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Journal of Biomolecular Structure and Dynamics Volume 40, 2022 - Issue 2
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Research Articles

SARS-CoV Mpro inhibitory activity of aromatic disulfide compounds: QSAR model

Andrey A. Toropova Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Science, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Milano, ItalyORCID Iconhttps://orcid.org/0000-0001-6864-6340View further author information
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Alla P. Toropovaa Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Science, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Milano, ItalyCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0002-4194-9963View further author information
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Aleksandar M. Veselinovićb Faculty of Medicine, Department of Chemistry, University of Niš, Niš, SerbiaORCID Iconhttps://orcid.org/0000-0001-9291-6654View further author information
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Danuta Leszczynskac Departments of Civil and Environmental Engineering, Jackson State University, Jackson, MS, USAORCID Iconhttps://orcid.org/0000-0001-7344-4479View further author information
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Jerzy Leszczynskid Interdisciplinary Center for Nanotoxicity, Jackson State University, Jackson, MS, USAORCID Iconhttps://orcid.org/0000-0001-5290-6136View further author information
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Pages 780-786 | Received 20 Jul 2020, Accepted 29 Aug 2020, Published online: 09 Sep 2020

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Atena Azimi, Shahin Ahmadi, Ashwani Kumar, Mahnaz Qomi & Ali Almasirad. (2023) SMILES-Based QSAR and Molecular Docking Study of Oseltamivir Derivatives as Influenza Inhibitors. Polycyclic Aromatic Compounds 43:4, pages 3257-3277.
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Z. Mozafari, M. Arab Chamjangali, M. Arashi & N. Goudarzi. (2021) Suggestion of active 3-chymotrypsin like protease (3CLPro) inhibitors as potential anti-SARS-CoV-2 agents using predictive QSAR model based on the combination of ALASSO with an ANN model. SAR and QSAR in Environmental Research 32:11, pages 863-888.
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Articles from other publishers (13)

Achouak Madani, Othmane Benkortbi & Maamar Laidi. (2023) In silico prediction of the inhibition of new molecules on SARS-CoV-2 3CL protease by using QSAR: PSOSVR approach. Brazilian Journal of Chemical Engineering.
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Ya.O. Ivanova, A.I. Voronina & V.S. Skvortsov. (2022) The prediction of SARS-CoV-2 main protease inhibition with filtering by position of ligand. Biomeditsinskaya Khimiya 68:6, pages 444-458.
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Sharav A. Desai. (2022) QSAR Regression Models for Predicting the Activity of Inhibitors of Staphylococcus Epidermidis. International Journal of Quantitative Structure-Property Relationships 7:1, pages 1-17.
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Adriana Santos Costa, João Paulo Ataide Martins & Eduardo Borges de Melo. (2022) SMILES-based 2D-QSAR and similarity search for identification of potential new scaffolds for development of SARS-CoV-2 MPRO inhibitors. Structural Chemistry 33:5, pages 1691-1706.
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Alejandro Speck-Planche & Valeria V. Kleandrova. (2022) Multi-Condition QSAR Model for the Virtual Design of Chemicals with Dual Pan-Antiviral and Anti-Cytokine Storm Profiles. ACS Omega 7:36, pages 32119-32130.
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Mohsen Mohammadi, Yousef Yahyapour, Sina Nasrollahian, Mohammad Hossein Tayefeh-Arbab, Mostafa Javanian, Mohammad Rajabi Fadardi, Seyedeh Nasim Mousavi Kani, Parisa Honarvar Bakeshloo, Roshanak Saghebi, Mehdi Rajabnia, Mehrdad Halaji & Abazar Pournajaf. (2022) A Review on Herbal Secondary Metabolites Against COVID-19 Focusing on the Genetic Variants of SARS-CoV-2. Jundishapur Journal of Natural Pharmaceutical Products 17:4.
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Denis V. Sudarikov, Yulia V. Gyrdymova, Alexander V. Borisov, Julia M. Lukiyanova, Roman V. Rumyantcev, Oksana G. Shevchenko, Diana R. Baidamshina, Nargiza D. Zakarova, Airat R. Kayumov, Ekaterina O. Sinegubova, Alexandrina S. Volobueva, Vladimir V. Zarubaev & Svetlana A. Rubtsova. (2022) Synthesis and Biological Activity of Unsymmetrical Monoterpenylhetaryl Disulfides. Molecules 27:16, pages 5101.
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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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Andrey A. Toropov, Alla P. Toropova, Alessandra Roncaglioni & Emilio Benfenati. (2021) The system of self-consistent semi-correlations as one of the tools of cheminformatics for designing antiviral drugs. New Journal of Chemistry 45:44, pages 20713-20720.
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Anjali Murmu, Purusottam Banjare, Jagadish Singh & Partha Pratim Roy. (2021) First QSTR Report on Allium Cepa Phytotoxicity of Pesticides. International Journal of Quantitative Structure-Property Relationships 7:2, pages 1-28.
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Sk. Abdul Amin, Suvankar Banerjee, Samayaditya Singh, Insaf Ahmed Qureshi, Shovanlal Gayen & Tarun Jha. (2021) First structure–activity relationship analysis of SARS-CoV-2 virus main protease (Mpro) inhibitors: an endeavor on COVID-19 drug discovery. Molecular Diversity 25:3, pages 1827-1838.
Crossref
Alla P. Toropova, Andrey A. Toropov & Emilio Benfenati. (2021) The self-organizing vector of atom-pairs proportions: use to develop models for melting points. Structural Chemistry 32:3, pages 967-971.
Crossref
Maciej Przybyłek. (2020) Application 2D Descriptors and Artificial Neural Networks for Beta-Glucosidase Inhibitors Screening. Molecules 25:24, pages 5942.
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