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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
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Date
2021
Authors
Tat Pham Van
Quang Nguyen Minh
Thuy Bui Thi Phuong
Hoa Tran Thai
Duoc Nguyen Thanh
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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.
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Keywords
SARS-CoV-2,
hybrid QIPAR models,
docking simulation,
Ion-Binding Site