Analysis of Conocurvone, Ganoderic Acid a and Oleuropein Molecules Against the Main Protease Molecule of Covid-19 by in Silico Approaches: Molecular Dynamics Docking Studies

Analysis of Conocurvone, Ganoderic Acid a and Oleuropein Molecules Against the Main Protease Molecule of Covid-19 by in Silico Approaches: Molecular Dynamics Docking Studies Publisher

Le QH^{1, 2} ; Far BF³ ; Sajadi SM⁴ ; Jahromi BS⁵ ; Kaspour S⁶ ; Cakir B^{7, 8} ; Abdelmalek Z^{1, 2} ; Inc M^{9, 10}

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1. Institute of Research and Development, Duy Tan University, Da Nang, Viet Nam
2. School of Medicine and Pharmacy, Duy Tan University, Da Nang, Viet Nam
3. Department of Chemistry, Iran University of Science and Technology, Tehran, Iran
4. Department of Nutrition, Cihan University-Erbil, Kurdistan Region, Iraq
5. Biological Science Department, Western Michigan University, 1903W Michigan Avenue, Kalamazoo, 49008-5410, MI, United States
6. Department of Paramed, Tehran University of Medical Science, Tehran, Iran
7. Halal Food R&D Center, Istanbul S. Zaim University (IZU), Halkali, Kucukcekmece, Istanbul, Turkey
8. IZU Food and Agricultural Research Center (GTUAM), Halkali Campus, Kucukcekmece, Istanbul, 34303, Turkey
9. Science Faculty, Department of Mathematics, Firat University, Elazig, 23119, Turkey
10. Department of Medical Research, China Medical University, Taichung, 40402, Taiwan

Source: Engineering Analysis with Boundary Elements Published:2023

Abstract

Traditional medicines against COVID-19 have taken important outbreaks evidenced by multiple cases, controlled clinical research, and randomized clinical trials. Furthermore, the design and chemical synthesis of protease inhibitors, one of the latest therapeutic approaches for virus infection, is to search for enzyme inhibitors in herbal compounds to achieve a minimal amount of side-effect medications. Hence, the present study aimed to screen some naturally derived biomolecules with anti-microbial properties (anti-HIV, antimalarial, and anti-SARS) against COVID-19 by targeting coronavirus main protease via molecular docking and simulations. Docking was performed using SwissDock and Autodock4, while molecular dynamics simulations were performed by the GROMACS-2019 version. The results showed that Oleuropein, Ganoderic acid A, and conocurvone exhibit inhibitory actions against the new COVID-19 proteases. These molecules may disrupt the infection process since they were demonstrated to bind at the coronavirus major protease's active site, affording them potential leads for further research against COVID-19. © 2023

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Style	Citing Format
MLA	Le QH, et al.. "Analysis of Conocurvone, Ganoderic Acid a and Oleuropein Molecules Against the Main Protease Molecule of Covid-19 by in Silico Approaches: Molecular Dynamics Docking Studies." Engineering Analysis with Boundary Elements, vol. 150, no. , 2023, pp. 583-598.
APA	Le QH, Far BF, Sajadi SM, Jahromi BS, Kaspour S, Cakir B, Abdelmalek Z, Inc M (2023). Analysis of Conocurvone, Ganoderic Acid a and Oleuropein Molecules Against the Main Protease Molecule of Covid-19 by in Silico Approaches: Molecular Dynamics Docking Studies. Engineering Analysis with Boundary Elements, 150(), 583-598.
Chicago	Le QH, Far BF, Sajadi SM, Jahromi BS, Kaspour S, Cakir B, Abdelmalek Z, Inc M. "Analysis of Conocurvone, Ganoderic Acid a and Oleuropein Molecules Against the Main Protease Molecule of Covid-19 by in Silico Approaches: Molecular Dynamics Docking Studies." Engineering Analysis with Boundary Elements 150, no. (2023): 583-598.
Harvard	Le QH et al. (2023) 'Analysis of Conocurvone, Ganoderic Acid a and Oleuropein Molecules Against the Main Protease Molecule of Covid-19 by in Silico Approaches: Molecular Dynamics Docking Studies', Engineering Analysis with Boundary Elements, 150(), pp. 583-598.
Vancouver	Le QH, Far BF, Sajadi SM, Jahromi BS, Kaspour S, Cakir B, et al.. Analysis of Conocurvone, Ganoderic Acid a and Oleuropein Molecules Against the Main Protease Molecule of Covid-19 by in Silico Approaches: Molecular Dynamics Docking Studies. Engineering Analysis with Boundary Elements. 2023;150():583-598.
BibTex	@article{ author = {Le QH and Far BF and Sajadi SM and Jahromi BS and Kaspour S and Cakir B and Abdelmalek Z and Inc M}, title = {Analysis of Conocurvone, Ganoderic Acid a and Oleuropein Molecules Against the Main Protease Molecule of Covid-19 by in Silico Approaches: Molecular Dynamics Docking Studies}, journal = {Engineering Analysis with Boundary Elements}, volume = {150}, number = {}, pages = {583-598}, year = {2023} }
RIS	TY - JOUR AU - Le QH AU - Far BF AU - Sajadi SM AU - Jahromi BS AU - Kaspour S AU - Cakir B AU - Abdelmalek Z AU - Inc M TI - Analysis of Conocurvone, Ganoderic Acid a and Oleuropein Molecules Against the Main Protease Molecule of Covid-19 by in Silico Approaches: Molecular Dynamics Docking Studies JO - Engineering Analysis with Boundary Elements VL - 150 IS - SP - 583 EP - 598 PY - 2023 ER -

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