Publication:
Development of quantitative ion physic chemistry properties-activity relationship (QIPAR) and docking simulation for sars-covid-2 protein
Development of quantitative ion physic chemistry properties-activity relationship (QIPAR) and docking simulation for sars-covid-2 protein
| datacite.subject.fos | oecd::Engineering and technology | |
| dc.contributor.author | Tat Pham Van | |
| dc.contributor.author | Quang Nguyen Minh | |
| dc.contributor.author | Thuy Bui Thi Phuong | |
| dc.contributor.author | Hoa Tran Thai | |
| dc.contributor.author | Duoc Nguyen Thanh | |
| dc.date.accessioned | 2022-10-25T07:21:49Z | |
| dc.date.available | 2022-10-25T07:21:49Z | |
| dc.date.issued | 2021 | |
| dc.description.abstract | Currently, many drugs are being studied and potentially used in the treatment of SARS-CoV-2. Compounds studied are mostly organic substances. This work investigates the ability to inhibit SARS-CoV-2 of various 20 metal ions based on their ability to inhibit several biological systems; the physicochemical properties of metal ions were calculated by quantum chemistry DFT (B3LYP/ LanL2DZ) were used to develop the QIPAR hybrid models. Hybrid models QIPARGA-MLR (k = 4) and QIPARGA-ANN with architecture I(4)-HL(9)-O(1) were developed to predict the biological activity of metal ions. Metal ions were also investigated for their inhibitory potential for the protein SARS-CoV-2 (PDB6LU7) by docking simulation techniques. We predicted the binding sites of metal ions to the active sites of the SARS-CoV-2 protein (PDB6LU7). These studies are consistent with their activities against different biological systems. This research will also contribute to the development of metal oxide nanomaterials. | |
| dc.identifier.doi | 10.51316/jca.2021.087 | |
| dc.identifier.uri | http://repository.vlu.edu.vn:443/handle/123456789/329 | |
| dc.language.iso | en_US | |
| dc.relation.ispartof | Vietnam Journal of Catalysis and Adsorption | |
| dc.relation.issn | 0866-7411 | |
| dc.subject | SARS-CoV-2 | |
| dc.subject | hybrid QIPAR models | |
| dc.subject | docking simulation | |
| dc.subject | Ion-Binding Site | |
| dc.title | Development of quantitative ion physic chemistry properties-activity relationship (QIPAR) and docking simulation for sars-covid-2 protein | |
| dc.type | journal-article | |
| dspace.entity.type | Publication | |
| oaire.citation.issue | 1S | |
| oaire.citation.volume | 10 |
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