Stereoelectronic properties of five anti-HSV-1 2′-deoxynucleosides analogues with heterocyclic substituents in the 5-position: A comparison with BVDU

Structural and electronic characteristics of 5-(5-chlorothien-2-yl)-2′-deoxyuridine (I), 5-(furan-2-yl)-2′-deoxyuridine (II), 5-(5-bromofuran-2-yl)-2′-deoxyuridine (III), 5-(3-bromoisoxazol-5-yl)-2′-deoxyuridine (V) and 5-(isoxazol-5-yl)-2′-deoxyuridine (IV) have been determined and compared to the BVDU (VI) characteristics in order to explain their respective affinity for the herpes simplex virus type 1 thymidine kinase (TK). Molecular structure of 5-(5-chlorothien-2-yl)-2′-deoxyuridine has been obtained using single crystal X-ray crystallography. Electrostatic potential maps, energy and topology of frontier orbitals were computed at the ab initio MO STO-3G and STO-3G* level. These studies reveal that the electrostatic potential energy maps are clearly dependent on the affinity of the compound for the enzyme.Peer reviewe

Cardiopoietic cell therapy for advanced ischemic heart failure: results at 39 weeks of the prospective, randomized, double blind, sham-controlled CHART-1 clinical trial

Cardiopoietic cells, produced through cardiogenic conditioning of patients' mesenchymal stem cells, have shown preliminary efficacy. The Congestive Heart Failure Cardiopoietic Regenerative Therapy (CHART-1) trial aimed to validate cardiopoiesis-based biotherapy in a larger heart failure cohort

Wavpred: A Wavelet-Based Algorithm For The Prediction Of Transmembrane Proteins

Mathematical ltering using wavelet transform was applied to analyse hydropathy signals of membrane proteins. The accuracy of our localization of transmembrane approaches that of well-established methods. The analysis of hydrophobicity plots using wavelets presents advantages with respect to other \ ltering" methods based on xed windows or Fourier transforms and compared to \training" (neural networks) techniques. Although the method embodies principles that have long been appreciated, its simplicity makes it a very useful tool for the evaluation of protein membranespanning segments. Generalization of use of wavelets should be encouraged in other aspects of bioinformatics