4.3 Article

Effect of sequence pattern on conformation of DOPA-Peptide conjugate aggregates: a discontinuous molecular dynamics simulation study

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MOLECULAR SIMULATION
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TAYLOR & FRANCIS LTD
DOI: 10.1080/08927022.2023.2240911

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DOPA; amyloid; discontinuous molecular dynamics; >

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Underwater adhesives play a critical role in various applications, such as marine coatings, sealants, and medical devices. The combination of L-3,4-dihydroxyphenylalanine (DOPA) and amyloid nanostructures is essential for their adhesive abilities. Understanding the interplay between DOPA and amyloid-forming peptides is crucial for designing effective underwater adhesives.
Underwater adhesives are critical for many applications, including marine coatings, sealants, and medical devices. Research on natural underwater adhesives has shown that L-3,4-dihydroxyphenylalanine (DOPA) and amyloid nanostructures are vital to their adhesive abilities. The fusion of DOPA-containing chains and amyloid-forming peptides creates a new space for designing underwater adhesives capable of multi-surface adhesion. One critical question for this design is the interplay between the DOPA and amyloid-forming peptide regions. Here we investigate the effect of the sequence pattern of DOPA-containing chains on the aggregation conformation of conjugates. Discontinuous molecular dynamics simulations were performed for fourteen DOPA-amyloid conjugates with different sequence patterns along the DOPA-containing portion. The amyloid-forming portion is represented by KLVFFAE from the A & beta;(42) peptide. The structural properties of the DOPA-amyloid conjugates are characterised by the percentages of ordered secondary structures and residue-residue contact maps. The results showed that certain patterns of DOPA and glycine in the DOPA-containing tail allowed the KLVFFAE portions of the conjugates to form distinct ordered & beta;-sheets, and the DOPA-containing portion and the KLVFFAE portion of the conjugates to remain separated both within the same chain and amongst different chains. Among the designs, the most promising sequences are KLVFFAE-G-YYGYYGYY (where Y represents DOPA) and KLVFFAE-G-YYYYGGGG.

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