&lt;i&gt;In vitro&lt;/i&gt; antiviral activity of some novel isatin derivatives against HCV and SARS-CoV viruses

Selvam, Periyasamy; Murgesh, N; Chandramohan, M.; Clercq, Erik De; Keyaerts, Els; Vijgen, Leen; Maes, Piet; Neyts, Johan; Ranst, M. Van

doi:10.4103/0250-474x.40339

Cited by 20 publications

(13 citation statements)

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“…The good antiviral activity of N -substituted isatin grabbed our attention to link isatin to piperazine [33] , [34] , [35] , [36] . Accordingly, bis-Mannich base 10 , which represent piperazine-isatin hybrid compound was prepared by Aminomethylation of isatin via Mannich reaction using piperazine 1 as secondary amine and formaldehyde at room temperature.…”

Section: Resultsmentioning

confidence: 99%

Novel piperazine based compounds as potential inhibitors for SARS-CoV-2 Protease Enzyme: Synthesis and molecular docking study

Omar

Mosa

El-sadany

et al. 2021

Journal of Molecular Structure

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Structurally diverse piperazine-based compounds hybrid with thiadiazole, isatin or with sulfur/nitrogen, functionalities were synthesized. The structures of the new compounds were established based on their spectral data and elemental analysis. The physicochemical, bioactivity scores and pharmacokinetic behavior of all the prepared ligands were evaluated using in silico computational tools. The new piperazine ligands have been screened for their inhibition activity against SARS-CoV-2 protease enzyme using molecular docking analysis. The docking studies showed that all the ligands have been docked with negative dock energy onto the target protease protein. Moreover, Molecular interaction studies revealed that SARS-CoV-2 protease enzyme had strong hydrogen bonding interactions with piperazine ligands. The present in silico study thus, provided some guidance to facilitate drug design targeting the SARS-CoV-2 main protease.

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Section: Resultsmentioning

confidence: 99%

Novel piperazine based compounds as potential inhibitors for SARS-CoV-2 Protease Enzyme: Synthesis and molecular docking study

Omar

Mosa

El-sadany

et al. 2021

Journal of Molecular Structure

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“…Previous studies have shown that isatin and its derivatives have a wide range of antiviral and antibacterial activities [ [82] , [83] , [84] ], including anti-HIV virus [ 85 , 86 ], anti-hepatitis C virus (HCV) [ 87 ], anti-mycobacterium tuberculosis and anti-pathogenic activities [ 88 , 89 ]. In addition, isatin derivatives are good candidates for the development of anti-coronavirus drugs [ 90 ].…”

Section: Nonpeptidic 3cl Pro Inhibitormentioning

confidence: 99%

The development of Coronavirus 3C-Like protease (3CLpro) inhibitors from 2010 to 2020

Liu

Liang

Xin

et al. 2020

European Journal of Medicinal Chemistry

144

130

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This review fully describes the coronavirus 3CL pro peptidomimetic inhibitors and nonpeptidic small molecule inhibitors developed from 2010 to 2020. Specifically, the structural characteristics, binding modes and SARs of these 3CL pro inhibitors are expounded in detail by division into two categories: peptidomimetic inhibitors mainly utilize electrophilic warhead groups to covalently bind the 3CL pro Cys145 residue and thereby achieve irreversible inhibition effects, whereas nonpeptidic small molecule inhibitors mainly interact with residues in the S1’, S1, S2 and S4 pockets via hydrogen bonds, hydrophobic bonds and van der Waals forces. Based on the emerging PROTAC technology and the existing 3CL pro inhibitors, 3CL pro PROTAC degraders are hypothesised to be next-generation anti-coronavirus drugs.

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“…According to a literature survey, isatin based compounds are well known for their anticancer (Bhatt et al, 2020;Popp, 1969) and antibacterial activities (Pandeya et al, 2000;Varma & Nobles, 1967). They have also been known for their antiviral activities for a various pathogen virus (Bauer & Sadler, 1960;Burger, 1979) 89,90 including HIV (Pauwels et al, 1988;Teitz et al, 1994) and SARS-CoV-1 (Selvam et al, 2008). Oxadiazole, based derivatives have also been found very important for potent biological functions.…”

Section: Structural Activity Relationshipmentioning

confidence: 99%

Determination of potential inhibitors based on isatin derivatives against SARS-CoV-2 main protease (m^pro): a molecular docking, molecular dynamics and structure-activity relationship studies

Badavath

Kumar

Samanta

et al. 2020

Journal of Biomolecular Structure and Dynamics

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SARS-COV-2, the novel coronavirus and root of global pandemic COVID-19 caused a severe health threat throughout the world. Lack of specific treatments raised an effort to find potential inhibitors for the viral proteins. The recently invented crystal structure of SARS-CoV-2 main protease (M pro) and its key role in viral replication; non-resemblance to any human protease makes it a perfect target for inhibitor research. This article reports a computer-aided drug design (CADD) approach for the screening of 118 compounds with 16 distinct heterocyclic moieties in comparison with 5 natural products and 7 repurposed drugs. Molecular docking analysis against M pro protein were performed finding isatin linked with a oxidiazoles (A2 and A4) derivatives to have the best docking scores of À11.22 kcal/ mol and À11.15 kcal/mol respectively. Structure-activity relationship studies showed a good comparison with a known active M pro inhibitor and repurposed drug ebselen with an IC 50 value of À0.67 lM. Molecular Dynamics (MD) simulations for 50 ns were performed for A2 and A4 supporting the stability of the two compounds within the binding pocket, largely at the S1, S2 and S4 domains with high binding energy suggesting their suitability as potential inhibitors of M pro for SARS-CoV-2.

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<i>In vitro</i> antiviral activity of some novel isatin derivatives against HCV and SARS-CoV viruses

Cited by 20 publications

References 10 publications

Novel piperazine based compounds as potential inhibitors for SARS-CoV-2 Protease Enzyme: Synthesis and molecular docking study

Novel piperazine based compounds as potential inhibitors for SARS-CoV-2 Protease Enzyme: Synthesis and molecular docking study

The development of Coronavirus 3C-Like protease (3CLpro) inhibitors from 2010 to 2020

Determination of potential inhibitors based on isatin derivatives against SARS-CoV-2 main protease (m^pro): a molecular docking, molecular dynamics and structure-activity relationship studies

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<i>In vitro</i> antiviral activity of some novel isatin derivatives against HCV and SARS-CoV viruses

Cited by 20 publications

References 10 publications

Novel piperazine based compounds as potential inhibitors for SARS-CoV-2 Protease Enzyme: Synthesis and molecular docking study

Novel piperazine based compounds as potential inhibitors for SARS-CoV-2 Protease Enzyme: Synthesis and molecular docking study

The development of Coronavirus 3C-Like protease (3CLpro) inhibitors from 2010 to 2020

Determination of potential inhibitors based on isatin derivatives against SARS-CoV-2 main protease (mpro): a molecular docking, molecular dynamics and structure-activity relationship studies

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Product

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Determination of potential inhibitors based on isatin derivatives against SARS-CoV-2 main protease (m^pro): a molecular docking, molecular dynamics and structure-activity relationship studies