Digging for the Discovery of Sars-Cov-2 Nsp12 Inhibitors: A Pharmacophore-Based and Molecular Dynamics Simulation Study

Digging for the Discovery of Sars-Cov-2 Nsp12 Inhibitors: A Pharmacophore-Based and Molecular Dynamics Simulation Study Publisher

Askari FS¹ ; Ebrahimi M² ; Parhiz J² ; Hassanpour M¹ ; Mohebbi A¹ ; Mirshafiey A³

Show Affiliations

1. Vista Aria Rena Gene Inc., Golestan Province, Gorgan, 4918653885, Iran
2. Neonatal and Children's Health Research Center, Golestan University of Medical Sciences, Gorgan, 4918936316, Iran
3. Department of Immunology, School of Public Health, Tehran University of Medical Sciences, Tehran, 1417613151, Iran

Source: Future Virology Published:2022

Abstract

Aim: COVID-19 is a global health threat. Therapeutics are urgently needed to cure patients severely infected with COVID-19. Objective: to investigate potential candidates of nsp12 inhibitors by searching for druggable cavity pockets within the viral protein and drug discovery. Methods: A virtual screening of ZINC natural products on SARS-CoV-2 nsp12's druggable cavity was performed. A lead compound with the highest affinity to nsp12 was simulated dynamically for 10 ns. Results: ZINC03977803 was nominated as the lead compound. The results showed stable interaction between ZINC03977803 and nsp12 during 10 ns. Discussion: ZINC03977803 showed stable interaction with the catalytic subunit of SARS-CoV-2, nsp12. It could inhibit the SARS-CoV-2 life cycle by direct interaction with nsp12 and inhibit RdRp complex formation. © 2022 Future Medicine Ltd.

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Experts (# of related papers)

Massoud Amanlou (2)

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Style	Citing Format
MLA	Askari FS, et al.. "Digging for the Discovery of Sars-Cov-2 Nsp12 Inhibitors: A Pharmacophore-Based and Molecular Dynamics Simulation Study." Future Virology, vol. 17, no. 10, 2022, pp. 743-759.
APA	Askari FS, Ebrahimi M, Parhiz J, Hassanpour M, Mohebbi A, Mirshafiey A (2022). Digging for the Discovery of Sars-Cov-2 Nsp12 Inhibitors: A Pharmacophore-Based and Molecular Dynamics Simulation Study. Future Virology, 17(10), 743-759.
Chicago	Askari FS, Ebrahimi M, Parhiz J, Hassanpour M, Mohebbi A, Mirshafiey A. "Digging for the Discovery of Sars-Cov-2 Nsp12 Inhibitors: A Pharmacophore-Based and Molecular Dynamics Simulation Study." Future Virology 17, no. 10 (2022): 743-759.
Harvard	Askari FS et al. (2022) 'Digging for the Discovery of Sars-Cov-2 Nsp12 Inhibitors: A Pharmacophore-Based and Molecular Dynamics Simulation Study', Future Virology, 17(10), pp. 743-759.
Vancouver	Askari FS, Ebrahimi M, Parhiz J, Hassanpour M, Mohebbi A, Mirshafiey A. Digging for the Discovery of Sars-Cov-2 Nsp12 Inhibitors: A Pharmacophore-Based and Molecular Dynamics Simulation Study. Future Virology. 2022;17(10):743-759.
BibTex	@article{ author = {Askari FS and Ebrahimi M and Parhiz J and Hassanpour M and Mohebbi A and Mirshafiey A}, title = {Digging for the Discovery of Sars-Cov-2 Nsp12 Inhibitors: A Pharmacophore-Based and Molecular Dynamics Simulation Study}, journal = {Future Virology}, volume = {17}, number = {10}, pages = {743-759}, year = {2022} }
RIS	TY - JOUR AU - Askari FS AU - Ebrahimi M AU - Parhiz J AU - Hassanpour M AU - Mohebbi A AU - Mirshafiey A TI - Digging for the Discovery of Sars-Cov-2 Nsp12 Inhibitors: A Pharmacophore-Based and Molecular Dynamics Simulation Study JO - Future Virology VL - 17 IS - 10 SP - 743 EP - 759 PY - 2022 ER -

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