Data for increased Rho kinase activity in type 2 diabetic patients

Liu, Lei; Tan, Li Kuo; Lai, Jinsheng; Li, Sheng; Wang, Dao Wen

doi:10.1016/j.dib.2016.11.032

Cited by 2 publications

(2 citation statements)

References 8 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Promising applications of PNAs have appeared also in the emerging field of miRNAs which are non-coding RNAs having a significant role in gene regulation. 11 Great efforts have been made in these years in order to improve PNA solubility, cellular uptake and binding specificity through the design of PNAs having different chemical modifications either in the backbone or in the nucleobases. [12][13][14][15] Moreover, useful insights into the structural features of both PNA-PNA duplexes and PNA-DNA/RNA hybrid duplexes or triplexes have been obtained by means of NMR [16][17][18][19] and X-ray crystallography.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulations of PNA–PNA and PNA–DNA duplexes by the use of new parameters implemented in the GROMACS package: a conformational and dynamics study

Autiero

Langella

2014

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

Peptide Nucleic Acids (PNAs) still represent a growing research area thanks to their potential applications in many fields of science from chemistry and biology to medicine. In these years, structural investigations by means of either experimental or computational techniques have proved to be very useful for the understanding of the structural organization and the binding properties of PNA. In this context, we here report an all-atoms Molecular Dynamics (MD) study of a PNA-PNA duplex and a PNA-DNA hetero-duplex with the well known GROMACS simulation package, by using new force field parameters properly derived for PNA molecules. The good agreement of our results with the crystallographic and NMR data, available for both the systems under investigation, confirms the validity of our approach. Moreover, our simulations reveal new interesting features related to the conformational-dynamic behavior of the studied systems, thus demonstrating the ability of MD simulations to gain insights into the dynamic properties of biologically relevant systems. This force field parametrization represents a good starting point for the implementation of a computational platform, based on the GROMACS package, useful for the rational design of modified PNA molecules with improved conformational features for selective binding toward DNA or RNA.

show abstract

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulations of PNA–PNA and PNA–DNA duplexes by the use of new parameters implemented in the GROMACS package: a conformational and dynamics study

Autiero

Langella

2014

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

show abstract

“…Furthermore, RNA is the genetic material of pathogenic viruses such as HIV or hepatitis C virus (HCV), and thus it provides numerous opportunities for the discovery of new drugs to treat the devastating illnesses caused by these agents. [3][4][5][6] However, the identication of RNA-binding drugs is still in its infancy. Therefore, interaction studies with various RNA structures with biologically active small molecules are indispensable to an understanding of the basic fundamentals of RNA-ligand interaction.…”

Section: Introductionmentioning

confidence: 99%