Current Drug Discovery Technologies - Volume 2, Issue 4, 2005

With the emergence and re-emergence of infectious diseases and development of multi-drug resistance, there is a dire need to find newer cures and to produce more drugs and vaccines in the pipeline. To meet these increasing demands biomedical researchers and pharmaceutical companies are combining advanced methods of drug discovery, such as combinatorial chemistry, high-throughput screening and geno Read More

The acid dissociation constant (pKa) is the key parameter to define the extent of ionization of a drug molecule and is used for ADME properties evaluation via the pH-dependent distribution coefficient, logD. We present a method for pKa prediction using a predefined reference database and structural fingerprints based on a multilevel neighborhoods description of the ionizable atom(s). This database mining approach is suitab Read More

The purpose of this study was to design a chitosan based drug delivery system containing a new enzyme, cardosin A, which could hydrolyse interstitial collagens. Cardosin A is extracted from the pistils of the plant Cynara cardunculus L. and chitosan is a polysaccharide derived from chitin with valuable properties as a biomaterial. In this work we report our experiments on the synthesis of chitosan sponges and immobilisatio Read More

Using short peptide fragments of proteins to elicit antibodies able to recognize the protein from which the peptide sequence was derived, is one of the main goals in immunotherapy today. Indeed, peptide-immunotherapy appears as an obliged way to obtain antibodies of predetermined specificity and exempt from the complications associated with whole cells/entire protein vaccines. However, effective peptide-immunoth Read More

Computational approaches are developed to design or rationally select, from structural databases, new lead trichomonacidal compounds. First, a data set of 111 compounds was split (design) into training and predicting series using hierarchical and partitional cluster analyses. Later, two discriminant functions were derived with the use of non-stochastic and stochastic atom-type linear indices. The obtained LDA (linear disc Read More