Structure-Activity Relationship of Synthetic Linear KTS-Peptides Containing Meta-Aminobenzoic Acid as Antagonists of α1β1 Integrin with Anti-Angiogenic and Melanoma Anti-Tumor Activities.

To develop peptide drugs targeting integrin receptors, synthetic peptide ligands endowed with well-defined selective binding motifs are necessary. The snake venom KTS-containing disintegrins, which selectively block collagen α1β1 integrin, were used as lead compounds for the synthesis and structure-activity relationship of a series of linear peptides containing the KTS-pharmacophore and alternating natural amino acids and 3-aminobenzoic acid (MABA). To ensure a better stiffness and metabolic stability, one, two and three MABA residues, were introduced around the KTS pharmacophore motif.

Statistical analysis of sequential motifs at biologically relevant protein-protein interfaces.

Understanding protein-protein interactions (PPIs) at the molecular level may lead to innovations in medicine and biochemistry. The assumption that there are certain "hot spots" on protein surfaces that mediate their interactions with other proteins has led to a search for specific sequences involved in protein-protein contacts. In this work, we analyze sequential amino acid motifs, both at the single motif and at the motif-motif level, across a large and diverse dataset of biologically relevant protein-protein interfaces retrieved from the PDB, comparing their presence at interfaces and surfaces in a statistically rigorous manner.

Inhibition of AcrAB-TolC enhances antimicrobial activity of phytochemicals in .

Introduction: The eons-long co-evolvement of plants and bacteria led to a plethora of interactions between the two kingdoms, in which bacterial pathogenicity is counteracted by plant-derived antimicrobial defense molecules. In return, efflux pumps (EP) form part of the resistance mechanism employed by bacteria to permit their survival in this hostile chemical environment. In this work we study the effect of combinations of efflux pump inhibitors (EPIs) and plant-derived phytochemicals on bacterial activity using 1692 (Pb1692) as a model system.

A comparison between 2D and 3D descriptors in QSAR modeling based on bio-active conformations.

QSAR models are widely and successfully used in many research areas. The success of such models highly depends on molecular descriptors typically classified as 1D, 2D, 3D, or 4D. While 3D information is likely important, e.

Toward Developing Techniques─Agnostic Machine Learning Classification Models for Forensically Relevant Glass Fragments.

Glass fragments found in crime scenes may constitute important forensic evidence when properly analyzed, for example, to determine their origin. This analysis could be greatly helped by having a large and diverse database of glass fragments and by using it for constructing reliable machine learning (ML)-based glass classification models. Ideally, the samples that make up this database should be analyzed by a single accurate and standardized analytical technique.