Structural modification of antineoplastic drug carmofur designed to the inhibition of SARS-CoV-2 main protease: A theoretical investigation by Niloofar Hemati, Saba Hadidi, Farshad Shiri, Mohammad Hosein Farzaei

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Computational Screening of Phenylamino-Phenoxy-Quinoline Derivatives against the Main Protease of SARS-CoV-2 Using Molecular Docking and the ONIOM Method by Suwicha Patnin, Arthit Makarasen, Pongsit Vijitphan, Apisara Baicharoen, Apinya Chaivisuthangkura, Mayuso Kuno, Supanna Techasakul

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Insights into the structural properties of SARS-CoV-2 main protease by Ibrahim Yagiz Akbayrak, Sule Irem Caglayan, Lukasz Kurgan, Vladimir N. Uversky, Orkid Coskuner-Weber

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New insights in the mechanism of the SARS-CoV-2 Mpro inhibition by benzisoselenazolones and diselenides by Luca Sancineto, Francesca Mangiavacchi, Agnieszka Dabrowska, Agata J. Pacuła-Miszewska, Magdalena Obieziurska-Fabisiak, Cecilia Scimmi, Veronica Ceccucci, Juan Kong, Yao Zhao, Gianluca Ciancaleoni, Vanessa Nascimento, Bruno Rizzuti, Marco Bortoli, Laura Orian, Anna Kula-Pacurar, Haitao Yang, Jacek Ścianowski, Ying Lei, Krzysztof Pyrc, Claudio Santi

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A suitable drug structure for interaction with SARS‐CoV‐2 main protease between boceprevir, masitinib and rupintrivir; a molecular dynamics study by Mehdi Yoosefian, Razieh Dashti, Mohamad Mahani, Leila Montazer, Amirabbas Mir

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Computer-Aided Screening for Potential Coronavirus 3-Chymotrypsin-like Protease (3CLpro) Inhibitory Peptides from Putative Hemp Seed Trypsinized Peptidome by Kansate Prasertsuk, Kasidit Prongfa, Piyapach Suttiwanich, Nathaphat Harnkit, Mattanun Sangkhawasi, Pongsakorn Promta, Pramote Chumnanpuen

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Colorimetric and Electrochemical Methods for the Detection of SARS-CoV-2 Main Protease by Peptide-Triggered Assembly of Gold Nanoparticles by Yunxiao Feng, Gang Liu, Ming La, Lin Liu

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Unveiling the Inhibitory Potentials of Peptidomimetic Azanitriles and Pyridyl Esters towards SARS-CoV-2 Main Protease: A Molecular Modelling Investigation by Aganze G. Mushebenge, Samuel C. Ugbaja, Sphamandla E. Mtambo, Thandokuhle Ntombela, Joy I. Metu, Oludotun Babayemi, Joy I. Chima, Patrick Appiah-Kubi, Adeshina I. Odugbemi, Mthobisi L. Ntuli, Rene Khan, Hezekiel M. Kumalo

Subjects: “…SARS-CoV-2 main protease…”
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Thiazole/Thiadiazole/Benzothiazole Based Thiazolidin-4-One Derivatives as Potential Inhibitors of Main Protease of SARS-CoV-2 by Anthi Petrou, Panagiotis Zagaliotis, Nikoleta F. Theodoroula, George A. Mystridis, Ioannis S. Vizirianakis, Thomas J. Walsh, Athina Geronikaki

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In silico prediction of the inhibitory effect of phytochemical components extracted from Knautia sarajevensis on the main protease of SARS-CoV-2 virus by Tarik Corbo, Merima Miralem, Abdurahim Kalajdzic, Naris Pojskic

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Computational Insights on the Potential of Some NSAIDs for Treating COVID-19: Priority Set and Lead Optimization by Ayman Abo Elmaaty, Mohammed I. A. Hamed, Muhammad I. Ismail, Eslam B. Elkaeed, Hamada S. Abulkhair, Muhammad Khattab, Ahmed A. Al-Karmalawy

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In-silico analysis of the inhibition of the SARS-CoV-2 main protease by some active compounds from selected African plants by Haruna I. Umar, HND, Sunday S. Josiah, MTech, Tolulope P. Saliu, MSc, Tajudeen O. Jimoh, MTech, Adeola Ajayi, BSc, Jamilu B. Danjuma, PGD

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Baicalein analogues as prospective SARS-CoV-2 main protease (Mpro) inhibitors: A dataset of molecular docking-based virtual screening hits by Qiao Jie Wong, Zhe Hong Low, Zi Yue Chan, Vasudeva Rao Avupati

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Regulation of Retroviral and SARS-CoV-2 Protease Dimerization and Activity through Reversible Oxidation by David A. Davis, Haydar Bulut, Prabha Shrestha, Hiroaki Mitsuya, Robert Yarchoan

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Molecular interaction analysis of Sulawesi propolis compounds with SARS-CoV-2 main protease as preliminary study for COVID-19 drug discovery by Muhamad Sahlan, Rafidha Irdiani, Darin Flamandita, Reza Aditama, Saleh Alfarraj, Mohammad Javed Ansari, Apriliana Cahya Khayrani, Diah Kartika Pratami, Kenny Lischer

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Semi-Synthesis of <i>N</i>-Aryl Amide Analogs of Piperine from <i>Piper nigrum</i> and Evaluation of Their Antitrypanosomal, Antimalarial, and Anti-SARS-CoV-2 Main Protease Activit... by Rattanaporn Wansri, Aye Chan Khine Lin, Jutharat Pengon, Sumalee Kamchonwongpaisan, Nitipol Srimongkolpithak, Roonglawan Rattanajak, Patcharin Wilasluck, Peerapon Deetanya, Kittikhun Wangkanont, Kowit Hengphasatporn, Yasuteru Shigeta, Jatupol Liangsakul, Aphinya Suroengrit, Siwaporn Boonyasuppayakorn, Taksina Chuanasa, Wanchai De-eknamkul, Supot Hannongbua, Thanyada Rungrotmongkol, Supakarn Chamni

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Microsecond MD Simulation and Multiple-Conformation Virtual Screening to Identify Potential Anti-COVID-19 Inhibitors Against SARS-CoV-2 Main Protease by Chandrabose Selvaraj, Umesh Panwar, Dhurvas Chandrasekaran Dinesh, Evzen Boura, Poonam Singh, Vikash Kumar Dubey, Sanjeev Kumar Singh

Subjects: “…SARS-CoV-2 main protease…”
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Novel hybrid antiviral VTRRT-13V2.1 against SARS-CoV2 main protease: retro-combinatorial synthesis and molecular dynamics analysis by Vishvanath Tiwari

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Virtual Screening for SARS-CoV-2 Main Protease Inhibitory Peptides from the Putative Hydrolyzed Peptidome of Rice Bran by Nathaphat Harnkit, Thanakamol Khongsonthi, Noprada Masuwan, Pornpinit Prasartkul, Tipanart Noikaew, Pramote Chumnanpuen

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Characterization, molecular modeling and pharmacology of some 2́-hydroxychalcone derivatives as SARS-CoV-2 inhibitor by Mohammad Nasir Uddin, Sayeda Samina Ahmed, Monir Uzzaman, Md. Nazmul Hassan Knock, Wahhida Shumi, Abul Fazal Md. Sanaullah, Md. Mosharef Hossain Bhuyain

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