Indole phytochemical camalexin as a promising scaffold for AcrB efflux pump inhibitors against Escherichia coli.

Escherichia coli is amongst the most frequent causative agent of nosocomial infections and the overexpression of the efflux pump gene acrB plays a major role in its resistance to various antibiotics. In this study, we evaluated two indole phytochemicals, camalexin and brassinin, as potential AcrB efflux pump inhibitors. Among these two phytochemicals, camalexin increased the accumulation of ethidium in acrB proficient E.

Molecular basis of the CYFIP2 and NCKAP1 autism-linked variants in the WAVE regulatory complex.

The WAVE regulatory pentameric complex regulates actin remodeling. Two components of it (CYFIP2 and NCKAP1) are encoded by genes whose genetic mutations increase the risk for autism spectrum disorder (ASD) and related neurodevelopmental disorders. Here, we use a newly developed computational protocol and hotspot analysis to uncover the functional impact of these mutations at the interface of the correct isoforms of the two proteins into the complex.

Exploring key features of selectivity in somatostatin receptors through molecular dynamics simulations.

Somatostatin receptors (SSTRs) are widely distributed throughout the human body and play crucial roles in various physiological processes. They are recognized as key targets for both radiotherapy and radiodiagnosis due to their overexpression in several cancer types. However, the discovery and design of selective drugs for each of the five isoforms have been significantly hindered by the lack of complete structural information.

Force Fields, Quantum-Mechanical- and Molecular-Dynamics-Based Descriptors of Radiometal-Chelator Complexes.

Radiopharmaceuticals are currently a key tool in cancer diagnosis and therapy. Metal-based radiopharmaceuticals are characterized by a radiometal-chelator moiety linked to a bio-vector that binds the biological target (e.g.