Recent Advances in the Development of Pharmaceutical Agents for Metabolic Disorders: A Computational Perspective.

Background: Metabolic disorders comprise a set of different disorders varying from epidemic diseases such as diabetes mellitus to inborn metabolic orphan diseases such as phenylketonuria. Despite considerable evidence showing the importance of the computational methods in discovery and development of new pharmaceuticals, there are no systematic reviews outlining how they are utilized in the field of metabolic disorders. This review aims to discuss the necessity of the development of web-based tools and databases by integration of available information for solving Big Data problems in network pharmacology of metabolic disorders.

Energy decomposition analysis of cation-π, metal ion-lone pair, hydrogen bonded, charge-assisted hydrogen bonded, and π-π interactions.

This study probes the nature of noncovalent interactions, such as cation-π, metal ion-lone pair (M-LP), hydrogen bonding (HB), charge-assisted hydrogen bonding (CAHB), and π-π interactions, using energy decomposition schemes-density functional theory (DFT)-symmetry-adapted perturbation theory and reduced variational space. Among cation-π complexes, the polarization and electrostatic components are the major contributors to the interaction energy (IE) for metal ion-π complexes, while for onium ion-π complexes (NH4+, PH4+, OH3+, and SH3+) the dispersion component is prominent. For M-LP complexes, the electrostatic component contributes more to the IE except the dicationic metal ion complexes with H2 S and PH3 where the polarization component dominates.

Design and synthesis of Tröger's base ditopic receptors: host-guest interactions, a combined theoretical and experimental study.

Two flexible Tröger's base ditopic receptors C4TB and C5TB incorporating monoaza crown ether were designed and synthesized for bisammonium ion complexation. A comprehensive study of host-guest interactions was established by (1)H NMR spectroscopy and DFT calculations. Bisammonium chloride (A1) with a shorter alkyl chain spacer showed the highest affinity for the receptors.

Noncovalent interaction of carbon nanostructures.

The potential application of carbon nanomaterials in biology and medicine increases the necessity to understand the nature of their interactions with living organisms and the environment. The primary forces of interaction at the nano-bio interface are mostly noncovalent in nature. Quantifying such interactions and identifying various factors that influence such interactions is a question of outstanding fundamental interest in academia and industry.

Evaluating the cation binding strength and selectivity of calix[4]pyrroles: a computational and ESI-MS/MS study.

The cation binding strength of calix[4]pyrroles in the gas phase has been evaluated by computational studies and further substantiated by ESI mass spectrometry experiments. The DFT optimized geometries of [CP + X](+) complexes are found to be stable in a 1,3-alternate conformation through cation-π interactions and interestingly CPs are found to be better cation receptor than calix[4]arenes. The binding energy values of [CP + X](+) complexes computed at B2PLYP/TZVP//M05-2X/TZVP follows the binding order, Li(+) > Na(+) > K(+) > Rb(+) > Cs(+).

Analogue-based approaches in anti-cancer compound modelling: the relevance of QSAR models.

Background: QSAR is among the most extensively used computational methodology for analogue-based design. The application of various descriptor classes like quantum chemical, molecular mechanics, conceptual density functional theory (DFT)- and docking-based descriptors for predicting anti-cancer activity is well known. Although in vitro assay for anti-cancer activity is available against many different cell lines, most of the computational studies are carried out targeting insufficient number of cell lines.