Development of quantitative ion physic chemistry properties-activity relationship (QIPAR) and docking simulation for sars-covid-2 protein

Tat Pham Van, Quang Nguyen Minh, Thuy Bui Thi Phuong, Hoa Tran Thai, Duoc Nguyen Thanh

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.


Keywords


hybrid QIPAR models; docking simulation; Ion-Binding Site

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References


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DOI: https://doi.org/10.51316/jca.2021.087

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