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Journal of Biomolecular Structure and Dynamics Volume 39, 2021 - Issue 17
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Research Articles

Identification of potential drug candidates to combat COVID-19: a structural study using the main protease (mpro) of SARS-CoV-2

Pradeep Sharmaa Department of Biophysics, All India Institute of Medical Sciences, New Delhi, IndiaView further author information
,
Viswanathan Vijayana Department of Biophysics, All India Institute of Medical Sciences, New Delhi, IndiaView further author information
,
Pradeep Pantb Computational Biochemistry, University of Duisburg, Essen, GermanyORCID Iconhttps://orcid.org/0000-0003-3890-1958View further author information
ORCID Icon,
Mohita Sharmac Tirupati Eye and Research Centre, Noida, IndiaView further author information
,
Naval Vikramd Department of Medicine, All India Institute of Medical Sciences, New Delhi, IndiaView further author information
,
Punit Kaura Department of Biophysics, All India Institute of Medical Sciences, New Delhi, IndiaORCID Iconhttps://orcid.org/0000-0002-7358-3716View further author information
ORCID Icon,
T. P. Singha Department of Biophysics, All India Institute of Medical Sciences, New Delhi, IndiaView further author information
&
Sujata Sharmaa Department of Biophysics, All India Institute of Medical Sciences, New Delhi, IndiaCorrespondence[email protected]
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Pages 6649-6659 | Received 04 Jun 2020, Accepted 15 Jul 2020, Published online: 03 Aug 2020

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Abhithaj J, Dileep Francis, Sharanya C.S.Arun K.G.Sadasivan C.E. Jayadevi Variyar. (2022) Repurposing simeprevir, calpain inhibitor IV and a cathepsin F inhibitor against SARS-CoV-2 and insights into their interactions with Mpro. Journal of Biomolecular Structure and Dynamics 40:1, pages 325-336.
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Articles from other publishers (12)

Sibei Lei, Xiaohua Chen, Jieping Wu, Xingmei Duan & Ke Men. (2022) Small molecules in the treatment of COVID-19. Signal Transduction and Targeted Therapy 7:1.
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Chao Lv, Ying Li, Yuxia Wei, Jiayu Wang, Hui Yu, Feng Gao, Chao Zhu, Xiangdi Jia, Mingqiong Tong, Pingxuan Dong, Qianqian Gao & Longlong Geng. (2022) Research Progress on Small Molecular Inhibitors of the Type 3 Secretion System. Molecules 27:23, pages 8348.
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Nguyen Anh Tuan, Pham Ngoc Khanh, Nguyen Xuan Ha, Ta Chi Binh, Nguyen Duy Khanh & Tran Thị Oanh. (2022) Compounds Isolated from Lawsonia inermis L. Collected in Vietnam and Evaluation of Their Potential Activity Against the Main Protease of SARS-CoV-2 Using In silico Molecular Docking and Molecular Dynamic Simulation . Natural Product Communications 17:10, pages 1934578X2211251.
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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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Mohamed Fadlalla, Mazin Ahmed, Musab Ali, Abdulrhman A. Elshiekh & Bashir A. Yousef. (2022) Molecular Docking as a Potential Approach in Repurposing Drugs Against COVID-19: a Systematic Review and Novel Pharmacophore Models. Current Pharmacology Reports 8:3, pages 212-226.
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Iart Luca Shytaj, Mohamed Fares, Lara Gallucci, Bojana Lucic, Mahmoud M. Tolba, Liv Zimmermann, Julia M. Adler, Na Xing, Judith Bushe, Achim D. Gruber, Ina Ambiel, Ahmed Taha Ayoub, Mirko Cortese, Christopher J. Neufeldt, Bettina Stolp, Mohamed Hossam Sobhy, Moustafa Fathy, Min Zhao, Vibor Laketa, Ricardo Sobhie Diaz, Richard E. Sutton, Petr Chlanda, Steeve Boulant, Ralf Bartenschlager, Megan L. Stanifer, Oliver T. Fackler, Jakob Trimpert, Andrea Savarino & Marina Lusic. (2022) The FDA-Approved Drug Cobicistat Synergizes with Remdesivir To Inhibit SARS-CoV-2 Replication In Vitro and Decreases Viral Titers and Disease Progression in Syrian Hamsters . mBio 13:2.
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Ian Tietjen, Joel Cassel, Emery T. Register, Xiang Yang Zhou, Troy E. Messick, Frederick Keeney, Lily D. Lu, Karren D. Beattie, Topul Rali, Pablo Tebas, Hildegund C. J. Ertl, Joseph M. Salvino, Rohan A. Davis & Luis J. Montaner. (2021) The Natural Stilbenoid (–)-Hopeaphenol Inhibits Cellular Entry of SARS-CoV-2 USA-WA1/2020, B.1.1.7, and B.1.351 Variants. Antimicrobial Agents and Chemotherapy 65:12.
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Rai C. Silva, Humberto F. Freitas, Joaquín M. Campos, Njogu M. Kimani, Carlos H. T. P. Silva, Rosivaldo S. Borges, Samuel S. R. Pita & Cleydson B. R. Santos. (2021) Natural Products-Based Drug Design against SARS-CoV-2 Mpro 3CLpro. International Journal of Molecular Sciences 22:21, pages 11739.
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Manuel A. Llanos, Melisa E. Gantner, Santiago Rodriguez, Lucas N. Alberca, Carolina L. Bellera, Alan Talevi & Luciana Gavernet. (2021) Strengths and Weaknesses of Docking Simulations in the SARS-CoV-2 Era: the Main Protease (Mpro) Case Study. Journal of Chemical Information and Modeling 61:8, pages 3758-3770.
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Nicola Borbone, Gennaro Piccialli, Giovanni Nicola Roviello & Giorgia Oliviero. (2021) Nucleoside Analogs and Nucleoside Precursors as Drugs in the Fight against SARS-CoV-2 and Other Coronaviruses. Molecules 26:4, pages 986.
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Akshita Gupta, Chitra Rani, Pradeep Pant, Viswanathan Vijayan, Naval Vikram, Punit Kaur, Tej Pal Singh, Sujata Sharma & Pradeep Sharma. (2020) Structure-Based Virtual Screening and Biochemical Validation to Discover a Potential Inhibitor of the SARS-CoV-2 Main Protease. ACS Omega 5:51, pages 33151-33161.
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Teresa L. Augustin, Roxanna Hajbabaie, Matthew T. Harper & Taufiq Rahman. (2020) Novel Small-Molecule Scaffolds as Candidates against the SARS Coronavirus 2 Main Protease: A Fragment-Guided in Silico Approach. Molecules 25:23, pages 5501.
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