Molecular Screening and Free Energy Calculations‐Based Exploration of Medicinal Phytocompounds Chemical Space to Abrogate G9R‐E4R Complex from Monkeypox: A Current Global Health Threat DOI
Muhammad Suleman,

Hadiqa Ejaz,

Yasir Waheed

и другие.

ChemistrySelect, Год журнала: 2025, Номер 10(21)

Опубликована: Май 30, 2025

Abstract The current monkeypox virus outbreak is probably linked with the novel substitutions in G9R protein of replication complex. G9R‐E4R interface act as a potential druggable site for inhibition replication. Therefore, we employed computational methods to explore natural products inhibit interface. Our results revealed that among 5230 compounds only four (top hit 1‐4) reported excellent docking scores ‐8.96 kcal/mole, ‐8.33 kcal/mol, ‐7.98 kcal/mol and ‐7.85 respectively. However, KD value were ‐7.68 ‐7.05 ‐7.53 ‐7.77 selected lead exhibited consistent dynamics all‐atoms simulations, reflects their robustness suitability engaging effectively residues. Furthermore, binding free energy was calculated be ‐47.86 top 1 complex, ‐45.51 2 ‐41.63 3 ‐43.81 4 These also showed favorable pharmacokinetic properties minimal toxicity risks. indicate 1‐4 demonstrate higher pharmacological against monkypox virus, suggesting immediate experimental testing assess clinical viability.

Язык: Английский

Recent Advances in Mpox Epidemic: Global Features and Vaccine Prevention Research DOI Creative Commons
Xinling Zhang,

Dong‐ang Liu,

Yuting Qiu

и другие.

Vaccines, Год журнала: 2025, Номер 13(5), С. 466 - 466

Опубликована: Апрель 25, 2025

Monkeypox (mpox) is a zoonotic disease (zoonose) caused by the monkeypox virus (MPXV). MPXV, member of Orthopoxviridae family, categorized into two clades, Central Africa (I) and West (II), each which further subdivided subclades b. Clade I generally causes more serious illness higher mortality rates, while II results in milder illness. Historically, mpox epidemics were localized to specific regions countries Africa. Since 2022, epidemic, fueled MPXV IIb, has swiftly spread across various nations regions, jeopardizing public health safety. However, starting 2024, Ib gradually replaced IIb. The notable genetic variation may provide with new opportunities evade immune system adapt hosts. According World Health Organization (WHO), from 1 January 24 November there 117,663 confirmed cases 2 probable cases, resulting 263 deaths 127 Member States all six WHO regions. As 9 2025, 12 outside have reported imported secondary emerging United Kingdom, Germany, China. Due incomplete development vaccine specifically for smallpox remains use preventing or emergency vaccination post-exposure. Therefore, persistent still major concern, requiring greater awareness efforts populations at high risk. This paper aims summarize etiological characteristics, epidemic situation, prevention mpox, offering reference managing this ensuring effective scientific control.

Язык: Английский

Процитировано

0

Molecular Screening and Free Energy Calculations‐Based Exploration of Medicinal Phytocompounds Chemical Space to Abrogate G9R‐E4R Complex from Monkeypox: A Current Global Health Threat DOI
Muhammad Suleman,

Hadiqa Ejaz,

Yasir Waheed

и другие.

ChemistrySelect, Год журнала: 2025, Номер 10(21)

Опубликована: Май 30, 2025

Abstract The current monkeypox virus outbreak is probably linked with the novel substitutions in G9R protein of replication complex. G9R‐E4R interface act as a potential druggable site for inhibition replication. Therefore, we employed computational methods to explore natural products inhibit interface. Our results revealed that among 5230 compounds only four (top hit 1‐4) reported excellent docking scores ‐8.96 kcal/mole, ‐8.33 kcal/mol, ‐7.98 kcal/mol and ‐7.85 respectively. However, KD value were ‐7.68 ‐7.05 ‐7.53 ‐7.77 selected lead exhibited consistent dynamics all‐atoms simulations, reflects their robustness suitability engaging effectively residues. Furthermore, binding free energy was calculated be ‐47.86 top 1 complex, ‐45.51 2 ‐41.63 3 ‐43.81 4 These also showed favorable pharmacokinetic properties minimal toxicity risks. indicate 1‐4 demonstrate higher pharmacological against monkypox virus, suggesting immediate experimental testing assess clinical viability.

Язык: Английский

Процитировано

0