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An immunoinformatic approach for developing a multi-epitope subunit vaccine against Monkeypox virus

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An in-silico approach was implemented to develop a multi-epitope subunit vaccine construct against the recent outbreak of the Monkeypox virus. The contribution of 10 different antigenic proteins based on their antigenicity led to the selection of 10 HTL, 9 CTL, and 6 BCL epitopes. The construct was further investigated for its allergenicity, antigenicity, and physio-chemical properties using servers such as AllerTOP and Allergen FP, VaxiJen and ANTIGENPro, and ProtParam respectively. The secondary structure of the vaccine was predicted using the SOPMA server followed by I-TASSER for the 3D structure. After refinement and validation of structural stability of the modelled vaccine, a molecular docking assay was implemented to study the interaction of the known TLR4 receptor with that of the constructed vaccine using the ClusPro server. The docked vaccine and TLR4 receptor were studied using the molecular dynamics (MD) simulation to validate the stability of the complex. After codon optimization the cDNA was constructed and in-silico cloning of the vaccine construct was carried out. The vaccine was also subjected to computational immune assay which predicted a powerful immune response against the Monkeypox virus validating that the developed multi-epitope vaccine construct can be a potent vaccine candidate.

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The authors would like to acknowledge Prof. Amit Kumar and Dr. Parimal Kar for the computer server facility at IIT, Indore. AN would like to acknowledge the Council of Scientific & Industrial Research (CSIR), Govt. of India, New Delhi, AC, and NK to Department of Biotechnology, SS and SS to Ministry of Human Resource Development, Govt. of India, New Delhi for their individual fellowship.

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Correspondence to Ashmad Kumar Nayak.

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Nayak, A.K., Chakraborty, A., Shukla, S. et al. An immunoinformatic approach for developing a multi-epitope subunit vaccine against Monkeypox virus. In Silico Pharmacol. 12, 42 (2024).

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