda E-mail: syedaamna53@yahoo.com

M. Amjad Beg E-mail: amjadbeg006@gmail.com

M. Irfan Qureshi E-mail: mirfanq@gmail.com; miqureshi@jmi.ac.in


Article Type

Research Article



Received May 1, 2023; Revised May 31, 2023; Accepted May 31, 2023, Published May 31, 2023



Chikungunya fever is a mosquito-borne disease caused by the chikungunya virus (CHIKV) and has drawn substantial attention in recent years. So far, no effective treatment is available in the form of drugs or vaccines. In this study, we aimed to screen some drugs against the pathogenic Chikungunya virus through a molecular docking approach. As a fact, the spike E2 protein plays an important role in viral attachment to the human host cell, binding to a cell receptor MXRA8. The molecules screened for in-silico interaction against MXRA8 were selected with top hit based on binding affinity. The existing intermolecular bonds were investigated further in the active site of the protein that interacts with the top-hit ligands. Gambogic acid (guttic acid) was depicted as the furthermost potential inhibitor when compared to the others it had the lowest binding affinity (-10.9 kcal/mol). Gambogic acid, as a potential antiviral agent against the spike E2 protein, could be a promising candidate.



Chikungunya, spike protein E2, binding energy, gambogic acid, docking, healthcare



Qamar et al. Bioinformation 19(5): 525-530 (2023)


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.