Exploring advanced genomic and immunoinformatics techniques for identifying drug and vaccine targets against SARS-CoV-2.

Publication date: Dec 01, 2024

The coronavirus that causes serious acute respiratory syndrome. Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is still a major problem in public health and biomedicine. Even if there is no cure for it, the infection is still progressing naturally, and the only time that optimal treatment choices, such as doxycycline, work is at the beginning of the infection. Our project is structured into two critical parts: the first focuses on the identification of potential drug targets, and the second on vaccine design, both aimed at exploring new ways to treat the disease. Initially, cytoplasmic proteins identified through subtractive analysis underwent comprehensive evaluation for potential drug targeting, focusing on metabolic pathways, homology prediction, drugability assessment, essentiality, and protein-protein interactions. Subsequently, surface proteins underwent rigorous assessment for allergenicity, antigenicity, physiochemical attributes, conserved regions, protein interactions, and identification of B and T cell epitopes. Molecular docking and immunological simulation analyses were then employed to develop and characterize a multi-epitope vaccine, integrating findings from the aforementioned evaluations. Findings from the study point to six proteins as potential critical therapeutic targets for SARS-CoV-2, each of which is involved in a distinct metabolic process. The reverse vaccinology analysis suggested that the following proteins could be used as vaccine candidates: sp|P05106, sp|O00187, sp|Q9NYK1, sp|P05556, sp|P09958, and sp|Q9HC29. Four multi-epitope vaccine named as SARS-COV-2-, C1, C2, C3, and C4 was designed by utilizing different adjuvants and eighteen B cell overlapped epitopes which were predicted from top ranked protiens. Based on immune simulation study, the vaccine exhibited adequate immune-reactivity and favorable encounters with toll-type receptors (TLR4, TLR8, HLA, etc ACE), Among them the SARS-COV-2-C2 showed best binding affinity of which all receptors. Findings from this study could be a game-changer in the quest to develop a vaccine and medication that effectively combat SARS-CoV-2. It is necessary to do additional experimental analyses, nevertheless.

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Concepts Keywords
Biotechnol Drug design
Coronavirus Immune simulation
Drugability Molecular dockings
Immunoinformatics mRNA vaccine
Q9hc29 SARS-CoV-2

Semantics

Type Source Name
disease MESH causes
disease MESH syndrome
disease MESH infection
drug DRUGBANK Doxycycline
pathway KEGG Metabolic pathways
disease IDO protein
disease IDO cell
drug DRUGBANK Coenzyme M
disease MESH severe acute respiratory syndrome
disease MESH common cold
disease MESH pneumonia
disease MESH COVID 19 pandemic
disease IDO pathogen
disease IDO host
disease IDO bacteria
disease IDO homo sapiens
disease MESH drug interactions
pathway KEGG Viral replication
drug DRUGBANK Diphenylpyraline
pathway REACTOME Translation
disease IDO production
drug DRUGBANK Carboxyamidotriazole
disease IDO process
drug DRUGBANK L-Tyrosine
pathway REACTOME Signal Transduction
drug DRUGBANK Serine
drug DRUGBANK L-Threonine
pathway REACTOME Digestion
pathway REACTOME Fatty acids
disease IDO virulence
disease IDO immune response
drug DRUGBANK Isoxaflutole
drug DRUGBANK Tigapotide
drug DRUGBANK Isoquinoline
drug DRUGBANK Cerulenin
drug DRUGBANK Guanosine
pathway KEGG Viral carcinogenesis
pathway KEGG Viral myocarditis
pathway KEGG Ribosome
drug DRUGBANK Amino acids
disease MESH respiratory tract infections
disease MESH Legionnaires’ disease
drug DRUGBANK Amantadine
drug DRUGBANK Zanamivir
drug DRUGBANK Rimantadine
drug DRUGBANK Oseltamivir
drug DRUGBANK Ribavirin
drug DRUGBANK Ganciclovir
drug DRUGBANK Foscarnet
drug DRUGBANK Acyclovir
disease IDO commensal
disease IDO site
pathway REACTOME Immune System
disease MESH uncertainty
drug DRUGBANK Aluminium
disease IDO blood
disease MESH complications
drug DRUGBANK Aspartame
disease MESH osteomyelitis
drug DRUGBANK Moxifloxacin
drug DRUGBANK Diethylstilbestrol
drug DRUGBANK Sulfasalazine
disease MESH Herpes simplex
drug DRUGBANK Protoporphyrin
drug DRUGBANK Verteporfin
disease MESH mental disorders
disease MESH dysphonia
disease MESH Charcot Marie Tooth disease
disease MESH infectious diseases
disease MESH tumors
drug DRUGBANK Acetylcholine
drug DRUGBANK (S)-Des-Me-Ampa
disease IDO emerging pathogen
disease MESH tuberculosis
pathway KEGG Tuberculosis

Original Article

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