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

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

doi:10.51316/jca.2021.087

Authors

Pham Van Tat Institute of Development and Applied Economics, Hoa Sen University, VIETNAM Author
Nguyen Minh Quang Faculty of Chemical Engineering, Industrial University of Ho Chi Minh City, VIETNAM Author
Bui Thi Phuong Thuy Faculty of Basic Sciences, Van Lang University, VIETNAM Author
Tran Thai Hoa Department of Chemistry, University of Sciences, Hue University, Hue, VIETNAM Author
Nguyen Thanh Duoc Faculty of Pharmacy, Hong Bang International University, VIETNAM Author

DOI:

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

Keywords:

SARS-CoV-2, hybrid QIPAR models, docking simulation, Ion-Binding Site

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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