Designing multi-epitope monkeypox virus-specific vaccine using immunoinformatics approach

Zaib, Sumera; Rana, Nehal; Areeba,; Khan, Imtiaz; Alrbyawi, Hamad; Dera, Ayed A.; Hussain, Nadia; Khalid, Mohammad; Khan, Ajmal; Al‐Harrasi, Ahmed

doi:10.1016/j.jiph.2022.11.033

Cited by 26 publications

(18 citation statements)

References 36 publications

(39 reference statements)

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“…(2023), two vaccine constructs were developed, one containing B- and T-cell epitopes from the COP-B7R protein and the other containing B- and T-cell epitopes from the COP-A44L protein. The 50 S ribosomal L7/L12 was used as an adjuvant at the N-terminal of both vaccine constructs [ 103 ]. Tan et al .…”

Section: Discussionmentioning

confidence: 99%

In silico design and immunoinformatics analysis of a universal multi-epitope vaccine against monkeypox virus

et al. 2023

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Monkeypox virus (MPXV) outbreaks have been reported in various countries worldwide; however, there is no specific vaccine against MPXV. In this study, therefore, we employed computational approaches to design a multi-epitope vaccine against MPXV. Initially, cytotoxic T lymphocyte (CTL), helper T lymphocyte (HTL), linear B lymphocytes (LBL) epitopes were predicted from the cell surface-binding protein and envelope protein A28 homolog, both of which play essential roles in MPXV pathogenesis. All of the predicted epitopes were evaluated using key parameters. A total of 7 CTL, 4 HTL, and 5 LBL epitopes were chosen and combined with appropriate linkers and adjuvant to construct a multi-epitope vaccine. The CTL and HTL epitopes of the vaccine construct cover 95.57% of the worldwide population. The designed vaccine construct was found to be highly antigenic, non-allergenic, soluble, and to have acceptable physicochemical properties. The 3D structure of the vaccine and its potential interaction with Toll-Like receptor-4 (TLR4) were predicted. Molecular dynamics (MD) simulation confirmed the vaccine’s high stability in complex with TLR4. Finally, codon adaptation and in silico cloning confirmed the high expression rate of the vaccine constructs in strain K12 of Escherichia coli (E. coli). These findings are very encouraging; however, in vitro and animal studies are needed to ensure the potency and safety of this vaccine candidate.

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Section: Discussionmentioning

confidence: 99%

In silico design and immunoinformatics analysis of a universal multi-epitope vaccine against monkeypox virus

et al. 2023

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“…Protein-ligand interactions perform a crucial role in many biological processes, including cell signaling, drug design, and protein–protein interactions. The identification and understanding of these interactions are essential for the development of new drugs and therapeutic strategies [ 43 , 44 ]. The docked complexes of hits were analyzed for interactions by using Discovery Studio.…”

Section: Resultsmentioning

confidence: 99%

Identification of Potential Inhibitors for the Treatment of Alkaptonuria Using an Integrated In Silico Computational Strategy

et al. 2023

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Alkaptonuria (AKU) is a rare genetic autosomal recessive disorder characterized by elevated serum levels of homogentisic acid (HGA). In this disease, tyrosine metabolism is interrupted because of the alterations in homogentisate dioxygenase (HGD) gene. The patient suffers from ochronosis, fractures, and tendon ruptures. To date, no medicine has been approved for the treatment of AKU. However, physiotherapy and strong painkillers are administered to help mitigate the condition. Recently, nitisinone, an FDA-approved drug for type 1 tyrosinemia, has been given to AKU patients in some countries and has shown encouraging results in reducing the disease progression. However, this drug is not the targeted treatment for AKU, and causes keratopathy. Therefore, the foremost aim of this study is the identification of potent and druggable inhibitors of AKU with no or minimal side effects by targeting 4-hydroxyphenylpyruvate dioxygenase. To achieve our goal, we have performed computational modelling using BioSolveIT suit. The library of ligands for molecular docking was acquired by fragment replacement of reference molecules by ReCore. Subsequently, the hits were screened on the basis of estimated affinities, and their pharmacokinetic properties were evaluated using SwissADME. Afterward, the interactions between target and ligands were investigated using Discovery Studio. Ultimately, compounds c and f were identified as potent inhibitors of 4-hydroxyphenylpyruvate dioxygenase.

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“…Subsequently, model quality and its stereochemical characteristics were assessed using the Ramachandran plot, as sourced from PROCHECK version 3.5 (available at ) . Furthermore, the validation of the anticipated 3D structure of α-glucosidase involved the utilization of Verify3D, ERRAT, and ProSA-web (accessible at ) …”

Section: Methodsmentioning

confidence: 99%

Synthesis, Glucosidase Inhibition, and In Silico Modeling Analysis of Highly Fluorinated 2-Imino-1,3-thiazolines in Search of Potent Antidiabetic Agents

Zahid,

Zaib,

Saeed

et al. 2024

ACS Omega

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In the present work, 2-imino-1,3-thiazolines featuring highly fluorinated fragments were synthesized through a straightforward cyclization of diversely substituted thioureas with 2-bromo-1-(4-fluorophenyl)ethan-1-one. The target compounds were obtained in good yields, and structures were established by FTIR and 1H- and 13C NMR spectroscopic methods. The in vitro biological assay revealed that all the compounds significantly obstruct the α-glucosidase. Compound 6d (3-fluoro-N-(3-(2-fluorophenyl)-4-(4-fluorophenyl)thiazol-2(3H)-ylidene)benzamide) showed the highest antidiabetic potential with an IC50 value of 1.47 ± 0.05 μM. In addition, computational analysis revealed the binding energy of −11.1 kcal/mol for 6d which was lower than the positive standard, acarbose (−7.9 kcal/mol). Several intermolecular interactions between the active site residues and 6d highlight the significance of 2-imino-1,3-thiazoline core in attaining the potent efficacy and making these compounds a valuable pharmacophore in drug discovery.

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Designing multi-epitope monkeypox virus-specific vaccine using immunoinformatics approach

Cited by 26 publications

References 36 publications

In silico design and immunoinformatics analysis of a universal multi-epitope vaccine against monkeypox virus

In silico design and immunoinformatics analysis of a universal multi-epitope vaccine against monkeypox virus

Identification of Potential Inhibitors for the Treatment of Alkaptonuria Using an Integrated In Silico Computational Strategy

Synthesis, Glucosidase Inhibition, and In Silico Modeling Analysis of Highly Fluorinated 2-Imino-1,3-thiazolines in Search of Potent Antidiabetic Agents

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