44 Hits in 3.7 sec

Structure-Function Characteristics of SARS-CoV-2 Proteases and Their Potential Inhibitors from Microbial Sources

Rafida Razali, Haslina Asis, Cahyo Budiman
2021 Microorganisms  
The SARS-CoV-2 viral proteases, 3-chymotrypsin-like protease (3CLpro) and papain-like cysteine protease (PLpro), have become the promising target to study due to their essential functions in spreading  ...  Thus, we have compiled various reported literature in detail on the structures, functions of the SARS-CoV-2 proteases, and potential inhibitors from microbial sources as assistance to other researchers  ...  We thank all members of BRI Protein Group for their critical reading on this manuscript. Conflicts of Interest: The authors declare no conflict of interest.  ... 
doi:10.3390/microorganisms9122481 pmid:34946083 pmcid:PMC8706127 fatcat:dtl3fam36bg5hpm5q63kvhtlzq

Analysis of therapeutic targets for SARS-CoV-2 and discovery of potential drugs by computational methods

Canrong Wu, Yang Liu, Yueying Yang, Peng Zhang, Wu Zhong, Yali Wang, Qiqi Wang, Yang Xu, Mingxue Li, Xingzhou Li, Mengzhu Zheng, Lixia Chen (+1 others)
2020 Acta Pharmaceutica Sinica B  
Structure and screening results of important targets such as 3-chymotrypsin-like protease (3CLpro), Spike, RNA-dependent RNA polymerase (RdRp), and papain like protease (PLpro) were discussed in detail  ...  Possible targets of these compounds and potential drugs acting on a certain target were predicted.  ...  Acknowledgments We acknowledge support from National Mega-project for Innovative Drugs (grant number Conflict of interests The authors claim that the researchers in this study have no conflict of interest  ... 
doi:10.1016/j.apsb.2020.02.008 pmid:32292689 pmcid:PMC7102550 fatcat:ifc3e3xlcncati5tvg7amowtcm

Molecular Docking, Drug-Likeness and ADMET Analysis of Potential Inhibitors (Ligands) from Carica papaya Against Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2)

Muhammad Y, Shehu Z Iliya S, Muhd BK Kani YA, Ahmad MB Wali U, MH Yeldu Tahiru A, Mohammed Y Ahmed AY, Yakubu A Habeeb A, Fatima IB Saeed SA, Abubakar UF
2020 Saudi Journal of Medicine  
Main protease or 3-chymotrypsin-like protease (3CLpro) and Papain-like protease (PLpro).  ...  The current in silico study was performed to predict the possibility of 7 phytochemicals from Carica papaya as potential inhibitors of Covid-19 proteases and RNA dependent RNA polymerase.  ...  ACKNOWLEDGMENTS The authors acknowledge the assistance of Faculty of clinical Sciences, College of medicine and Health Sciences, Federal university Dutse, Institute of Bioinformatics and Medical Engineering  ... 
doi:10.36348/sjm.2020.v05i05.002 fatcat:uugsu3xzyrgtbpbaje4bxixzwq

Human coronaviruses and therapeutic drug discovery

Lan-Gui Song, Qing-Xing Xie, Hui-Lin Lao, Zhi-Yue Lv
2021 Infectious Diseases of Poverty  
However, well-designed high-quality studies are needed to further study the effectiveness and safety of these potential drugs so as to provide valid recommendations for better control of the COVID-19 pandemic  ...  Although HCoV-specific drugs are still lacking, many potent targets for drug discovery are being explored, and many vigorously designed clinical trials are being carried out in an orderly manner.  ...  L-GS and Z-YL designed the study and revised the manuscript. All authors read and approved the final manuscript.  ... 
doi:10.1186/s40249-021-00812-9 pmid:33726861 pmcid:PMC7962087 fatcat:rjb4sonbazg3ldq33illn62cnm

Molecular targets and system biology approaches for drug repurposing against SARS-CoV-2

Rahul Kunwar Singh, Brijesh Singh Yadav, Tribhuvan Mohan Mohapatra
2020 Bulletin of the National Research Centre  
There is the urgent need of more studies to identify the novel drug targets and the drug candidates against it to handle the situation.  ...  Conclusion This review provides important insights of various drug targets and the network analysis tools to young bioinformaticians and will help in creating pace to the drug repurposing strategy for  ...  Many of these proteins, RdRp, helicase, 3CLpro and PLpro, are et al.  ... 
doi:10.1186/s42269-020-00444-3 pmid:33230386 pmcid:PMC7675379 fatcat:ec5cg5uxnjhohgll7vbjsj334a

Structure-based drug designing of naphthalene based SARS-CoV PLpro inhibitors for the treatment of COVID-19

Shipra Bhati
2020 Heliyon  
In the current investigation, an attempt was made to design potential SARS-CoV PLpro inhibitors containing naphthalene and 3,4-dihydro-2H-pyran moieties connected via -NHCO- linker.  ...  Docking simulations confirmed strong binding affinity and inhibition potential of the designed ligands against the receptor SARS CoV-2 Papain-like protease (PLpro).  ...  Acknowledgements The author would like to thank the Management, The Oxford Group of institutions for their support and providing the necessary facilities to conduct this study.  ... 
doi:10.1016/j.heliyon.2020.e05558 pmid:33251371 pmcid:PMC7679114 fatcat:etbyvfvpj5cplhoorcev4edl4m

Binding of SARS-CoV Covalent Non-Covalent Inhibitors to the SARS-CoV-2 Papain-Like Protease and Ovarian Tumor Domain Deubiquitinases

Dakshinamurthy Sivakumar, Matthias Stein
2021 Biomolecules  
Here, we have used representatives of the Ovarian Tumor Domain deubiquitinase family OTUB1 and OTUB2 along with the PLpro of SARS-CoV-2 to validate and rationalize the binding of inhibitors from previous  ...  The covalent and non-covalent docking plus subsequent MD refinement of known SARS-CoV inhibitors into DUBs and the SARS-CoV-2 PLpro point out a possible approach to target the PLpro cysteine protease from  ...  Data Availability Statement: The data presented in this study are available in the article and Supplementary Materials. Conflicts of Interest: The authors declare no conflict of interest.  ... 
doi:10.3390/biom11060802 pmid:34071582 fatcat:ujh4otam3ba4baethhzoo5ukiu

qNMR quantification and in silico analysis of isobrucein B and neosergeolide from Picrolemma sprucei as potential inhibitors of SARS-CoV-2 protease (3CLpro) and RNA-dependent RNA polymerase (RdRp) and pharmacokinetic and toxicological properties

Marcos Túlio da Silva, Matheus Gabriel de Oliveira, José Realino de Paula, Vinicius Barreto da Silva, Kidney de Oliveira Gomes Neves, Marcos Batista Machado, Rita de Cássia Saraiva Nunomura
2021 Research, Society and Development  
The results of the docking analysis, based on the crystallized structures of RdRp and 3CLpro, indicated that isobrucein B and neosergeolide are potential inhibitors of the two proteins evaluated, as well  ...  3CLpro and RdRp targets of SARS-CoV-2 through in silico approaches.  ...  de Nível Superior -CAPES and the Programa de Pós-graduação em Inovação Farmacêutica of UFAM and Central Analítica at UFAM for the use of its infrastructure, its financial support and internships.  ... 
doi:10.33448/rsd-v10i16.23220 fatcat:hbdxt26tlnfilmkal7c26ltyg4

Plant‐derived chemicals as potential inhibitors of SARS‐CoV ‐2 main protease ( 6LU7 ), a virtual screening study

Mohsen Sisakht, Amir Mahmoodzadeh, Maryam Darabian
2021 Phytotherapy Research  
Herein, we suggest several phytochemicals as the inhibitors of the main protease of SARS-CoV-2 that could be used in the fight against COVID-19.  ...  SARS-CoV-2 has caused millions of infections and more than 700,000 deaths.  ...  We performed molecular docking on more than 2000 phytochemicals, and we found 10 novel compounds to serve as inhibitors of 3CLpro protein.  ... 
doi:10.1002/ptr.7041 pmid:33759279 fatcat:jfteytc2wffv3gpo6zmevwheui

Molecular docking studies, molecular dynamics and ADME/tox reveal therapeutic potentials of STOCK1N-69160 against papain-like protease of SARS-CoV-2

Olusola Olalekan Elekofehinti, Opeyemi Iwaloye, Sunday Solomon Josiah, Akeem Olalekan Lawal, Moses Orimoloye Akinjiyan, Esther Opeyemi Ariyo
2020 Molecular diversity  
) butanamido) propanoic acid hydrochloride] has been proposed as a novel inhibitor against COVID-19 PLpro.  ...  Papain-like protease (PLpro) of the viral polyproteins is essential for maturation and infectivity of the virus, making it one of the prime targets explored for SARS-CoV-2 drug design.  ...  The author(s) received no financial support for the research, authorship and/or publication of this article.  ... 
doi:10.1007/s11030-020-10151-w pmid:33201386 pmcid:PMC7670485 fatcat:5k2flv7tlrdnhl52t5iqmfmxgi

Overview of Targets and Potential Drugs of SARS-CoV-2 According to the Viral Replication

Yi Zhang, Liang V. Tang
2020 Journal of Proteome Research  
The inhibitors of the virus entry to cells and RdRp, such as Arbidol, remdesivir, favipiravir, EIDD-2081, and ribavirin, are in clinical trials, while most of the protease inhibitors are mainly calculated  ...  We searched drugs and response measures for SARS-CoV-2 in the PubMed database, and then updated the potential targets and therapeutic drugs from the perspective of the viral replication cycle.  ...  drug against SARS-CoV-2. 56 Moreover, molecular docking study is designed to find drugs suppressing TMPRSS2, and a recent study identified four potential inhibitors against TMPRSS2: drugs Rubitecan and  ... 
doi:10.1021/acs.jproteome.0c00526 pmid:33347311 pmcid:PMC7770889 fatcat:viutamm7obem3ii4u3bclwkjw4

Discovery of baicalin and baicalein as novel, natural product inhibitors of SARS-CoV-2 3CL protease in vitro [article]

Haixia Su, Sheng Yao, Wenfeng Zhao, Minjun Li, Jia Liu, Weijuan Shang, Hang Xie, Changqiang Ke, Meina Gao, Kunqian Yu, Hong Liu, Jingshan Shen (+8 others)
2020 bioRxiv   pre-print
Baicalin and baicalein were identified as the first non-covalent, non-peptidomimetic inhibitors of SARS-CoV-2 3CLpro and exhibited potent antiviral activities in a cell-based system.  ...  Remarkably, the binding mode of baicalein with SARS-CoV-2 3CLpro determined by X-ray protein crystallography is distinctly different from those of known inhibitors.  ...  We thank LetPub ( for its linguistic assistance during the preparation of this manuscript. Funding  ... 
doi:10.1101/2020.04.13.038687 fatcat:rcxpue67lnce7kexineupkxqf4

Reconstruction of the unbinding pathways of noncovalent SARS-CoV and SARS-CoV-2 3CLpro inhibitors using unbiased molecular dynamics simulations

Fereshteh Noroozi Tiyoula, Hassan Aryapour, Chandrabose Selvaraj
2022 PLoS ONE  
The unbinding pathways of two SARS-CoV and SARS-CoV-2 3CLpro noncovalent inhibitors with the PDB IDs: 3V3M, 4MDS, 6W63, 5RF7 were explored from a comparative perspective using unbiased molecular dynamics  ...  Although many covalent and noncovalent inhibitors have been designed to inhibit this molecular target, none have gained FDA approval as a drug.  ...  Based on the substrate specificity of 3CLpro, peptidomimetic inhibitors were designed as the first protease inhibitors generation [12] .  ... 
doi:10.1371/journal.pone.0263251 pmid:35139108 pmcid:PMC8827461 fatcat:6zwpqrxbofdpvcgygq6h5di7pe

Molecular targets for COVID-19 drug development: Enlightening Nigerians about the pandemic and future treatment

Yusuf Mummed
2020 Biosafety and Health  
It was reviewed that therapeutics targeting SARS-CoV-2 binding to ACE2 receptor, viral RNA synthesis and replication, 3CLpro, RdRp, and helicase will play a crucial role in the development of treatment  ...  However, as patient management and drug repositioning are taking place, it is imperative to identify other promising targets used by SARS-CoV-2 to establish infection, to develop novel therapeutics.  ...  Interestingly, maturation of nsp's is directly mediated by 3CLpro, and the life cycle of the virus depends on the maturation of 3CLpro.  ... 
doi:10.1016/j.bsheal.2020.07.002 pmid:32838282 pmcid:PMC7343650 fatcat:5g7izwpysne2ple3ooucfkkksi

Structure-Based Design, Synthesis, and Biological Evaluation of a Series of Novel and Reversible Inhibitors for the Severe Acute Respiratory Syndrome−Coronavirus Papain-Like Protease

Arun K. Ghosh, Jun Takayama, Yoann Aubin, Kiira Ratia, Rima Chaudhuri, Yahira Baez, Katrina Sleeman, Melissa Coughlin, Daniel B. Nichols, Debbie C. Mulhearn, Bellur S. Prabhakar, Susan C. Baker (+2 others)
2009 Journal of Medicinal Chemistry  
We describe here the design, synthesis, molecular modeling, and biological evaluation of a series of small molecule, nonpeptide inhibitors of SARS-CoV PLpro.  ...  Upon the basis of the X-ray crystal structure of inhibitor 24-bound to SARS-CoV PLpro, a drug design template was created.  ...  Supporting Information Available: HRMS and HPLC data of inhibitors and a stereoview of the X-ray structure of inhibitor 24-bound SARS-CoV PLpro.  ... 
doi:10.1021/jm900611t pmid:19645480 pmcid:PMC3148848 fatcat:edjyszxjwjbfpdcjsckudv4c6m
« Previous Showing results 1 — 15 out of 44 results