Pharmaceutica Analytica Acta

Molecular dynamics simulation study of interaction of collagen mimetic peptide GPO with cyclodextrin In silico approach to collagen-based biomaterials

5^th International Conference and Exhibition on Pharmaceutics & Novel Drug Delivery Systems

March 16-18, 2015 Crowne Plaza, Dubai, UAE

Lavanya Gunamalai and C Jaynthy

Posters & Accepted Abstracts: Pharm Anal Acta

Abstract:

Collagen acts as a structural scaffold in tissues. Collagen plays a key role in each phase of wound healing. Collagen based wound dressings are uniquely suited to address the issue of elevated levels of MMPs by acting as a sacrificial substrate in the wound. In addition, collagen based dressings have the ability to absorb wound exudates and maintain a moist wound environment. Collagen mimetic peptides (CMPs) or collagen like peptides (CLPs) has been used for elucidating the structure of the collagen triple helix and the factors responsible for its stabilization. Collagen mimetic peptide GPO is modeled using Triple Helix Builder and validated and its stability of the peptide is found to be as Tm is 30.3OC. The energy stabilized GPO peptide is docked to alpha cyclodextrin, helps to increase the thermal stability and bioavailability. CMPs and collagen-like proteins that mimic either structural or functional characteristics of natural collagens has many applications to engineering collagen-like materials for potential biomedical use. The estimated free energy of binding is calculated using auto dock was found to be as -11.33 kcal/Mol with Inhibition Constant, Ki=768.78 nM at 298.15K. Molecular dynamics simulations of CMP GPO peptide complexes with α cyclodextrin to assess the stability it was performed by Accerlys Discovery Studio 2.1v. This docked complex was simulated using molecular dynamics concepts with two ensembles such as NVT and NPT and found that least potential energy in NPT as compared with NVT. Finally, ten different conformations were individually generated in a dynamic cascade process with various energy parameters that creats the trajectory path for the docked complex.Thus from this it is very clearly observed that NPT ensemble favours more for biomolecules than NVT.