Finding small molecules with pan-serotype activity to target Dengue non-structural protein 1

Mishra, Bibhudutta; Raghuraman, Raaghavi; Agarwal, Arjun; Aduri, Raviprasad

doi:10.1007/s13337-019-00561-2

Cited by 3 publications

(2 citation statements)

References 38 publications

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“…Despite this minor deviation, the DENV-1 envelope protein's structural and functional characteristics could still be interpreted from the MODEL. The results from the structural assessment of DENV-1 envelope protein were congruent to the findings of another study that focused on investigating small molecules with panserotype activities to target DENV-1 [41] . According to the research, having a QMEAN score that is close to 0, having a result of 0.48, suggests a good quality protein.…”

Section: Structural Assessment Of Denv-1 Envelope Proteinsupporting

confidence: 79%

In silico comparative structural and functional analysis of dengue virus (Serotypes 1 to 4) envelope protein

Cano,

Maligaya,

Manuales

et al. 2024

Int. J. Mosq. Res.

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Dengue virus is classified into serotypes, DENV-1, DENV-2, DENV-3, and DENV-4, causing symptoms from mild fevers to severe complications. This study comparatively analyzes the structural and functional variations of envelope (E) protein across DENV serotypes through computational methods. Multiple sequence alignment, physicochemical characterization, and secondary and tertiary structural comparison are conducted using ClustalW, ProtParam, and SWISS-MODEL. DENV-1 and DENV-3 E proteins show the highest identity, while DENV-4 E protein has the lowest conserved regions. Findings also indicate that DENV-1 has the highest ability to severely infect, specifically in a host cell attachment. Structurally, DENV-2 is the most stable, while DENV-4 is the least pathogenic. Quantitative comparisons reveal statistically significant variation across serotypes, indicating variances in virion assembly, host binding, and infectivity. The computational analysis contributes to the molecular understanding of E protein. However, further characterizing serotype-specific variations in genotype-based studies is necessary due to the molecular diversity within each serotype.

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Section: Structural Assessment Of Denv-1 Envelope Proteinsupporting

confidence: 79%

In silico comparative structural and functional analysis of dengue virus (Serotypes 1 to 4) envelope protein

Cano,

Maligaya,

Manuales

et al. 2024

Int. J. Mosq. Res.

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“…The NS1 protein is involved in several functions throughout the viral life cycle and immune evasion and can be used for DENV detection. Some studies have reported that the NS1 protein can serve as a drug target for DENV [54,55]. However, although the binding region of this protein has been predicted using computational tools, this has not been experimentally confirmed.…”

Section: Viral Target For Phenolic Lipid Compoundsmentioning

confidence: 99%

Target Identification Using Homopharma and Network-Based Methods for Predicting Compounds Against Dengue Virus-Infected Cells

et al. 2020

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Drug target prediction is an important method for drug discovery and design, can disclose the potential inhibitory effect of active compounds, and is particularly relevant to many diseases that have the potential to kill, such as dengue, but lack any healing agent. An antiviral drug is urgently required for dengue treatment. Some potential antiviral agents are still in the process of drug discovery, but the development of more effective active molecules is in critical demand. Herein, we aimed to provide an efficient technique for target prediction using homopharma and network-based methods, which is reliable and expeditious to hunt for the possible human targets of three phenolic lipids (anarcardic acid, cardol, and cardanol) related to dengue viral (DENV) infection as a case study. Using several databases, the similarity search and network-based analyses were applied on the three phenolic lipids resulting in the identification of seven possible targets as follows. Based on protein annotation, three phenolic lipids may interrupt or disturb the human proteins, namely KAT5, GAPDH, ACTB, and HSP90AA1, whose biological functions have been previously reported to be involved with viruses in the family Flaviviridae. In addition, these phenolic lipids might inhibit the mechanism of the viral proteins: NS3, NS5, and E proteins. The DENV and human proteins obtained from this study could be potential targets for further molecular optimization on compounds with a phenolic lipid core structure in anti-dengue drug discovery. As such, this pipeline could be a valuable tool to identify possible targets of active compounds.

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Anin silicodiscovery of potential 3CL protease inhibitors of SARS-CoV-2 based upon inactivation of the cysteine 145-Histidine 41 catalytic dyad

Mishra

Ballaney

Saha

et al. 2022

Journal of Biomolecular Structure and Dynamics

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Finding small molecules with pan-serotype activity to target Dengue non-structural protein 1

Cited by 3 publications

References 38 publications

In silico comparative structural and functional analysis of dengue virus (Serotypes 1 to 4) envelope protein

In silico comparative structural and functional analysis of dengue virus (Serotypes 1 to 4) envelope protein

Target Identification Using Homopharma and Network-Based Methods for Predicting Compounds Against Dengue Virus-Infected Cells

Anin silicodiscovery of potential 3CL protease inhibitors of SARS-CoV-2 based upon inactivation of the cysteine 145-Histidine 41 catalytic dyad

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