In silico approach of exploring the structural and functional characteristics of a hypothetical protein from monkeypox virus: A potential insight for antiviral therapeutics

Document Type : Original Article


1 Department of Biotechnology and Genetic Engineering, Noakhali Science and Technology University, Noakhali-3814, Bangladesh

2 Bangladesh Jute Research Institute (BJRI), Regional Station, Chandina, Comilla-3503, Bangladesh


Background: Monkeypox disease caused by the monkeypox virus is a primary public concern worldwide, especially in developing countries. This virus contains several proteins thought to be responsible for the onset of monkeypox disease. Many of these proteins are hypothetical, and their functions have yet to be discovered. A hypothetical protein [Monkeypox virus] (accession number URK21226.1) was selected in this study for extensive structural and functional analysis. Our study will predict this protein's homological structure and biological function to acquire more knowledge about the protein. Methods: The physicochemical properties of the protein were determined using Protparam. Functional annotation tools such as NCBI-CD Search, Pfam, and InterProScan have predicted that the target protein has kinase activity. Multiple alignments and phylogenetic trees were built using CLC Sequence Viewer version 8.0. Then, the secondary structure was predicted using PSIPRED. At last, the protein energy minimization and active site of the protein were detected by YASARA and (CASTp), respectively. Results: The multiple alignment of the homologous sequence was consistent with previous findings. Moreover, helixes have been found to dominate in secondary structure. The protein's 3D structure was obtained using a homology modeling technique with a SWISS-MODEL server using a template protein with 98.53% sequence identity. The 3D structure was more stable after YESARA energy minimization and was validated by Procheck, Qmean, Verify3D, and Erratt. Conclusions: Protein plays an essential role in nucleotide metabolism and is a well-established therapeutic target against both diseases. The research results will eventually provide an advantageous platform for future antiviral treatments.



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