Computational analysis of antimicrobial peptides targeting key receptors in infection-related cardiovascular diseases: Molecular docking and dynamics insights DOI Creative Commons
Doni Dermawan, Nasser Alotaiq

Research Square (Research Square), Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 2, 2024

Abstract Infection-related cardiovascular diseases (CVDs) pose a significant health challenge, driving the need for novel therapeutic strategies to target key receptors involved in inflammation and infection. Antimicrobial peptides (AMPs) show potential disrupt pathogenic processes offer promising approach CVD treatment. This study investigates binding of selected AMPs with critical implicated CVDs, aiming explore their potential. A comprehensive computational was employed assess AMP interactions CVD-related receptors, including ACE2, CRP, MMP9, NLRP3, TLR4. Molecular docking studies identified high affinities these targets, notably Tachystatin, Pleurocidin, Subtilisin A, which showed strong MMP9. Following docking, 100 ns molecular dynamics (MD) simulations confirmed stability AMP-receptor complexes, MM/PBSA calculations provided quantitative insights into energies, underscoring modulate receptor activity infection contexts. The highlights targeting infection-related pathways CVDs. These demonstrate properties models. Future research should focus on in vitro vivo confirm efficacy safety, paving way clinical applications managing conditions.

Language: Английский

Clinical Manifestation of Arboviruses in Paediatrics DOI Open Access

Mu Pang,

Xizhe Sun, Ting He

et al.

Reviews in Medical Virology, Journal Year: 2025, Volume and Issue: 35(2)

Published: Feb. 11, 2025

ABSTRACT Arboviral infections in paediatric populations present unique challenges due to distinct pathophysiological mechanisms influenced by developmental and immunological differences. Commonly implicated arboviruses include dengue virus (DENV), Zika (ZIKV), chikungunya (CHIKV), West Nile (WNV), yellow fever (YFV). These viruses exhibit specific tropisms, targeting organs such as the central nervous system (CNS), liver, vasculature. Immune responses children, characterised an underdeveloped adaptive enhanced innate immunity, can exacerbate inflammation increase susceptibility severe outcomes hemorrhagic (DHF), congenital syndrome (CZS), neuroinvasive complications. Maternal antibodies, antibody‐dependent enhancement (ADE), immature barriers, blood‐brain barrier, further contribute disease severity. This review highlights virological nuances of arboviral pathophysiology patients, emphasising need for age‐specific diagnostic, therapeutic, preventive strategies mitigate burden these infections.

Language: Английский

Citations

0
Computational analysis of antimicrobial peptides targeting key receptors in infection-related cardiovascular diseases: molecular docking and dynamics insights DOI Creative Commons
Doni Dermawan, Nasser Alotaiq

Scientific Reports, Journal Year: 2025, Volume and Issue: 15(1)

Published: March 14, 2025

Infection-related cardiovascular diseases (CVDs) pose a significant health challenge, driving the need for novel therapeutic strategies to target key receptors involved in inflammation and infection. Antimicrobial peptides (AMPs) show potential disrupt pathogenic processes offer promising approach CVD treatment. This study investigates binding of selected AMPs with critical implicated CVDs, aiming explore their potential. A comprehensive computational was employed assess AMP interactions CVD-related receptors, including ACE2, CRP, MMP9, NLRP3, TLR4. Molecular docking studies identified high affinities these targets, notably Tachystatin, Pleurocidin, Subtilisin A, which showed strong MMP9. Following docking, 100 ns molecular dynamics (MD) simulations confirmed stability AMP-receptor complexes, MM/PBSA calculations provided quantitative insights into energies, underscoring modulate receptor activity infection contexts. The highlights targeting infection-related pathways CVDs. These demonstrate properties models. Future research should focus on vitro vivo confirm efficacy safety, paving way clinical applications managing conditions.

Language: Английский

Citations

0
3,4-seco-Prenyllabdane sesterterpenoids and 3,4-seco-labdane diterpenoids with Zika virus inhibitory potential from Callicarpa nudiflora DOI
Xuewen Wu,

Guan-Rong Qiao,

Xue-Rong Zhao

et al.

Phytochemistry, Journal Year: 2025, Volume and Issue: unknown, P. 114488 - 114488

Published: March 1, 2025

Language: Английский

Citations

0
Computational analysis of antimicrobial peptides targeting key receptors in infection-related cardiovascular diseases: Molecular docking and dynamics insights DOI Creative Commons
Doni Dermawan, Nasser Alotaiq

Research Square (Research Square), Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 2, 2024

Abstract Infection-related cardiovascular diseases (CVDs) pose a significant health challenge, driving the need for novel therapeutic strategies to target key receptors involved in inflammation and infection. Antimicrobial peptides (AMPs) show potential disrupt pathogenic processes offer promising approach CVD treatment. This study investigates binding of selected AMPs with critical implicated CVDs, aiming explore their potential. A comprehensive computational was employed assess AMP interactions CVD-related receptors, including ACE2, CRP, MMP9, NLRP3, TLR4. Molecular docking studies identified high affinities these targets, notably Tachystatin, Pleurocidin, Subtilisin A, which showed strong MMP9. Following docking, 100 ns molecular dynamics (MD) simulations confirmed stability AMP-receptor complexes, MM/PBSA calculations provided quantitative insights into energies, underscoring modulate receptor activity infection contexts. The highlights targeting infection-related pathways CVDs. These demonstrate properties models. Future research should focus on in vitro vivo confirm efficacy safety, paving way clinical applications managing conditions.

Language: Английский

Citations

1