Mushroom-derived bioactive compounds potentially serve as the inhibitors of SARS-CoV-2 main protease: An in silico approach

Rangsinth, Panthakarn; Sillapachaiyaporn, Chanin; Nilkhet, Sunita; Tencomnao, Tewin; Ung, Alison T.; Chuchawankul, Siriporn

doi:10.1016/j.jtcme.2020.12.002

Cited by 69 publications

(60 citation statements)

References 75 publications

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“…The X-ray crystallographic structures of CYP1A1 (PDB ID: 4I8V) [ 17 ], CYP1A2 (PDB ID: 2HI4) [ 18 ], and CYP1B1 (PDB ID: 3PM0) [ 19 ] were retrieved from RCSB Protein Data Bank. Protein structures were processed using the Prepare Protein Set Up in AutoDock tools and converted to PDBQT file format as the inputs for the docking study [ 20 ].…”

Section: Methodsmentioning

confidence: 99%

Momordica charantia L. Extract Protects Hippocampal Neuronal Cells against PAHs-Induced Neurotoxicity: Possible Active Constituents Include Stigmasterol and Vitamin E

2021

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Polycyclic aromatic hydrocarbons (PAHs) have been recognized to cause neurobehavioral dysfunctions and disorder of cognition and behavioral patterns in childhood. Momordica charantia L. (MC) has been widely known for its nutraceutical and health-promoting properties. To date, the effect of MC for the prevention and handling of PAHs-induced neurotoxicity has not been reported. In the current study, the neuroprotective effects of MC and its underlying mechanisms were investigated in mouse hippocampal neuronal cell line (HT22); moreover, in silico analysis was performed with the phytochemicals MC to decipher their potential function as neuroprotectants. MC was demonstrated to possess neuroprotective effect by reducing reactive oxygen species’ (ROS’) production and down-regulating cyclin D1, p53, and p38 mitogen-activated protein kinase (MAPK) protein expressions, resulting in the inhibition of cell apoptosis and the normalization of cell cycle progression. Additionally, 28 phytochemicals of MC and their competence on inhibiting cytochrome P450 (CYP: CYP1A1, CYP1A2, and CYP1B1) functions were resolved. In silico analysis of vitamin E and stigmasterol revealed that their binding to either CYP1A1 or CYP1A2 was more efficient than the binding of each positive control (alizarin or purpurin). Together, MC is potentially an interesting neuroprotectant including vitamin E and stigmasterol as probable active components for the prevention for PAHs-induced neurotoxicity.

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Section: Methodsmentioning

confidence: 99%

Momordica charantia L. Extract Protects Hippocampal Neuronal Cells against PAHs-Induced Neurotoxicity: Possible Active Constituents Include Stigmasterol and Vitamin E

2021

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“…A Thailand-based research group, supported by Chulalongkorn University of Bangkok, recently revealed six low-toxic/non-toxic compounds in mushrooms having SARS-CoV-2 protease inhibitory activity [4].…”

Section: Medicinalmentioning

confidence: 99%

Can Medicinal Mushrooms Fight Against SARS-CoV-2/COVID-19?

Mohiuddin¹

2021

CCIJAVS

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“…Moreover, a molecular docking study discussed the proposed binding of rutin with M pro , RdRp, PL pro , and S-proteins of SARS-CoV-2 which its anti-SARS-CoV-2 activity was confirmed in vitro as well. 9 , 10 , 11 , 12 …”

Section: Introductionmentioning

confidence: 99%

Calendulaglycoside A showing potential activity against SARS-CoV-2 main protease: Molecular docking, molecular dynamics, and SAR studies

Zaki

Ashour

Elhady

et al. 2022

Journal of Traditional and Complementary Medicine

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Background and Aim The discovery of drugs capable of inhibiting SARS-CoV-2 is a priority for human beings due to the severity of the global health pandemic caused by COVID-19. To this end, natural products can provide therapeutic alternatives that could be employed as an effective safe treatment for COVID-19. Experimental procedure Twelve compounds were isolated from the aerial parts of C. officinalis L. and investigated for their inhibitory activities against SARS-CoV-2 M pro compared to its co-crystallized N3 inhibitor using molecular docking studies. Furthermore, a 100 ns MD simulation was performed for the most active two promising compounds, Calendulaglycoside A (SAP5) and Osteosaponin-I (SAP8). Results and Conclusion At first, molecular docking studies showed interesting binding scores as compared to the N3 inhibitor. Calendulaglycoside A (SAP5) achieved a superior binding than the co-crystallized inhibitor indicating promising affinity and intrinsic activity towards the M pro of SARS-CoV-2 as well. Moreover, findings illustrated preferential stability for SAP5 within the M pro pocket over that of N3 beyond the 40 ns MD simulation course. Structural preferentiality for triterpene-M pro binding highlights the significant role of 17 β -glucosyl and carboxylic 3 α -galactosyl I moieties through high electrostatic interactions across the MD simulation trajectories. Furthermore, this study clarified a promising SAR responsible for the antiviral activity against the SARS-CoV-2 M pro and the design of new drug candidates targeting it as well. The above findings could be promising for fast examining the previously isolated triterpenes both pre-clinically and clinically for the treatment of COVID-19.

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Mushroom-derived bioactive compounds potentially serve as the inhibitors of SARS-CoV-2 main protease: An in silico approach

Cited by 69 publications

References 75 publications

Momordica charantia L. Extract Protects Hippocampal Neuronal Cells against PAHs-Induced Neurotoxicity: Possible Active Constituents Include Stigmasterol and Vitamin E

Momordica charantia L. Extract Protects Hippocampal Neuronal Cells against PAHs-Induced Neurotoxicity: Possible Active Constituents Include Stigmasterol and Vitamin E

Can Medicinal Mushrooms Fight Against SARS-CoV-2/COVID-19?

Calendulaglycoside A showing potential activity against SARS-CoV-2 main protease: Molecular docking, molecular dynamics, and SAR studies

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