PMID- 37245745
OWN - NLM
STAT- MEDLINE
DCOM- 20230717
LR  - 20230718
IS  - 1879-0003 (Electronic)
IS  - 0141-8130 (Linking)
VI  - 244
DP  - 2023 Jul 31
TI  - Designing a multi-epitopes subunit vaccine against human herpes virus 6A based on 
      molecular dynamics and immune stimulation.
PG  - 125068
LID - S0141-8130(23)01962-1 [pii]
LID - 10.1016/j.ijbiomac.2023.125068 [doi]
AB  - Human Herpesvirus 6A (HHV-6A) is a prevalent virus associated with various 
      clinical manifestations, including neurological disorders, autoimmune diseases, 
      and promotes tumor cell growth. HHV-6A is an enveloped, double-stranded DNA virus 
      with a genome of approximately 160-170 kb containing a hundred open-reading 
      frames. An immunoinformatics approach was applied to predict high immunogenic and 
      non-allergenic CTL, HTL, and B cell epitopes and design a multi-epitope subunit 
      vaccine based on HHV-6A glycoprotein B (gB), glycoprotein H (gH), and 
      glycoprotein Q (gQ). The stability and correct folding of the modeled vaccines 
      were confirmed through molecular dynamics simulation. Molecular docking found 
      that the designed vaccines have a strong binding network with human TLR3, with 
      K(d) values of 1.5E-11 mol/L, 2.6E-12 mol/L, 6.5E-13 mol/L, and 7.1E-11 mol/L for 
      gB-TLR3, gH-TLR3, gQ-TLR3, and the combined vaccine-TLR3, respectively. The codon 
      adaptation index values of the vaccines were above 0.8, and their GC content was 
      around 67 % (normal range 30-70 %), indicating their potential for high 
      expression. Immune simulation analysis demonstrated robust immune responses 
      against the vaccine, with approximately 650,000/ml combined IgG and IgM antibody 
      titer. This study lays a strong foundation for developing a safe and effective 
      vaccine against HHV-6A, with significant implications for treating associated 
      conditions.
CI  - Copyright (c) 2023. Published by Elsevier B.V.
FAU - Suleman, Muhammad
AU  - Suleman M
AD  - Center for Biotechnology and Microbiology, University of Swat, Swat, Pakistan. 
      Electronic address: suleman@uswat.edu.pk.
FAU - Khan, Syed Hunain
AU  - Khan SH
AD  - Center for Biotechnology and Microbiology, University of Swat, Swat, Pakistan.
FAU - Rashid, Farooq
AU  - Rashid F
AD  - Department of Infectious Diseases, Chongqing Public Health Medical Center, 
      Chongqing, China. Electronic address: farooq12@mail.ustc.edu.cn.
FAU - Khan, Abbas
AU  - Khan A
AD  - Department of Bioinformatics and Biological Statistics, School of Life Sciences 
      and Biotechnology, Shanghai Jiao Tong University, Shanghai 200240, PR China.
FAU - Hussain, Zahid
AU  - Hussain Z
AD  - Center for Biotechnology and Microbiology, University of Swat, Swat, Pakistan. 
      Electronic address: zahid@uswat.edu.pk.
FAU - Zaman, Nasib
AU  - Zaman N
AD  - Center for Biotechnology and Microbiology, University of Swat, Swat, Pakistan. 
      Electronic address: nasibzaman@uswat.edu.pk.
FAU - Rehman, Shoaib Ur
AU  - Rehman SU
AD  - Department of Biotechnology, University of Science and Technology, Bannu, 
      Pakistan.
FAU - Zhai, Jingbo
AU  - Zhai J
AD  - Key Laboratory of Zoonose Prevention and Control at Universities of Inner 
      Mongolia Autonomous Region, Medical College, Inner Mongolia Minzu University, 
      Tongliao 028000, China. Electronic address: jbzhai@imun.edu.cn.
FAU - Xue, Mengzhou
AU  - Xue M
AD  - Department of Cerebrovascular Diseases, The Second Affiliated Hospital of 
      Zhengzhou University, 2 Jingba Road, Zhengzhou, Henan 450001, China. Electronic 
      address: xuemengzhou@zzu.edu.cn.
FAU - Zheng, Chunfu
AU  - Zheng C
AD  - Department of Microbiology, Immunology and Infectious Diseases, University of 
      Calgary, Calgary, Alberta, Canada. Electronic address: zheng.alan@hotmail.com.
LA  - eng
PT  - Journal Article
DEP - 20230526
PL  - Netherlands
TA  - Int J Biol Macromol
JT  - International journal of biological macromolecules
JID - 7909578
RN  - 0 (Toll-Like Receptor 3)
RN  - 0 (Epitopes, T-Lymphocyte)
RN  - 0 (Epitopes, B-Lymphocyte)
RN  - 0 (Glycoproteins)
RN  - 0 (Vaccines, Subunit)
SB  - IM
MH  - Humans
MH  - *Molecular Dynamics Simulation
MH  - *Herpesvirus 6, Human/genetics
MH  - Molecular Docking Simulation
MH  - Toll-Like Receptor 3
MH  - Epitopes, T-Lymphocyte/chemistry
MH  - Epitopes, B-Lymphocyte
MH  - Glycoproteins
MH  - Vaccines, Subunit
MH  - Computational Biology
OTO - NOTNLM
OT  - Epitopes
OT  - Glycoproteins
OT  - HHV-6A
OT  - Molecular docking
OT  - Molecular dynamics simulation
COIS- Declaration of competing interest The authors declare that they have no known 
      competing financial interests or personal relationships that could have appeared 
      to influence the work reported in this paper.
EDAT- 2023/05/29 00:42
MHDA- 2023/07/17 06:42
CRDT- 2023/05/28 19:27
PHST- 2023/03/09 00:00 [received]
PHST- 2023/05/20 00:00 [revised]
PHST- 2023/05/22 00:00 [accepted]
PHST- 2023/07/17 06:42 [medline]
PHST- 2023/05/29 00:42 [pubmed]
PHST- 2023/05/28 19:27 [entrez]
AID - S0141-8130(23)01962-1 [pii]
AID - 10.1016/j.ijbiomac.2023.125068 [doi]
PST - ppublish
SO  - Int J Biol Macromol. 2023 Jul 31;244:125068. doi: 10.1016/j.ijbiomac.2023.125068. 
      Epub 2023 May 26.