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In silico screening of chalcones against Epstein-Barr virusnuclear antigen 1 protein |
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| รหัสดีโอไอ | |
| Creator | 1. Nitchakan Darai 2. Panupong Mahalapbutr 3. Kanyani Sangpheak 4. Chompoonut Rungnim 5. Peter Wolschann 6. Nawee Kungwan 7. Thanyada Rungrotmongkol |
| Title | In silico screening of chalcones against Epstein-Barr virusnuclear antigen 1 protein |
| Publisher | Research and Development Office, Prince of Songkla University |
| Publication Year | 2563 |
| Journal Title | Songklanakarin Journal of Science and Technology |
| Journal Vol. | 42 |
| Journal No. | 4 |
| Page no. | 802-810 |
| Keyword | chalcone, Epstein-Barr virus nuclear antigen 1 protein, natural products, molecular docking, molecular dynamicssimulation |
| URL Website | https://rdo.psu.ac.th/sjstweb/index.php |
| ISSN | 0125-3395 |
| Abstract | The Epstein-Barr nuclear antigen 1 (EBNA1) is a crucial protein expressed by the Epstein-Barr virus (EBV). TheEBNA1 is necessary for the replication and transcriptional regulation of latent gene expression of the EBV. Therefore, it isconnected with some diseases, especially malignancies. Previous studies have shown that chalcone potentially inhibited the EBVvirus; therefore, in this study a series of chalcones were screened in silico toward EBNA1 by the use molecular docking andmolecular dynamics simulation. The results suggested that chalcone 3a displayed significantly greater binding affinity than thereported anti-EBV agents. The EBNA1 residues K477, I481, N519, K586, and T590 contributed mainly for the chalcone 3abinding at the recognition helix site. Altogether, this chalcone might serve as a lead compound acting against EBNA1. |
