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Journal of Biomolecular Structure and Dynamics Volume 40, 2022 - Issue 1
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Research Articles

Proposing a fungal metabolite-flaviolin as a potential inhibitor of 3CLpro of novel coronavirus SARS-CoV-2 identified using docking and molecular dynamics

Priyashi Raoa Department of Biochemistry & Forensic Science, University School of Sciences, Gujarat University, Ahmedabad, IndiaORCID Iconhttps://orcid.org/0000-0002-7203-8249
ORCID Icon,
Arpit Shuklab Department of Microbiology & Biotechnology, University School of Sciences, Gujarat University, Ahmedabad, IndiaORCID Iconhttps://orcid.org/0000-0003-3099-0036
ORCID Icon,
Paritosh Parmarb Department of Microbiology & Biotechnology, University School of Sciences, Gujarat University, Ahmedabad, IndiaORCID Iconhttps://orcid.org/0000-0001-6463-8124
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Rakesh M. Rawala Department of Biochemistry & Forensic Science, University School of Sciences, Gujarat University, Ahmedabad, IndiaORCID Iconhttps://orcid.org/0000-0002-7985-1187
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Baldev V. Patelb Department of Microbiology & Biotechnology, University School of Sciences, Gujarat University, Ahmedabad, India
,
Meenu Sarafb Department of Microbiology & Biotechnology, University School of Sciences, Gujarat University, Ahmedabad, IndiaORCID Iconhttps://orcid.org/0000-0003-4964-9452
ORCID Icon &
Dweipayan Goswamib Department of Microbiology & Biotechnology, University School of Sciences, Gujarat University, Ahmedabad, IndiaCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0003-0165-0294
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Pages 348-360 | Received 29 Jun 2020, Accepted 17 Aug 2020, Published online: 02 Sep 2020

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Jie Dong, Mihayl Varbanov, Stéphanie Philippot, Fanny Vreken, Wen-bin Zeng & Vincent Blay. (2023) Ligand-based discovery of coronavirus main protease inhibitors using MACAW molecular embeddings. Journal of Enzyme Inhibition and Medicinal Chemistry 38:1, pages 24-35.
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Chirag N. Patel, Dweipayan Goswami, Prasanth Kumar Sivakumar & Himanshu A. Pandya. (2022) Repurposing of anticancer phytochemicals for identifying potential fusion inhibitor for SARS-CoV-2 using molecular docking and molecular dynamics (MD) simulations. Journal of Biomolecular Structure and Dynamics 40:17, pages 7744-7761.
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Abu Hazafa, Khalil ur-Rahman, Ikram-ul- Haq, Nazish Jahan, Muhammad Mumtaz, Muhammad Farman, Huma Naeem, Faheem Abbas, Muhammad Naeem, Sania Sadiqa & Saira Bano. (2020) The broad-spectrum antiviral recommendations for drug discovery against COVID-19. Drug Metabolism Reviews 52:3, pages 408-424.
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Articles from other publishers (11)

Jignesh Prajapati, Rohit Patel, Priyashi Rao, Meenu Saraf, Rakesh Rawal & Dweipayan Goswami. (2022) Perceiving SARS-CoV-2 Mpro and PLpro dual inhibitors from pool of recognized antiviral compounds of endophytic microbes: an in silico simulation study. Structural Chemistry 33:5, pages 1619-1643.
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Rohit Patel, Jignesh Prajapati, Priyashi Rao, Rakesh M. Rawal, Meenu Saraf & Dweipayan Goswami. (2021) Repurposing the antibacterial drugs for inhibition of SARS-CoV2-PLpro using molecular docking, MD simulation and binding energy calculation. Molecular Diversity 26:4, pages 2189-2209.
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Kaifu Gao, Rui Wang, Jiahui Chen, Limei Cheng, Jaclyn Frishcosy, Yuta Huzumi, Yuchi Qiu, Tom Schluckbier, Xiaoqi Wei & Guo-Wei Wei. (2022) Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2. Chemical Reviews 122:13, pages 11287-11368.
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Paritosh Parmar, Priyashi Rao, Abhilasha Sharma, Arpit Shukla, Rakesh M. Rawal, Meenu Saraf, Baldev V. Patel & Dweipayan Goswami. (2021) Meticulous assessment of natural compounds from NPASS database for identifying analogue of GRL0617, the only known inhibitor for SARS-CoV2 papain-like protease (PLpro) using rigorous computational workflow. Molecular Diversity 26:1, pages 389-407.
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Priyashi Rao, Rohit Patel, Arpit Shukla, Paritosh Parmar, Rakesh M. Rawal, Meenu Saraf & Dweipayan Goswami. (2021) Identifying structural–functional analogue of GRL0617, the only well-established inhibitor for papain-like protease (PLpro) of SARS-CoV2 from the pool of fungal metabolites using docking and molecular dynamics simulation. Molecular Diversity 26:1, pages 309-329.
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Amit Lochab, Rakhi Thareja, Sangeeta D. Gadre & Reena Saxena. (2021) Potential Protein and Enzyme Targets for In‐silico Development and Repurposing of Drug Against Coronaviruses. ChemistrySelect 6:46, pages 13363-13381.
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Farhin Patel, Kirti Parwani, Priyashi Rao, Dhara Patel, Rakesh Rawal & Palash Mandal. (2021) Prophylactic Treatment of Probiotic and Metformin Mitigates Ethanol-Induced Intestinal Barrier Injury: In Vitro, In Vivo, and In Silico Approaches. Mediators of Inflammation 2021, pages 1-32.
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Priyashi Rao, Dweipayan Goswami & Rakesh M. Rawal. (2021) Revealing the molecular interplay of curcumin as Culex pipiens Acetylcholine esterase 1 (AChE1) inhibitor. Scientific Reports 11:1.
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Dweipayan Goswami. (2021) Comparative assessment of RNA-dependent RNA polymerase (RdRp) inhibitors under clinical trials to control SARS-CoV2 using rigorous computational workflow. RSC Advances 11:46, pages 29015-29028.
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Li Cheng, Fei Wang, Shun Bo Zhang & Qiu Yun You. (2021) Network Pharmacology Integrated Molecular Docking Reveals the Anti-COVID-19 and SARS Mechanism of Fufang Banlangen Keli. Natural Product Communications 16:1, pages 1934578X2098842.
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Aluísio Marques da Fonseca, Antonio Luthierre Gama Cavalcante, Rubson Mateus Matos Carvalho, Jeferson Falcão do Amaral, Regilany Paulo Colares, Emmanuel Silva Marinho & Moises Maia Neto. (2020) STUDY OF THE INHIBITION POTENTIAL OF REMDESIVIR DERIVATIVES ON MPRO OF SARS-COV-2. International Journal of Research -GRANTHAALAYAH 8:11, pages 164-174.
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