The potential inhibitory mechanism of EGCG against the Chikungunya virus targeting non-structural protein 2 through molecular dynamics simulation.

This study explores the potential of Indonesian herbal compounds against the chikungunya virus (CHIKV), which causes widespread illness without a specific cure known as chikungunya fever (CHIKF). By focusing on the nsP2 protein, crucial for the virus's replication, the research utilizes computational methods identifying inhibitor compounds with high binding affinity. These promising candidates are further analyzed through 1 µs of molecular dynamic (MD) simulation studies, aiming to find effective inhibitors to control the chikungunya spread, leveraging Indonesia's rich biodiversity for novel anti-CHIKV therapies.

Structural Classification Insights Into the Plant Defensive Peptides.

This study presents a structural phylogenetic analysis of plant defensive peptides, revealing their evolutionary relationships, structural diversification, and functional adaptations. Utilizing a robust dataset comprising both experimental and predicted structures sourced from the RCSB Protein Data Bank and AlphaFold DB, we constructed a detailed phylogenetic tree to elucidate the distinct evolutionary paths of plant defensive peptide families. Our findings showcase the evolutionary intricacies of defensive peptides, highlighting their diversity and the conservation of key structural motifs critical to their antimicrobial or defensive functions.

Probing antibacterial drugs for subsp. ATCC 25586 targeting UDP-N-acetylglucosamine 1-carboxyltransferase.

is a Gram-negative anaerobic bacteria that is commonly found in oral cavities and is associated with connective tissue destruction in periodontitis. UDP-N-acetylglucosamine 1-carboxyltransferase with enzyme commission number 2.5.