Bioinformatics in crosslinking chemistry of collagen with selective cross linkers.

ABSTRACT:

Background

Identifying the molecular interactions using bioinformatics tools before venturing into wet lab studies saves the energy and time considerably. The present study summarizes, molecular interactions and binding energy calculations made for major structural protein, collagen of Type I and Type III with the chosen cross-linkers, namely, coenzyme Q10, dopaquinone, embelin, embelin complex-1 & 2, idebenone, 5-O-methyl embelin, potassium embelate and vilangin.

Results

Molecular descriptive analyses suggest, dopaquinone, embelin, idebenone, 5-O-methyl embelin, and potassium embelate display nil violations. And results of docking analyses revealed, best affinity for Type I (- 4.74 kcal/mol) and type III (-4.94 kcal/mol) collagen was with dopaquinone.

Conclusions

Amo

SUBMITTER: Swamy RN 

PROVIDER: S-EPMC3213054 | biostudies-literature | 2011 Oct

REPOSITORIES: biostudies-literature