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

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          Abstract

          The main protease (M pro) of SARS-associated coronavirus (SARS-CoV) had caused a high rate of mortality in 2003. Current events (2019–2020) substantiate important challenges for society due to coronaviruses. Consequently, advancing models for the antiviral activity of therapeutic agents is a necessary component of the fast development of treatment for the virus. An analogy between anti-SARS agents suggested in 2017 and anti-coronavirus COVID-19 agents are quite probable. Quantitative structure-activity relationships for SARS-CoV are developed and proposed in this study. The statistical quality of these models is quite good. Mechanistic interpretation of developed models is based on the statistical and probability quality of molecular alerts extracted from SMILES. The novel, designed structures of molecules able to possess anti-SARS activities are suggested. For the final assessment of the designed molecules inhibitory potential, developed from the obtained QSAR model, molecular docking studies were applied. Results obtained from molecular docking studies were in a good correlation with the results obtained from QSAR modeling.

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          Communicated by Ramaswamy H. Sarma

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          COVID-19 and Italy: what next?

          Andrea Remuzzi, Giuseppe Remuzzi (2020)
          Summary The spread of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has already taken on pandemic proportions, affecting over 100 countries in a matter of weeks. A global response to prepare health systems worldwide is imperative. Although containment measures in China have reduced new cases by more than 90%, this reduction is not the case elsewhere, and Italy has been particularly affected. There is now grave concern regarding the Italian national health system's capacity to effectively respond to the needs of patients who are infected and require intensive care for SARS-CoV-2 pneumonia. The percentage of patients in intensive care reported daily in Italy between March 1 and March 11, 2020, has consistently been between 9% and 11% of patients who are actively infected. The number of patients infected since Feb 21 in Italy closely follows an exponential trend. If this trend continues for 1 more week, there will be 30 000 infected patients. Intensive care units will then be at maximum capacity; up to 4000 hospital beds will be needed by mid-April, 2020. Our analysis might help political leaders and health authorities to allocate enough resources, including personnel, beds, and intensive care facilities, to manage the situation in the next few days and weeks. If the Italian outbreak follows a similar trend as in Hubei province, China, the number of newly infected patients could start to decrease within 3–4 days, departing from the exponential trend. However, this cannot currently be predicted because of differences between social distancing measures and the capacity to quickly build dedicated facilities in China.
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            Targeting the Dimerization of the Main Protease of Coronaviruses: A Potential Broad-Spectrum Therapeutic Strategy

            Bhupesh Goyal, Deepti Goyal (2020)
            A new coronavirus (CoV) caused a pandemic named COVID-19, which has become a global health care emergency in the present time. The virus is referred to as SARS-CoV-2 (severe acute respiratory syndrome-coronavirus-2) and has a genome similar (∼82%) to that of the previously known SARS-CoV (SARS coronavirus). An attractive therapeutic target for CoVs is the main protease (Mpro) or 3-chymotrypsin-like cysteine protease (3CLpro), as this enzyme plays a key role in polyprotein processing and is active in a dimeric form. Further, Mpro is highly conserved among various CoVs, and a mutation in Mpro is often lethal to the virus. Thus, drugs targeting the Mpro enzyme significantly reduce the risk of mutation-mediated drug resistance and display broad-spectrum antiviral activity. The combinatorial design of peptide-based inhibitors targeting the dimerization of SARS-CoV Mpro represents a potential therapeutic strategy. In this regard, we have compiled the literature reports highlighting the effect of mutations and N-terminal deletion of residues of SARS-CoV Mpro on its dimerization and, thus, catalytic activity. We believe that the present review will stimulate research in this less explored yet quite significant area. The effect of the COVID-19 epidemic and the possibility of future CoV outbreaks strongly emphasize the urgent need for the design and development of potent antiviral agents against CoV infections.
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              Chemical-informatics approach to COVID-19 drug discovery: Monte Carlo based QSAR, virtual screening and molecular docking study of some in-house molecules as papain-like protease (PLpro) inhibitors

              Sk Amin, Kalyan Ghosh, Shovanlal Gayen … (2020)
              Abstract World Health Organization characterized novel coronavirus disease (COVID-19), caused by severe acute respiratory syndrome (SARS) coronavirus-2 (SARS-CoV-2) as world pandemic. This infection has been spreading alarmingly by causing huge social and economic disruption. In order to response quickly, the inhibitors already designed against different targets of previous human coronavirus infections will be a great starting point for anti-SARS-CoV-2 inhibitors. In this study, our approach integrates different ligand based drug design strategies of some in-house chemicals. The study design was composed of some major aspects: (a) classification QSAR based data mining of diverse SARS-CoV papain-like protease (PLpro) inhibitors, (b) QSAR based virtual screening (VS) to identify in-house molecules that could be effective against putative target SARS-CoV PLpro and (c) finally validation of hits through receptor-ligand interaction analysis. This approach could be used to aid in the process of COVID-19 drug discovery. It will introduce key concepts, set the stage for QSAR based screening of active molecules against putative SARS-CoV-2 PLpro enzyme. Moreover, the QSAR models reported here would be of further use to screen large database. This study will assume that the reader is approaching the field of QSAR and molecular docking based drug discovery against SARS-CoV-2 PLpro with little prior knowledge. Communicated by Ramaswamy H. Sarma
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                Author and article information

                Journal
                Journal ID (nlm-ta): J Biomol Struct Dyn
                Journal ID (iso-abbrev): J Biomol Struct Dyn
                Title: Journal of Biomolecular Structure & Dynamics
                Publisher: Taylor & Francis
                ISSN (Print): 0739-1102
                ISSN (Electronic): 1538-0254
                Publication date (Electronic, pub): 9 September 2020
                Publication date (Electronic, collection): 2020
                Pages: 1-7
                Affiliations
                [a ]Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Science, Istituto di Ricerche Farmacologiche Mario Negri IRCCS , Milano, Italy
                [b ]Faculty of Medicine, Department of Chemistry, University of Niš , Niš, Serbia
                [c ]Departments of Civil and Environmental Engineering, Jackson State University , Jackson, MS, USA
                [d ]Interdisciplinary Center for Nanotoxicity, Jackson State University , Jackson, MS, USA
                Author notes

                Supplemental data for this article can be accessed online at https://doi.org/10.1080/07391102.2020.1818627.

                CONTACT Alla P. Toropova alla.toropova@ 123456marionegri.it Laboratory of Environmental Chemistry and Toxicology, Istituto di Ricerche Farmacologiche Mario Negri IRCCS , Via Mario Negri 2, Milano, 20156, Italy.
                Author information
                https://orcid.org/0000-0001-6864-6340
                https://orcid.org/0000-0002-4194-9963
                https://orcid.org/0000-0001-9291-6654
                https://orcid.org/0000-0001-7344-4479
                https://orcid.org/0000-0001-5290-6136
                Article
                Publisher ID: 1818627
                DOI: 10.1080/07391102.2020.1818627
                PMC ID: 7544941
                PubMed ID: 32907512
                SO-VID: 43434ac3-83b5-463d-9c8d-fdb1590f0716
                Copyright © © 2020 Informa UK Limited, trading as Taylor & Francis Group
                License:

                This article is made available via the PMC Open Access Subset for unrestricted re-use and analyses in any form or by any means with acknowledgement of the original source. These permissions are granted for the duration of the COVID-19 pandemic or until permissions are revoked in writing. Upon expiration of these permissions, PMC is granted a perpetual license to make this article available via PMC and Europe PMC, consistent with existing copyright protections.

                History
                Page count
                Figures: 4, Tables: 4, Pages: 7, Words: 3890
                Categories
                Subject: Research Article
                Subject: Research Article

                Keywords: coronavirus,severe acute respiratory syndrome,anti-sars agents,monte carlo method,index of ideality of correlation,molecular docking
                Data availability:
                Keywords: coronavirus, severe acute respiratory syndrome, anti-sars agents, monte carlo method, index of ideality of correlation, molecular docking

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