Annotation of the Extracellular Enveloped Form of Monkeypox Virus for the Design, Screening, Validation, and Simulation of a Chimeric Vaccine Construct
Recent outbreaks caused by hMPXV, especially hMPXV lineages/sub-lineages, represent public health threats necessitating stringent prophylactic measures to ameliorate their colossal impact. The current study annotated the EEV form of hMPXV’s target proteins to formulate a reverse vaccinology-dependen...
Saved in:
| Main Authors: | , , , , , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2025-07-01
|
| Series: | Biology |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2079-7737/14/7/830 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1849418589019308032 |
|---|---|
| author | Mohammad Asrar Izhari Essa Ajmi Alodeani Siraj B. Alharthi Ahmad H. A. Almontasheri Foton E. Alotaibi Rakan E. Alotaibi Wael A. Alghamdi Osama Abdulaziz Fahad Alghamdi Ali Alisaac Mansoor Alsahag Ahmed R. A. Gosady |
| author_facet | Mohammad Asrar Izhari Essa Ajmi Alodeani Siraj B. Alharthi Ahmad H. A. Almontasheri Foton E. Alotaibi Rakan E. Alotaibi Wael A. Alghamdi Osama Abdulaziz Fahad Alghamdi Ali Alisaac Mansoor Alsahag Ahmed R. A. Gosady |
| author_sort | Mohammad Asrar Izhari |
| collection | DOAJ |
| description | Recent outbreaks caused by hMPXV, especially hMPXV lineages/sub-lineages, represent public health threats necessitating stringent prophylactic measures to ameliorate their colossal impact. The current study annotated the EEV form of hMPXV’s target proteins to formulate a reverse vaccinology-dependent hMPXV multiepitope vaccine. Epitope determination, followed by vaccine formulation, was undertaken. The promising formulation was validated for its potential to trigger immune responses immunoinformatically. The MPXV-1-Beta formulation was characterised as a promising candidate based on antigenicity score, physicochemical properties, solubility score, ProSA Z-score, and Ramachandran plot. Docking, normal mode analysis, and molecular dynamic simulation of MPXV-1-Beta with TLRs and MHCs authenticated rigid docking and its efficacy in enhancing immune receptor activation under physiological conditions. MPXV-1-Beta was discerned to trigger a sustained immune response (IR) with a broader average population coverage of 97.526, SD = 12.44. The proposed MPXV-1-Beta candidate showed significant potential. The findings of this study provide a preliminary framework for developing an efficacious hMPXV vaccine; however, extensive in vitro, in vivo, and clinical evaluations are required to substantiate the computational insights. |
| format | Article |
| id | doaj-art-cb65bc92f0e74b10b3f4dea0d9009244 |
| institution | Kabale University |
| issn | 2079-7737 |
| language | English |
| publishDate | 2025-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Biology |
| spelling | doaj-art-cb65bc92f0e74b10b3f4dea0d90092442025-08-20T03:32:24ZengMDPI AGBiology2079-77372025-07-0114783010.3390/biology14070830Annotation of the Extracellular Enveloped Form of Monkeypox Virus for the Design, Screening, Validation, and Simulation of a Chimeric Vaccine ConstructMohammad Asrar Izhari0Essa Ajmi Alodeani1Siraj B. Alharthi2Ahmad H. A. Almontasheri3Foton E. Alotaibi4Rakan E. Alotaibi5Wael A. Alghamdi6Osama Abdulaziz7Fahad Alghamdi8Ali Alisaac9Mansoor Alsahag10Ahmed R. A. Gosady11Faculty of Applied Medical Sciences, Al-Baha University, Al Baha 65522, Saudi ArabiaDepartment of Dermatology, Al-Kharj Military Hospital, Al-Kharj 11361, Saudi ArabiaMolecular Genetics Unit, Alhada Armed Forces Hospital, Taif 26792, Saudi ArabiaIbn Sina Hospital for Extended Care, Makka 24247, Saudi ArabiaGenetic Counselling Department National Guard Hospital Riyadh, Riyadh 11426, Saudi ArabiaCollege of Medicine, King Saud bin Abdulaziz University for Health Sciences, Riyadh 11481, Saudi ArabiaLaboratory Department, King Faha Hospital, Al-Bhaha 65732, Saudi ArabiaDepartment of Clinical Laboratory Sciences, College of Applied Medical Sciences, Taif University, Taif 21944, Saudi ArabiaPrince Mishari Bin Saud Hospital, Baljurshi 65639, Saudi ArabiaFaculty of Applied Medical Sciences, Al-Baha University, Al Baha 65522, Saudi ArabiaFaculty of Applied Medical Sciences, Al-Baha University, Al Baha 65522, Saudi ArabiaLaboratory Department, Baish General Hospital, Jazan 87597, Saudi ArabiaRecent outbreaks caused by hMPXV, especially hMPXV lineages/sub-lineages, represent public health threats necessitating stringent prophylactic measures to ameliorate their colossal impact. The current study annotated the EEV form of hMPXV’s target proteins to formulate a reverse vaccinology-dependent hMPXV multiepitope vaccine. Epitope determination, followed by vaccine formulation, was undertaken. The promising formulation was validated for its potential to trigger immune responses immunoinformatically. The MPXV-1-Beta formulation was characterised as a promising candidate based on antigenicity score, physicochemical properties, solubility score, ProSA Z-score, and Ramachandran plot. Docking, normal mode analysis, and molecular dynamic simulation of MPXV-1-Beta with TLRs and MHCs authenticated rigid docking and its efficacy in enhancing immune receptor activation under physiological conditions. MPXV-1-Beta was discerned to trigger a sustained immune response (IR) with a broader average population coverage of 97.526, SD = 12.44. The proposed MPXV-1-Beta candidate showed significant potential. The findings of this study provide a preliminary framework for developing an efficacious hMPXV vaccine; however, extensive in vitro, in vivo, and clinical evaluations are required to substantiate the computational insights.https://www.mdpi.com/2079-7737/14/7/830monkeypoxdockingimmunity epitopeimmunoinformaticscloningsimulation |
| spellingShingle | Mohammad Asrar Izhari Essa Ajmi Alodeani Siraj B. Alharthi Ahmad H. A. Almontasheri Foton E. Alotaibi Rakan E. Alotaibi Wael A. Alghamdi Osama Abdulaziz Fahad Alghamdi Ali Alisaac Mansoor Alsahag Ahmed R. A. Gosady Annotation of the Extracellular Enveloped Form of Monkeypox Virus for the Design, Screening, Validation, and Simulation of a Chimeric Vaccine Construct Biology monkeypox docking immunity epitope immunoinformatics cloning simulation |
| title | Annotation of the Extracellular Enveloped Form of Monkeypox Virus for the Design, Screening, Validation, and Simulation of a Chimeric Vaccine Construct |
| title_full | Annotation of the Extracellular Enveloped Form of Monkeypox Virus for the Design, Screening, Validation, and Simulation of a Chimeric Vaccine Construct |
| title_fullStr | Annotation of the Extracellular Enveloped Form of Monkeypox Virus for the Design, Screening, Validation, and Simulation of a Chimeric Vaccine Construct |
| title_full_unstemmed | Annotation of the Extracellular Enveloped Form of Monkeypox Virus for the Design, Screening, Validation, and Simulation of a Chimeric Vaccine Construct |
| title_short | Annotation of the Extracellular Enveloped Form of Monkeypox Virus for the Design, Screening, Validation, and Simulation of a Chimeric Vaccine Construct |
| title_sort | annotation of the extracellular enveloped form of monkeypox virus for the design screening validation and simulation of a chimeric vaccine construct |
| topic | monkeypox docking immunity epitope immunoinformatics cloning simulation |
| url | https://www.mdpi.com/2079-7737/14/7/830 |
| work_keys_str_mv | AT mohammadasrarizhari annotationoftheextracellularenvelopedformofmonkeypoxvirusforthedesignscreeningvalidationandsimulationofachimericvaccineconstruct AT essaajmialodeani annotationoftheextracellularenvelopedformofmonkeypoxvirusforthedesignscreeningvalidationandsimulationofachimericvaccineconstruct AT sirajbalharthi annotationoftheextracellularenvelopedformofmonkeypoxvirusforthedesignscreeningvalidationandsimulationofachimericvaccineconstruct AT ahmadhaalmontasheri annotationoftheextracellularenvelopedformofmonkeypoxvirusforthedesignscreeningvalidationandsimulationofachimericvaccineconstruct AT fotonealotaibi annotationoftheextracellularenvelopedformofmonkeypoxvirusforthedesignscreeningvalidationandsimulationofachimericvaccineconstruct AT rakanealotaibi annotationoftheextracellularenvelopedformofmonkeypoxvirusforthedesignscreeningvalidationandsimulationofachimericvaccineconstruct AT waelaalghamdi annotationoftheextracellularenvelopedformofmonkeypoxvirusforthedesignscreeningvalidationandsimulationofachimericvaccineconstruct AT osamaabdulaziz annotationoftheextracellularenvelopedformofmonkeypoxvirusforthedesignscreeningvalidationandsimulationofachimericvaccineconstruct AT fahadalghamdi annotationoftheextracellularenvelopedformofmonkeypoxvirusforthedesignscreeningvalidationandsimulationofachimericvaccineconstruct AT alialisaac annotationoftheextracellularenvelopedformofmonkeypoxvirusforthedesignscreeningvalidationandsimulationofachimericvaccineconstruct AT mansooralsahag annotationoftheextracellularenvelopedformofmonkeypoxvirusforthedesignscreeningvalidationandsimulationofachimericvaccineconstruct AT ahmedragosady annotationoftheextracellularenvelopedformofmonkeypoxvirusforthedesignscreeningvalidationandsimulationofachimericvaccineconstruct |