Potential of plant alkaloids as dengue ns3 protease inhibitors: Molecular docking and simulation approach

Qamar, Muhammad Tahir ul; Mumtaz, Arooj; Ashfaq, Usman Ali; Adeel, Muhammad Muzammal; Fatima, Tabeer

doi:10.3329/bjp.v9i3.18555

Cited by 39 publications

(38 citation statements)

References 21 publications

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“…Innovations in the field of computational biology have broadened the scope of research in the area of drug designing. Molecular docking has become a key technique in drug designing and screening antiviral compounds against different diseases (Ul Qamar et al 2014). …”

Section: Resultsmentioning

confidence: 99%

Antiviral phytochemicals identification from Azadirachta indica leaves against HCV NS3 protease: an in silico approach

Ashfaq

Jalil

Qamar

2015

Natural Product Research

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Hepatitis C virus (HCV) is a major health problem across the world affecting the people of all age groups. It is the main cause of hepatitis and at chronic stage causes liver cirrhosis and hepatocellular carcinoma. Various therapeutics are made against HCV but still there is a need to find out potential therapeutics to combat the virus. The goal of this study is to identify the phytochemicals of Azadirachta indica leaves having antiviral activity against HCV NS3 protease through molecular docking and simulation approach. Results show that the compound 3-Deacetyl-3-cinnamoyl-azadirachtin possesses good binding properties with HCV NS3/4A protease. It can be concluded from this study that Deacetyl-3-cinnamoyl-azadirachtin may serve as a potential inhibitor against NS3/4A protease.

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Section: Resultsmentioning

confidence: 99%

Antiviral phytochemicals identification from Azadirachta indica leaves against HCV NS3 protease: an in silico approach

Ashfaq

Jalil

Qamar

2015

Natural Product Research

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“…Additionally, Gonzalez et al (2018) demonstrated the action of these alkaloids in Dengue Virus (DENV-2) RNA replication. Furthermore, several other studies suggest the alkaloid activity against viral proteases (Ahmad et al, 2008;ul Qamar et al, 2014;Powers and Setzer, 2016). Similarly, Remdesivir pharmacophore revealed two β-carboline Alkaloids (ZINC2104424 and ZINC1875405), In addition, we detected a polyflavonoid (ZINC44018332) as one probable active molecule from a different class against SARS-CoV-2 main protease, and, several authors have described flavonoid activity as viral protease inhibitors (Qamar et al, 2017;Shimizu et al, 2017;Hawas et al, 2019), as well as antiviral molecules acting in different target classes (Kaul et al, 1985;Shimizu et al, 2017;González-Búrquez et al, 2018;Dai et al, 2019).…”

Section: Discussionmentioning

confidence: 99%

<strong>Computational Screening for Potential Drug Candidates Against SARS-CoV-2 Main Protease</strong>

Andrade¹,

Ghosh²,

Barh³

et al. 2020

Preprint

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Background: SARS-CoV-2 that are the causal agent of a current pandemic are enveloped, positive-sense, single-stranded RNA viruses of the Coronaviridae family. Proteases of SARS-CoV-2 are necessary for viral replication, structural assembly and pathogenicity. The ~33.8KDa Mpro protease of SARS-CoV-2 is a non-human homologue and highly conserved among several coronaviruses indicating Mpro could be a potential drug target for Coronaviruses.Methods: Here we performed computational ligand screening of four pharmacophores (OEW, Remdesivir, Hydroxycholoquine and N3) that are presumed to have positive effects against SARS-CoV-2 Mpro protease (6LU7) and also screened 50,000 molecules from the ZINC Database dataset against this protease target.Results: We found 40 pharmacophore-like structures of natural compounds from diverse chemical classes that exhibited better affinity of docking as compared to the known ligands. The 10 best selected ligands namely, ZINC1845382, ZINC1875405, ZINC2092396, ZINC2104424, ZINC44018332, ZINC2101723, ZINC2094526, ZINC2094304, ZINC2104482, ZINC3984030, and ZINC1531664, are mainly classified as β-carboline, Alkaloids and Polyflavonoids, and all of them displayed interactions with dyad CYS145 and HIS41 from the protease pocket in a similar way as with other known ligands.Conclusion: Our results suggest that these 10 molecules could be effective against SARS-CoV-2 protease and may be tested in vitro and in vivo to develop novel drugs against this virus.

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“…have established a positive relationship between betanin (phytoconstituent from dragon fruit) and inhibition of dengue virus NS2B/NS3 protease using molecular docking. Inhibition of viral protease, in turn, restrains viral replication (Ul Qamar, Mumtaz, Ashfaq, Adeel, & Fatima, 2014). Thus, dragon fruit can be one of the natural potential remedies to combat infectious diseases.…”

Section: Pharmacological Properties Of Dragon Fruit and Associated Exmentioning

confidence: 99%

Phytoconstituents and pharmaco‐therapeutic benefits of pitaya: A wonder fruit

Prabhakar

2020

J Food Biochem

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Dragon fruit has caught the attention of many researchers in the last few years because of its vast therapeutic potential. The fruit is enriched with several phytochemical constituents having tremendous pharmacological properties. It is traditionally used as a coloring agent. Some newly explored therapeutic applications include its use as an antioxidant, antimicrobial, antidiabetic, anticancer, and nutraceutical. The phytoconstituents can be extracted from flesh, peel, and seeds of the fruit. The fruit is known to be a rich source of betacyanin, vitamin C, and lycopene. The current review is focused on phytochemical constituents of dragon fruit along with its pharmacological activities. It also sheds light on the safety aspects of the fruit. The review will pave a path for researchers to study this marvel fruit further for societal benefit. Advanced research on dragon fruit will unleash many more therapeutic benefits and can give mechanistic insight about its activities. Practical applications Phytoconstituents play a vital role in the treatment of various diseases and for the improvement of human health, in general. Dragon fruit is known to be having antioxidant, anti‐microbial, anti‐diabetic, anti‐cancer applications. The fruit can also be used as a nutraceutical (functional food). To grab all the benefits from this fruit, its phytoconstituents and pharmaco‐therapeutic aspect have to be thoroughly studied. This review can be very useful for researchers across different fields like botany, agriculture, pharmacy, etc., to bridge the gap for collaborative work on dragon fruit, which will help in finding solutions for many modern diseases.

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Potential of plant alkaloids as dengue ns3 protease inhibitors: Molecular docking and simulation approach

Cited by 39 publications

References 21 publications

Antiviral phytochemicals identification from Azadirachta indica leaves against HCV NS3 protease: an in silico approach

Antiviral phytochemicals identification from Azadirachta indica leaves against HCV NS3 protease: an in silico approach

<strong>Computational Screening for Potential Drug Candidates Against SARS-CoV-2 Main Protease</strong>

Phytoconstituents and pharmaco‐therapeutic benefits of pitaya: A wonder fruit

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