Computational analysis of target genes in monkeypox virus infection and potential therapeutic precursors.

BACKGROUND: Monkeypox is an orthopoxvirus that is responsible for zoonotic infections in humans. The virus has recently spread rapidly and the WHO has listed it as an international public health emergency of concern. RESEARCH DESIGN AND METHODS: Here, we used network analysis and gene enrichment protocols and analyzed datasets of MPXV infection that induced host cell gene expression list and subsequently mapped them against two herbal target gene lists which highlighted considerable coherence in pharmacological attributes with COVID-19. Molecular docking and simulation were performed for the screened compounds. RESULTS: Our results identified ß-carotene and kaempferol possessing tremendous ability against the MPXV PLD protein. Both compounds were subjected to each of 100 ns molecular dynamics simulation and were found native to the PLD pocket. MM-PB (GB) SA analyses indicated -25.4, -40.1 kcal/mol and -17.2, -26.4kcal/mol of ΔGbind to the active pocket of PLD. Our data suggest the adaptive nature of the MPXV PLD active pocket toward hydrophobic inhibitors. CONCLUSION: These results will be of high importance for the viral researchers to be tested in wet lab settings in designing potential inhibitors.

Gender trend of monkeypox virus infection.

INTRODUCTION: An outbreak of monkeypox (mpox) in 2022 has been declared as a 'public health emergency of international concern' by the World Health Organization (WHO). There are many reports about the cases of male-to-male transmission of the recent mpox virus (MPXV). However, the mechanism and trend of male infection are unclear. We analyzed public data to test whether men are vulnerable to mpox by gender effect. AREAS COVERED: Public data of previously and recently reported cohort cases, including gender information of MPXV-infected patients, from PubMed, Google Scholar, and EBSCO databases were collected and analyzed. Network analysis was used to explore the potent intersections between male hormone receptor, androgen receptor (AR) signaling, and mpox-related and -infected host cell response genes. Furthermore, gene ontology enrichment and KEGG genomic signaling pathways were analyzed using intersection genes. EXPERT OPINION: MPXV infections among the male population are more frequent than the female population using multiple cohort public data analysis. AR signaling-related gene list against mpox host cell response gene list data of two sets showed that the most intersection genes are related to human immunodeficiency virus (HIV) infection, inflammation, and transcription. AR signaling may be essential to the infection and might be a potent target in anti-mpox infective therapy.

Recent advances on human mpox.

Mpox has been a concern of public health and travel caution. Using databases of WHO, CDC, google scholar, and PubMed, we searched recent literatures and reviewed the history, genomic mutation/evolution, host cell response pathways, regulation policy, vaccine and therapy development. Recent studies showed that current mpox has many genomic mutations related to regulation by APOBEC3. Current mpox has also been suggested to be associated with sexual transmission. Vaccination should be applied and anti-mpox drug should be urgently developed. More investigations are needed to ensure outbreak prevention.