Structural insights into the Zika virus NS1 protein inhibition using a computational approach

Ahmad, Nasir; Badshah, Syed Lal; Junaid, Muhammad; Rehman, Ashfaq Ur; Akhtar, Muhammad; Khan, Khalid

doi:10.1080/07391102.2020.1759453

Cited by 17 publications

(6 citation statements)

References 43 publications

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“…Coronaviruses are also known as picornaviruses [50]. They carry a positive-sense RNA as genetic material and are commonly found in birds and other animals [51].They cause a variety of disorders, the most prevalent of which are respiratory diseases including SARS-CoV-2 [52][53][54][55].…”

Section: Alkaloids Against Sars-cov-2mentioning

confidence: 99%

Alkaloids As Potential Antiviral : A Comprehensive Review

2024

IJPREMS

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Section: Alkaloids Against Sars-cov-2mentioning

confidence: 99%

Alkaloids As Potential Antiviral : A Comprehensive Review

2024

IJPREMS

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“…In young newborns, it causes disorders like brain microcephaly. ZIKV outbreaks have been documented all over the world [51][52][53][54][55][56][57].…”

Section: Alkaloids Against Zika Virus (Zikv)mentioning

confidence: 99%

Alkaloids as potential antivirals. A comprehensive review

Faisal

Badshah

Kubra

et al. 2023

Nat. Prod. Bioprospect.

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Alkaloids are a diverse group of natural phytochemicals. These phytochemicals in plants provide them protection against pests, and herbivorous organisms and also control their development. Numerous of these alkaloids have a variety of biological effects, and some have even been developed into medications with different medicinal properties. This review aims to provide a broad overview of the numerous naturally occurring alkaloids (isolated from both terrestrial and aquatic species) along with synthetically produced alkaloid compounds having prominent antiviral properties. Previous reviews on this subject have focused on the biological actions of both natural and synthetic alkaloids, but they have not gone into comprehensive detail about their antiviral properties. We reviewed here several antiviral alkaloids that have been described in the literature in different investigational environments i.e. (in-vivo, in-ovo, in-vitro, and in-silico), and found that these alkaloid compounds have significant antiviral properties against several infectious viruses. These alkaloids repressed and targeted various important stages of viral infection at non-toxic doses while some of the alkaloids reported here also exhibited comparable inhibitory activities to commercially used drugs. Overall, these anti-viral effects of alkaloids point to a high degree of specificity, implying that they could serve as effective and safe antiviral medicines if further pursued in medicinal and pharmacological investigations.

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“…The structures of ligands were also energy minimized before molecular docking with the target protein [15,26,27].…”

Section: Molecular Docking Studies and Receptor Preparationmentioning

confidence: 99%

Insight into the Hantaan virus RNA-dependent RNA polymerase inhibition using in-silico approaches

et al. 2022

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The Hantaan virus (HTN) is a member of the hantaviridae family. It is a segmented type, negative-strand virus (sNSVs). It causes hemorrhagic fever with renal syndrome, which includes fever, vascular hemorrhage, and renal failure. This illness is one of the most serious hemorrhagic diseases in the world, and it is a major public health concern due to its high mortality rate. The Hantaan virus RNA-dependent RNA polymerase complex (RdRp) is involved in viral RNA transcription and replication for the survival and transmission of this virus. Therefore, it is a primary target for antiviral drug development. Interference with the endonucleolytic "cap-snatching" reaction by the HTN virus RdRp endonuclease domain is a particularly appealing approach for drug discovery against this virus. This RdRp endonuclease domain of the HTN virus has a metaldependent catalytic activity. We targeted this metal-dependent enzymatic activity to identify inhibitors that can bind and disrupt this endonuclease enzyme activity using in-silico approaches i.e., molecular docking, molecular dynamics simulation, predicted absorption, distribution, metabolism, excretion, toxicity (ADMET) and drug-likeness studies. The docking studies showed that peramivir, and ingavirin compounds can effectively bind with the manganese ions and engage with other active site residues of this protein. Molecular simulations also showed stable binding of these ligands with the active site of HTN RdRp. Simulation analysis showed that they were in constant contact with the active site manganese ions and amino acid residues of the HTN virus endonuclease domain. This study will help in better understanding the HTN and related viruses.

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Structural insights into the Zika virus NS1 protein inhibition using a computational approach

Cited by 17 publications

References 43 publications

Alkaloids As Potential Antiviral : A Comprehensive Review

Alkaloids As Potential Antiviral : A Comprehensive Review

Alkaloids as potential antivirals. A comprehensive review

Insight into the Hantaan virus RNA-dependent RNA polymerase inhibition using in-silico approaches

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