Bioinformatics: Strategies, Trends, and Perspectives

Fischer, Carlos Norberto; Serapião, Adriane Beatriz de Souza

doi:10.5772/9441

New Advanced Technologies 2010

DOI: 10.5772/9441

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Bioinformatics: Strategies, Trends, and Perspectives

Carlos Norberto Fischer¹,

Adriane Beatriz de Souza Serapião²

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2016

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Designing of Disulfide Cyclic Peptide for Inhibiting Polymerase A and B1 (PAC-PB1N) in H1N1 Virus using Molecular Simulation Approach

Tambunan¹,

Nasution²,

Parikesit³

et al. 2016

OnLine Journal of Biological Sciences

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Abstract:The drug resistance A/H1N1 flu virus is emerging rapidly. Therefore, looking for potential therapy is very important. PB2, PB and PA are subunits of viral RNA-dependent RNA polymerase (RdRp). They play an important role in viral replication. The PA and PB1 binding sites can be considered as potential targets for the development of new influenza drugs. The peptide inhibitors can be designed specifically due to their highpreferred activity. In this study, the cyclic peptide ligands were designed based on the crystal structure of PA C -PB1 N in the surface of the molecule, resulting 1728 cyclopentadienyl compounds. The MOE 2008.10 software was utilized for molecular docking and dynamics simulation approach, while Lipinski's Rules of Five were utilized to evaluate the feasibility of drug candidates. Thus, molecular dynamics simulation was applied, in order to facilitate the interaction between the ligand and enzyme. The simulations have successfully produced two cyclopentyl peptides, namely CKKTC and CKTTC, which results in both ligands providing a potent inhibitor of polymerase PA C -PB1 N of Influenza A/2009 (H1N1).

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Designing of Disulfide Cyclic Peptide for Inhibiting Polymerase A and B1 (PAC-PB1N) in H1N1 Virus using Molecular Simulation Approach

Tambunan¹,

Nasution²,

Parikesit³

et al. 2016

OnLine Journal of Biological Sciences

View full text Add to dashboard Cite

show abstract

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Bioinformatics: Strategies, Trends, and Perspectives

Cited by 1 publication

References 70 publications

Designing of Disulfide Cyclic Peptide for Inhibiting Polymerase A and B1 (PA<sub>C</sub>-PB1<sub>N</sub>) in H1N1 Virus using Molecular Simulation Approach

Designing of Disulfide Cyclic Peptide for Inhibiting Polymerase A and B1 (PA<sub>C</sub>-PB1<sub>N</sub>) in H1N1 Virus using Molecular Simulation Approach

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