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Journal articles on the topic 'SARS-CoV-2 Main Protease'

Author: Grafiati

Published: 4 June 2025

Last updated: 1 August 2025

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1

Silva Andrade, Bruno, Preetam Ghosh, Debmalya Barh, et al. "Computational screening for potential drug candidates against the SARS-CoV-2 main protease." F1000Research 9 (June 4, 2020): 514. http://dx.doi.org/10.12688/f1000research.23829.1.

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Background: SARS-CoV-2 is the causal agent of the current coronavirus disease 2019 (COVID-19) pandemic. They are enveloped, positive-sense, single-stranded RNA viruses of the Coronaviridae family. Proteases of SARS-CoV-2 are necessary for viral replication, structural assembly, and pathogenicity. The approximately 33.8 kDa Mpro protease of SARS-CoV-2 is a non-human homologue and is highly conserved among several coronaviruses, indicating that Mpro could be a potential drug target for Coronaviruses. Methods: Herein, we performed computational ligand screening of four pharmacophores (OEW, remdes

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2

Silva Andrade, Bruno, Preetam Ghosh, Debmalya Barh, et al. "Computational screening for potential drug candidates against the SARS-CoV-2 main protease." F1000Research 9 (December 21, 2020): 514. http://dx.doi.org/10.12688/f1000research.23829.2.

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Background: SARS-CoV-2 is the causal agent of the current coronavirus disease 2019 (COVID-19) pandemic. They are enveloped, positive-sense, single-stranded RNA viruses of the Coronaviridae family. Proteases of SARS-CoV-2 are necessary for viral replication, structural assembly, and pathogenicity. The approximately 33.8 kDa Mpro protease of SARS-CoV-2 is a non-human homologue and is highly conserved among several coronaviruses, indicating that Mpro could be a potential drug target for Coronaviruses. Methods: Herein, we performed computational ligand screening of four pharmacophores (OEW, remdes

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3

Lockbaum, Gordon J., Archie C. Reyes, Jeong Min Lee, et al. "Crystal Structure of SARS-CoV-2 Main Protease in Complex with the Non-Covalent Inhibitor ML188." Viruses 13, no. 2 (2021): 174. http://dx.doi.org/10.3390/v13020174.

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Viral proteases are critical enzymes for the maturation of many human pathogenic viruses and thus are key targets for direct acting antivirals (DAAs). The current viral pandemic caused by SARS-CoV-2 is in dire need of DAAs. The Main protease (Mpro) is the focus of extensive structure-based drug design efforts which are mostly covalent inhibitors targeting the catalytic cysteine. ML188 is a non-covalent inhibitor designed to target SARS-CoV-1 Mpro, and provides an initial scaffold for the creation of effective pan-coronavirus inhibitors. In the current study, we found that ML188 inhibits SARS-C

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4

Angourani, Hossein Rabbi, Armin Zarei, Maryam Manafi Moghadam, Ali Ramazani, and Andrea Mastinu. "Investigation on the Essential Oils of the Achillea Species: From Chemical Analysis to the In Silico Uptake against SARS-CoV-2 Main Protease." Life 13, no. 2 (2023): 378. http://dx.doi.org/10.3390/life13020378.

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In this study, phytochemicals extracted from three different Achillea genera were identified and analyzed to be screened for their interactions with the SARS-CoV-2 main protease. In particular, the antiviral potential of these natural products against the SARS-CoV-2 main protease was investigated, as was their effectiveness against the SARS-CoV-1 main protease as a standard (due to its high similarity with SARS-CoV-2). These enzymes play key roles in the proliferation of viral strains in the human cytological domain. GC-MS analysis was used to identify the essential oils of the Achillea specie

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5

Vinson, Valda. "Targeting the SARS-CoV-2 main protease." Science 371, no. 6536 (2021): 1328.5–1329. http://dx.doi.org/10.1126/science.371.6536.1328-e.

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6

Agost-Beltrán, Laura, Sergio de la Hoz-Rodríguez, Lledó Bou-Iserte, Santiago Rodríguez, Adrián Fernández-de-la-Pradilla, and Florenci V. González. "Advances in the Development of SARS-CoV-2 Mpro Inhibitors." Molecules 27, no. 8 (2022): 2523. http://dx.doi.org/10.3390/molecules27082523.

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Since the outbreak of COVID-19, one of the strategies used to search for new drugs has been to find inhibitors of the main protease (Mpro) of the virus SARS-CoV-2. Initially, previously reported inhibitors of related proteases such as the main proteases of SARS-CoV and MERS-CoV were tested. A huge effort was then carried out by the scientific community to design, synthesize and test new small molecules acting as inactivators of SARS-CoV-2 Mpro. From the chemical structure view, these compounds can be classified into two main groups: one corresponds to modified peptides displaying an adequate s

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7

Meewan, Ittipat, Jacob Kattoula, Julius Y. Kattoula, et al. "Discovery of Triple Inhibitors of Both SARS-CoV-2 Proteases and Human Cathepsin L." Pharmaceuticals 15, no. 6 (2022): 744. http://dx.doi.org/10.3390/ph15060744.

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One inhibitor of the main SARS-CoV-2 protease has been approved recently by the FDA, yet it targets only SARS-CoV-2 main protease (Mpro). Here, we discovered inhibitors containing thiuram disulfide or dithiobis-(thioformate) tested against three key proteases involved in SARS-CoV-2 replication, including Mpro, SARS-CoV-2 papain-like protease (PLpro), and human cathepsin L. The use of thiuram disulfide and dithiobis-(thioformate) covalent inhibitor warheads was inspired by an idea to find a better alternative than disulfiram, an approved treatment for chronic alcoholism that is currently in pha

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8

Eleftheriou, Phaedra, Dionysia Amanatidou, Anthi Petrou, and Athina Geronikaki. "In Silico Evaluation of the Effectivity of Approved Protease Inhibitors against the Main Protease of the Novel SARS-CoV-2 Virus." Molecules 25, no. 11 (2020): 2529. http://dx.doi.org/10.3390/molecules25112529.

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The coronavirus disease, COVID-19, caused by the novel coronavirus SARS-CoV-2, which first emerged in Wuhan, China and was made known to the World in December 2019 turned into a pandemic causing more than 126,124 deaths worldwide up to April 16th, 2020. It has 79.5% sequence identity with SARS-CoV-1 and the same strategy for host cell invasion through the ACE-2 surface protein. Since the development of novel drugs is a long-lasting process, researchers look for effective substances among drugs already approved or developed for other purposes. The 3D structure of the SARS-CoV-2 main protease wa

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9

Eberle, Raphael Josef, Mônika Aparecida Coronado, Ian Gering, et al. "Tau protein aggregation associated with SARS-CoV-2 main protease." PLOS ONE 18, no. 8 (2023): e0288138. http://dx.doi.org/10.1371/journal.pone.0288138.

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The primary function of virus proteases is the proteolytic processing of the viral polyprotein. These enzymes can also cleave host cell proteins, which is important for viral pathogenicity, modulation of cellular processes, viral replication, the defeat of antiviral responses and modulation of the immune response. It is known that COVID-19 can influence multiple tissues or organs and that infection can damage the functionality of the brain in multiple ways. After COVID-19 infections, amyloid-β, neurogranin, tau and phosphorylated tau were detected extracellularly, implicating possible neurodeg

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10

Azouz, Nurit P., Andrea Klingler, Victoria Callahan, et al. "Alpha 1 Antitrypsin is an Inhibitor of the SARS-CoV-2–Priming Protease TMPRSS2." Pathogens and Immunity 6, no. 1 (2021): 55–74. http://dx.doi.org/10.20411/pai.v6i1.408.

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Background: Host proteases have been suggested to be crucial for dissemination of MERS, SARS-CoV, and SARS-CoV-2 coronaviruses, but the relative contribution of membrane versus intracellular proteases remains controversial. Transmembrane serine protease 2 (TMPRSS2) is regarded as one of the main proteases implicated in the coronavirus S protein priming, an important step for binding of the S protein to the angiotensin-converting enzyme 2 (ACE2) receptor before cell entry. Methods: We developed a cell-based assay to identify TMPRSS2 inhibitors. Inhibitory activity was established in SARS-CoV-2

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11

Berinyuy, Eustace, Jonathan Ibrahim, and Blessing Alozieuwa. "Azadirachtin-A a bioactive compound from Azadiracta indica is a potential inhibitor of SARS-CoV-2 main protease." AROC in Pharmaceutical and Biotechnology 01, no. 01 (2021): 01–08. http://dx.doi.org/10.53858/arocpb01010108.

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Despite the growing scientific interest in finding effective treatment, SARS-CoV-2 virus remains a global major health burden and public health emergency. SARS-CoV main protease (Mpro) also known as chymotrypsin-like protease (3CLpro) is an important protein identified to be vital for SARS-CoV-2 survival. However, to date, there are no clinically approved drugs or antibodies specific for SARS-CoV-2. In the present study, we evaluated the interaction of 3CLpro with azadirachtin-A a bioactive compound from Azadiracta indica using in silico molecular docking study. Our results revealed that Azadi

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12

Frausto-Parada, Francisco, Ismael Várgas-Rodríguez, Itzel Mercado-Sánchez, et al. "Grammatical evolution-based design of SARS-CoV-2 main protease inhibitors." Physical Chemistry Chemical Physics 24, no. 8 (2022): 5233–45. http://dx.doi.org/10.1039/d1cp04159b.

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13

Gao, Kaifu, Rui Wang, Jiahui Chen, Jetze J. Tepe, Faqing Huang, and Guo-Wei Wei. "Perspectives on SARS-CoV-2 Main Protease Inhibitors." Journal of Medicinal Chemistry 64, no. 23 (2021): 16922–55. http://dx.doi.org/10.1021/acs.jmedchem.1c00409.

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14

Vinson, Valda. "Targeting the main protease of SARS-CoV-2." Science 373, no. 6557 (2021): 866.14–868. http://dx.doi.org/10.1126/science.373.6557.866-n.

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15

Estrada, Ernesto. "Topological analysis of SARS CoV-2 main protease." Chaos: An Interdisciplinary Journal of Nonlinear Science 30, no. 6 (2020): 061102. http://dx.doi.org/10.1063/5.0013029.

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16

Rebetez, Thierry. "SARS-CoV-2 Main Protease: A Kinetic Approach." Journal of Physical Chemistry & Biophysics 12, no. 3 (2022): 11. https://doi.org/10.5281/zenodo.14604335.

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Background: In this article, I present a new model of the interaction of the main protease (Mpro) from SARS-CoV-2 virus with its substrate. The reaction scheme used to describe this mechanism is an extension of the well-known Michaelis-Menten model proposed in 1913 by Leonor Michaelis and Maud Menten. The model I present here takes into account that one Mpro enzyme monomer interacts with another Mpro monomer in the presence of the substrate, leading to the formation of an enzyme dimer bound to one substrate molecule. This reaction mechanism is also known in the literature as substrate-induced

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17

Baev, Dmitry S., Mikhail E. Blokhin, Varvara Yu Chirkova, et al. "Triterpenic Acid Amides as Potential Inhibitors of the SARS-CoV-2 Main Protease." Molecules 28, no. 1 (2022): 303. http://dx.doi.org/10.3390/molecules28010303.

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Although the incidence and mortality of SARS-CoV-2 infection has been declining during the pandemic, the problem related to designing novel antiviral drugs that could effectively resist viruses in the future remains relevant. As part of our continued search for chemical compounds that are capable of exerting an antiviral effect against the SARS-CoV-2 virus, we studied the ability of triterpenic acid amides to inhibit the SARS-CoV-2 main protease. Molecular modeling suggested that the compounds are able to bind to the active site of the main protease via non-covalent interactions. The FRET-base

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18

Mukusheva, G. K., N. N. Toigambekova, N. G. Bazarnova, et al. "SYNTHESIS AND INVESTIGATION OF THE DERIVATIVES OF QUININE ALKALOID AS POTENTIAL INHIBITORS OF THE MAIN PROTEASE SARS-COV-2 Mpro." Chemical Journal of Kazakhstan, no. 1 (March 30, 2023): 5–14. http://dx.doi.org/10.51580/2023-1.2710-1185.01.

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The appearance of severe acute respiratory syndrome (SARS-CoV-2) created a pandemic in 212 countries, resulting in over 27 million of infections and about 900.000 deaths worldwide. SARS-CoV-2 has a capability to encode cysteine proteases. The goals is to consider the optimal methods of Mpro proteases for the development of anti-SARS-CoV-2 drugs. Methods. The structure of the synthesized compounds was established by 1H and 13C NMR, IR, and UV. A detail of quantum molecular descriptors of the title compounds such as Ionization Potential (IP) and Electron Affinities (EA), Hardness (η), Softness (

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19

Komissarov, Alexey, Maria Karaseva, Marina Roschina, Sergey Kostrov, and Ilya Demidyuk. "The SARS-CoV-2 main protease doesn’t induce cell death in human cells in vitro." PLOS ONE 17, no. 5 (2022): e0266015. http://dx.doi.org/10.1371/journal.pone.0266015.

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Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the cause of coronavirus disease 2019 (COVID-19) which has extremely rapidly spread worldwide. In order to develop the effective antiviral therapies, it is required to understand the molecular mechanisms of the SARS-CoV-2 pathogenesis. The main protease, or 3C-like protease (3CLpro), plays the essential role in the coronavirus replication that makes the enzyme a promising therapeutic target. Viral enzymes are known to be multifunctional. Particularly, 3CLpro of SARS-CoV was shown to induce apoptosis in addition to its main functio

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20

Huang, Sheng-Teng, Yeh Chen, Wei-Chao Chang, et al. "Scutellaria barbata D. Don Inhibits the Main Proteases (Mpro and TMPRSS2) of Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) Infection." Viruses 13, no. 5 (2021): 826. http://dx.doi.org/10.3390/v13050826.

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In late 2019, the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) pandemic emerged to severely impact the global population, creating an unprecedented need for effective treatments. This study aims to investigate the potential of Scutellaria barbata D. Don (SB) as a treatment for SARS-CoV-2 infection through the inhibition of the proteases playing important functions in the infection by SARS-CoV-2. FRET assay was applied to investigate the inhibitory effects of SB on the two proteases involved in SARS-CoV-2 infection, Mpro and TMPRSS2. Additionally, to measure the potential effect

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21

Silva-Lopez, Raquel Elisa. "The main protease of SARS-CoV-2 as therapeutic target to development specific drugs to treat COVID-19." Journal of Applied Biotechnology & Bioengineering 7, no. 5 (2020): 185–89. http://dx.doi.org/10.15406/jabb.2020.07.00232.

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The pandemic disease caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) denominated COVID-19 is an important problem of world public health because do not have specific drugs and vaccines available to control the disease progression and the rapid virusspreading. SARS-CoV-2 genome resemble to other SARS-CoV andMERS-COVcoronaviruses genomes, thus drugs developed for SARS and MERS treatment may be used for COVID-19. The aim of this work is discuss the molecular target of SARS-CoV-2, the main protease, a chymotrypsin-like named as 3CLpro, for a rational devolpment of specific m

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22

Sekiou, O., W. Kherfane, M. Boumendjel, H. Cheniti, A. Benselhoub, and S. Bellucci. "Cathepsin inhibitors as potent inhibitors against SARS-CoV-2 main protease. In silico molecular screening and toxicity prediction." Ukrainian Biochemical Journal 95, no. 1 (2023): 90–102. http://dx.doi.org/10.15407/ubj95.01.090.

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Since the emergence of the newly identified Coronavirus SARS-COV-2, no targeted therapeutic agents for COVID-19 treatment are available, and effective treatment options remain very limited. Successful crystallization of the SARS-CoV-2 main protease (Mpro, PDB-ID 6LU7) made possible the research on finding its potential inhibitors for the prevention of virus replication. To conduct molecular docking, we selected ten representatives of the Cathepsin inhibitors family as possible ligands with a high potential of binding the active site of SARS-CoV-2 main protease as a potential target. The result

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23

Soulère, Laurent, Thibaut Barbier, and Yves Queneau. "In Silico Identification of Potential Inhibitors of the SARS-CoV-2 Main Protease among a PubChem Database of Avian Infectious Bronchitis Virus 3CLPro Inhibitors." Biomolecules 13, no. 6 (2023): 956. http://dx.doi.org/10.3390/biom13060956.

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Remarkable structural homologies between the main proteases of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and the avian infectious bronchitis virus (IBV) were revealed by comparative amino-acid sequence and 3D structural alignment. Assessing whether reported IBV 3CLPro inhibitors could also interact with SARS-CoV-2 has been undertaken in silico using a PubChem BioAssay database of 388 compounds active on the avian infectious bronchitis virus 3C-like protease. Docking studies of this database on the SARS-CoV-2 protease resulted in the identification of four covalent inhibi

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24

Numan, Muhammad Numan, Amar Ajmal, Iqra Akbar Iqra, Syed Mubassir Shah Mubassir Shah, and Arif Ali. "Computational Identification of New Inhibitors for 3C-Like Protease: A Potential Drug Target in Coronavirus." Inkwell Innovations in Life Sciences 1, no. 1 (2024): 13–26. https://doi.org/10.63079/iils.01.01.033.

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SARS CoV-2 is a single-strand RNA, positive sense and enveloped beta coronavirus that causes respiratory, nervous, hepatic, and human gastrointestinal diseases. Due to the presence of spike glycoprotein, it appears crown or corona-like. SARS-CoV-2 is more contagious and has caused more deaths and infections. Old-age people and immune-compromised patients face the greatest risk of death. The main protease (Mpro), also known as the 3CL pro, is responsible for virus replication. Because it differs from human proteases, the main protease of SARS-CoV-2 is considered to be an attractive target for d

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25

Sencanski, Milan, Vladimir Perovic, Snezana B. Pajovic, Miroslav Adzic, Slobodan Paessler, and Sanja Glisic. "Drug Repurposing for Candidate SARS-CoV-2 Main Protease Inhibitors by a Novel In Silico Method." Molecules 25, no. 17 (2020): 3830. http://dx.doi.org/10.3390/molecules25173830.

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The SARS-CoV-2 outbreak caused an unprecedented global public health threat, having a high transmission rate with currently no drugs or vaccines approved. An alternative powerful additional approach to counteract COVID-19 is in silico drug repurposing. The SARS-CoV-2 main protease is essential for viral replication and an attractive drug target. In this study, we used the virtual screening protocol with both long-range and short-range interactions to select candidate SARS-CoV-2 main protease inhibitors. First, the Informational spectrum method applied for small molecules was used for searching

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26

Karpiński, Tomasz M., Marek Kwaśniewski, Marcin Ożarowski, and Rahat Alam. "In silico studies of selected xanthophylls as potential candidates against SARS-CoV-2 targeting main protease (Mpro) and papain-like protease (PLpro)." Herba Polonica 67, no. 2 (2021): 1–8. http://dx.doi.org/10.2478/hepo-2021-0009.

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Summary Introduction: The main protease (Mpro) and the papain-like protease (PLpro) are essential for the replication of SARS-CoV-2. Both proteases can be targets for drugs acting against SARS-CoV-2. Objective: This paper aims to investigate the in silico activity of nine xanthophylls as inhibitors of Mpro and PLpro. Methods: The structures of Mpro (PDB-ID: 6LU7) and PLpro (PDB-ID: 6W9C) were obtained from RCSB Protein Data Bank and developed with BIOVIA Discovery Studio. Active sites of proteins were performed using CASTp. For docking the PyRx was used. Pharmacokinetic parameters of ADMET wer

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27

Ahmad, Fawad, Saima Ikram, Jamshaid Ahmad, et al. "Molecular Docking Unveils Prospective Inhibitors for the SARS-COV-2 Main Protease." Sains Malaysiana 50, no. 5 (2021): 1473–83. http://dx.doi.org/10.17576/jsm-2021-5005-26.

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The recent emergence of a novel coronavirus strain (SARS-CoV-2) has stimulated global efforts to identify potential drugs that target proteins expressed by this novel coronavirus. Among these, the main protease of SARS-CoV-2 (3CL-protease (3CLPro), also known as (MPro) is one of the best choices for the scientists to target. 3CLPro is involved in the processing of polyproteins into mature non-structural viral proteins. An X-ray crystallographic structure (PDB ID 6LU7) of this protein was obtained from the PDB database. ChemDiv libraries of ~80,000 antiviral and ~13,000 coronavirus-targeting mo

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28

Miczi, Márió, Mária Golda, Balázs Kunkli, Tibor Nagy, József Tőzsér, and János András Mótyán. "Identification of Host Cellular Protein Substrates of SARS-COV-2 Main Protease." International Journal of Molecular Sciences 21, no. 24 (2020): 9523. http://dx.doi.org/10.3390/ijms21249523.

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The novel severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the causative agent of coronavirus disease-19 (COVID-19) being associated with severe pneumonia. Like with other viruses, the interaction of SARS-CoV-2 with host cell proteins is necessary for successful replication, and cleavage of cellular targets by the viral protease also may contribute to the pathogenesis, but knowledge about the human proteins that are processed by the main protease (3CLpro) of SARS-CoV-2 is still limited. We tested the prediction potentials of two different in silico methods for the identification

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29

PHAM, Quan Minh, Thuy Huong Thi LE, Toan Quoc TRAN, et al. "Initial study on SARS-CoV-2 main protease inhibition mechanism of some potential drugs using molecular docking simulation." Vietnam Journal of Science and Technology 58, no. 6 (2020): 665. http://dx.doi.org/10.15625/2525-2518/58/5/14914.

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The infection by the new coronavirus SARS-CoV-2 (called as COVID-19 disease) is a worldwide emergency, however, there is no antiviral treatment or vaccine until now. The crystal structure of SARS-CoV-2 main protease has been made publicity in the Protein Data Bank recently. Many efforts have been conducted by scientists including the use of several commercial medicines, however, understanding at atomic level how these compounds prevent SARS-CoV-2 protease is still lacking. In this context docking protocol was employed to rapidly estimate the binding affinity and binding pose of six drugs on th

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30

Li, Qingxin, and CongBao Kang. "Progress in Developing Inhibitors of SARS-CoV-2 3C-Like Protease." Microorganisms 8, no. 8 (2020): 1250. http://dx.doi.org/10.3390/microorganisms8081250.

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Coronavirus disease 2019 (COVID-19) is caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The viral outbreak started in late 2019 and rapidly became a serious health threat to the global population. COVID-19 was declared a pandemic by the World Health Organization in March 2020. Several therapeutic options have been adopted to prevent the spread of the virus. Although vaccines have been developed, antivirals are still needed to combat the infection of this virus. SARS-CoV-2 is an enveloped virus, and its genome encodes polyproteins that can be processed into structural and

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Ho, Chien-Yi, Jia-Xin Yu, Yu-Chuan Wang, et al. "A Structural Comparison of SARS-CoV-2 Main Protease and Animal Coronaviral Main Protease Reveals Species-Specific Ligand Binding and Dimerization Mechanism." International Journal of Molecular Sciences 23, no. 10 (2022): 5669. http://dx.doi.org/10.3390/ijms23105669.

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Animal coronaviruses (CoVs) have been identified to be the origin of Severe Acute Respiratory Syndrome (SARS)-CoV, Middle East respiratory syndrome (MERS)-CoV, and probably SARS-CoV-2 that cause severe to fatal diseases in humans. Variations of zoonotic coronaviruses pose potential threats to global human beings. To overcome this problem, we focused on the main protease (Mpro), which is an evolutionary conserved viral protein among different coronaviruses. The broad-spectrum anti-coronaviral drug, GC376, was repurposed to target canine coronavirus (CCoV), which causes gastrointestinal infectio

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32

Yu, Wei, Xiaomin Wu, Yizhen Zhao, et al. "Computational Simulation of HIV Protease Inhibitors to the Main Protease (Mpro) of SARS-CoV-2: Implications for COVID-19 Drugs Design." Molecules 26, no. 23 (2021): 7385. http://dx.doi.org/10.3390/molecules26237385.

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SARS-CoV-2 is highly homologous to SARS-CoV. To date, the main protease (Mpro) of SARS-CoV-2 is regarded as an important drug target for the treatment of Coronavirus Disease 2019 (COVID-19). Some experiments confirmed that several HIV protease inhibitors present the inhibitory effects on the replication of SARS-CoV-2 by inhibiting Mpro. However, the mechanism of action has still not been studied very clearly. In this work, the interaction mechanism of four HIV protease inhibitors Darunavir (DRV), Lopinavir (LPV), Nelfinavir (NFV), and Ritonavire (RTV) targeting SARS-CoV-2 Mpro was explored by

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33

Seitz, Christian, Vedran Markota, Terra Sztain-Pedone, et al. "Developing inhibitors of the SARS-CoV-2 main protease." Biophysical Journal 121, no. 3 (2022): 192a. http://dx.doi.org/10.1016/j.bpj.2021.11.1796.

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34

Liu, Yang, and KeWu Zeng. "Targeting SARS-CoV-2 main protease for drug discovery." Infectious Diseases Research 1, no. 2 (2020): 5. http://dx.doi.org/10.53388/idr20200802005.

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35

Coelho, Camila, Gloria Gallo, Claudia B. Campos, Leon Hardy, and Martin Würtele. "Biochemical screening for SARS-CoV-2 main protease inhibitors." PLOS ONE 15, no. 10 (2020): e0240079. http://dx.doi.org/10.1371/journal.pone.0240079.

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36

Suárez, Dimas, and Natalia Díaz. "SARS-CoV-2 Main Protease: A Molecular Dynamics Study." Journal of Chemical Information and Modeling 60, no. 12 (2020): 5815–31. http://dx.doi.org/10.1021/acs.jcim.0c00575.

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37

Ullrich, Sven, and Christoph Nitsche. "The SARS-CoV-2 main protease as drug target." Bioorganic & Medicinal Chemistry Letters 30, no. 17 (2020): 127377. http://dx.doi.org/10.1016/j.bmcl.2020.127377.

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Yantih, Novi, Uthami Syabillawati, Esti Mulatsari, and Wahono Sumaryono. "In silico SCREENING OF Ziziphus spina-christi (L.) Desf. AND Strychnos ligustrine COMPOUNDS AS A PROTEASE INHIBITOR OF SARS-COV-2." Journal of Experimental Biology and Agricultural Sciences 9, Spl-2-ICOPMES_2020 (2021): S208—S214. http://dx.doi.org/10.18006/2021.9(spl-2-icopmes_2020).s208.s214.

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Diseases caused by the coronavirus have become an important concern in early 2020. The coronavirus is a new type of virus that is included in the SARS-CoV-2 group. One of the possible mechanisms of SARS-CoV-2 inhibition involves protease receptors inhibition. This research was aimed to in silico screening of Ziziphus spina-christi (L.) Desf., and Strychnos ligustrine active ingredients as the main protease inhibitors of SARS-CoV-2 by assessing the ligand-binding affinity in the binding pocket of SARS-CoV-2 main protease protein. The molecular docking method is generally used to predict the inh

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Shanmugam, Anusuya, Nisha Muralidharan, and M. Michael Gromiha. "Targeting SARS-CoV-2 Spike and Main protease with phytochemicals from Herbs and spices: Molecular Docking and dynamics simulation studies." Journal of Physics: Conference Series 2801, no. 1 (2024): 012013. http://dx.doi.org/10.1088/1742-6596/2801/1/012013.

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Abstract COVID-19, a pandemic disease has affected 480 million people and caused 6 million deaths around the world. Despite the progress made in COVID-19 drug discovery, SARS-CoV-2, the causative agent of this disease continuously mutates and rapidly evolves into new variants. This increases the challenges in drug discovery for COVID-19. As natural products serve as sources of drugs forever, this study applies computational techniques in predicting the natural compounds in herbs and spices of household origin as SARS-CoV-2 spike and protease inhibitors and also verifies the top hits against sp

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Savita, Mahendra Kumar, Neha Bora, Ruby Singh, and Prachi Srivastava. "Screening of camphene as a potential inhibitor targeting SARS-CoV-2 various structural and functional mutants: Through reverse docking approach." Environmental Health Engineering and Management 10, no. 2 (2023): 123–29. http://dx.doi.org/10.34172/ehem.2023.14.

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Background: SARS-CoV was first identified in 2003 but SARS-CoV-2, which gained its recognition again in 2019 as COVID-19, has been a crucial threat worldwide and has caused more death rates than the SARS-CoV but till now no confined treatments are available. The present study aimed to investigate the efficacy of camphene against various structural and functional mutants of SARS-CoV-2 using reverse docking protocol. Methods: To investigate the efficacy of camphene as a potential antiviral drug against COVID-19, against of all possible target proteins in SARS-CoV-2, which could lead to a new pla

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van de Sand, Lukas, Maren Bormann, Mira Alt, et al. "Glycyrrhizin Effectively Inhibits SARS-CoV-2 Replication by Inhibiting the Viral Main Protease." Viruses 13, no. 4 (2021): 609. http://dx.doi.org/10.3390/v13040609.

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The outbreak of SARS-CoV-2 developed into a global pandemic affecting millions of people worldwide. Despite one year of intensive research, the current treatment options for SARS-CoV-2 infected people are still limited. Clearly, novel antiviral compounds for the treatment of SARS-CoV-2 infected patients are still urgently needed. Complementary medicine is used along with standard medical treatment and accessible to a vast majority of people worldwide. Natural products with antiviral activity may contribute to improve the overall condition of SARS-CoV-2 infected individuals. In the present stud

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Baker, Jeremy D., Rikki L. Uhrich, Gerald C. Kraemer, Jason E. Love, and Brian C. Kraemer. "A drug repurposing screen identifies hepatitis C antivirals as inhibitors of the SARS-CoV2 main protease." PLOS ONE 16, no. 2 (2021): e0245962. http://dx.doi.org/10.1371/journal.pone.0245962.

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Effective SARS-CoV-2 antiviral drugs are desperately needed. The SARS-CoV-2 main protease (Mpro) appears as an attractive target for drug development. We show that the existing pharmacopeia contains many drugs with potential for therapeutic repurposing as selective and potent inhibitors of SARS-CoV-2 Mpro. We screened a collection of ~6,070 drugs with a previous history of use in humans for compounds that inhibit the activity of Mpro in vitro and found ~50 compounds with activity against Mpro. Subsequent dose validation studies demonstrated 8 dose responsive hits with an IC50 ≤ 50 μM. Hits fro

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Razali, Rafida, Vijay Kumar Subbiah, and Cahyo Budiman. "Technical Data of Heterologous Expression and Purification of SARS-CoV-2 Proteases Using Escherichia coli System." Data 6, no. 9 (2021): 99. http://dx.doi.org/10.3390/data6090099.

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The SARS-CoV-2 coronavirus expresses two essential proteases: firstly, the 3Chymotrypsin-like protease (3CLpro) or main protease (Mpro), and secondly, the papain-like protease (PLpro), both of which are considered as viable drug targets for the inhibition of viral replication. In order to perform drug discovery assays for SARS-CoV-2, it is imperative that efficient methods are established for the production and purification of 3CLpro and PLpro of SARS-CoV-2, designated as 3CLpro-CoV2 and PLpro-CoV2, respectively. This article expands the data collected in the attempts to express SARS-CoV-2 pro

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Farkaš, Barbara, Marco Minneci, Matas Misevicius, and Isabel Rozas. "A Tale of Two Proteases: MPro and TMPRSS2 as Targets for COVID-19 Therapies." Pharmaceuticals 16, no. 6 (2023): 834. http://dx.doi.org/10.3390/ph16060834.

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Considering the importance of the 2019 outbreak of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) resulting in the coronavirus disease 2019 (COVID-19) pandemic, an overview of two proteases that play an important role in the infection by SARS-CoV-2, the main protease of SARS-CoV-2 (MPro) and the host transmembrane protease serine 2 (TMPRSS2), is presented in this review. After summarising the viral replication cycle to identify the relevance of these proteases, the therapeutic agents already approved are presented. Then, this review discusses some of the most recently reported in

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Mótyán, János András, Mohamed Mahdi, Gyula Hoffka, and József Tőzsér. "Potential Resistance of SARS-CoV-2 Main Protease (Mpro) against Protease Inhibitors: Lessons Learned from HIV-1 Protease." International Journal of Molecular Sciences 23, no. 7 (2022): 3507. http://dx.doi.org/10.3390/ijms23073507.

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Coronavirus disease 2019 (COVID-19), caused by the severe acute respiratory syndrome 2 (SARS-CoV-2), has been one of the most devastating pandemics of recent times. The lack of potent novel antivirals had led to global health crises; however, emergence and approval of potent inhibitors of the viral main protease (Mpro), such as Pfizer’s newly approved nirmatrelvir, offers hope not only in the therapeutic front but also in the context of prophylaxis against the infection. By their nature, RNA viruses including human immunodeficiency virus (HIV) have inherently high mutation rates, and lessons l

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Sulimov, A. V., Kh S. Shikhaliev, O. V. Pyankov, et al. "Development of antiviral drugs based on inhibitors of the SARS-COV-2 main protease." Biomeditsinskaya Khimiya 67, no. 3 (2021): 259–67. http://dx.doi.org/10.18097/pbmc20216703259.

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Docking and quantum-chemical methods have been used for screening of drug-like compounds from the own database of the Voronezh State University to find inhibitors the SARS-CoV-2 main protease, an important enzyme of the coronavirus responsible for the COVID-19 pandemic. Using the SOL program more than 42000 3D molecular structures were docked into the active site of the main protease, and more than 1000 ligands with most negative values of the SOL score were selected for further processing. For all these top ligands, the protein-ligand binding enthalpy has been calculated using the PM7 semiemp

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Augustin, Teresa L., Roxanna Hajbabaie, Matthew T. Harper, and Taufiq Rahman. "Novel Small-Molecule Scaffolds as Candidates against the SARS Coronavirus 2 Main Protease: A Fragment-Guided in Silico Approach." Molecules 25, no. 23 (2020): 5501. http://dx.doi.org/10.3390/molecules25235501.

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The ongoing pandemic caused by the novel coronavirus has been the greatest global health crisis since the Spanish flu pandemic of 1918. Thus far, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has resulted in over 1 million deaths, and there is no cure or vaccine to date. The recently solved crystal structure of the SARS-CoV-2 main protease has been a major focus for drug-discovery efforts. Here, we present a fragment-guided approach using ZINCPharmer, where 17 active fragments known to bind to the catalytic centre of the SARS-CoV-2 main protease (SARS-CoV-2 Mpro) were used as ph

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Sur, Vishma Pratap, Madhab Kumar Sen, and Katerina Komrskova. "In Silico Identification and Validation of Organic Triazole Based Ligands as Potential Inhibitory Drug Compounds of SARS-CoV-2 Main Protease." Molecules 26, no. 20 (2021): 6199. http://dx.doi.org/10.3390/molecules26206199.

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The SARS-CoV-2 virus is highly contagious to humans and has caused a pandemic of global proportions. Despite worldwide research efforts, efficient targeted therapies against the virus are still lacking. With the ready availability of the macromolecular structures of coronavirus and its known variants, the search for anti-SARS-CoV-2 therapeutics through in silico analysis has become a highly promising field of research. In this study, we investigate the inhibiting potentialities of triazole-based compounds against the SARS-CoV-2 main protease (Mpro). The SARS-CoV-2 main protease (Mpro) is known

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Sarfraz, Muhammad, Abdul Rauf, Paul Keller, and Ashfaq Mahmood Qureshi. "N,N′-dialkyl-2-thiobarbituric acid based sulfonamides as potential SARS-CoV-2 main protease inhibitors." Canadian Journal of Chemistry 99, no. 3 (2021): 330–45. http://dx.doi.org/10.1139/cjc-2020-0332.

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An efficient methodology was developed to generate novel N,N′-dialkyl-2-thiobarbituric acid based sulfonamides S1–S4 in good to excellent yields (84%–95%). The synthesized compounds S1–S4 were docked to screen their in silico activities against two enzymes i.e., SARS-CoV-2 main protease enzyme with unliganded active site (2019-nCoV, coronavirus disease 2019, COVID-19) PDB ID: 6Y84 and SARS-CoV-2 Mpro PDB ID: 6LU7. Furthermore, some in silico physicochemical and physicokinetic properties were evaluated using the OSIRIS Property Explorer, Molinspiration property calculator, ADMET property calcul

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Jairajpuri, Mohamad Aman, and Shoyab Ansari. "Using serpins cysteine protease cross-specificity to possibly trap SARS-CoV-2 Mpro with reactive center loop chimera." Clinical Science 134, no. 17 (2020): 2235–41. http://dx.doi.org/10.1042/cs20200767.

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Abstract Human serine protease inhibitors (serpins) are the main inhibitors of serine proteases, but some of them also have the capability to effectively inhibit cysteine proteases. Severe acute respiratory syndrome-coronavirus 2 (SARS-CoV-2) main protease (Mpro) is a chymotrypsin-type cysteine protease that is needed to produce functional proteins essential for virus replication and transcription. Serpin traps its target proteases by presenting a reactive center loop (RCL) as protease-specific cleavage site, resulting in protease inactivation. Mpro target sites with its active site serine and

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