A series of 1,4-disubstituted 1,2,3-bistriazoles was synthesized via click chemistry and evaluated for antibacterial/antifungal activities.
A series of 1,4-disubstituted 1,2,3-bistriazoles was ...synthesized via click chemistry by cycloaddition of various bisalkynes with benzyl/2-phenylethyl azide. Synthesized triazoles were characterized by IR, 1H NMR, 13C NMR and mass spectral techniques. All the compounds were evaluated for antibacterial/antifungal activities and found to possess moderate to good antimicrobial activities. Further the docking study for the most active compound against DNA Gyrase was also carried out.
A major challenge in supramolecular polymerization is controlling the stability of the polymers formed, that is, controlling the rate of monomer exchange in the equilibrium between monomer and ...polymer. The exchange dynamics of supramolecular polymers based on benzene‐1,3,5‐tricarboxamide (BTA) can be regulated by copolymerizing molecules with dendronized (dBTA) and linear (nBTA) ethylene glycol‐based water‐soluble side chains. Whereas nBTAs form long nanofibers in water, dBTAs do not polymerize, forming instead small spherical aggregates. The copolymerization of the two BTAs results in long nanofibers. The exchange dynamics of both the BTA monomers in the copolymer are significantly slowed down in the mixed systems, leading to a more stable copolymer, while the morphology and spectroscopic signature of the copolymers are identical to that of nBTA homopolymer. This copolymerization is the supramolecular counterpart of styrene/ maleic anhydride copolymerization.
The exchange dynamics of supramolecular polymers based on benzene‐1,3,5‐tricarboxamide (BTA) can be regulated by copolymerizing molecules with dendronized (dBTA) and linear (nBTA) ethylene glycol‐based water‐soluble side chains. Whereas nBTAs form long nanofibers in water, dBTAs do not polymerize. The copolymerization of the two BTAs results in more stable long nanofibers.
Dendrimers are nanosized, nonlinear, hyperbranched polymers whose overall 3D shape is key for their biological activity. Poly(PhosphorHydrazone) (PPH) dendrimers capped with aza-bisphosphonate (ABP) ...end groups are known to have anti-inflammatory properties enabling the control of inflammatory diseases in different mouse models. Here we screen the anti-inflammatory activity of a series of PPH dendrimers bearing between 2 and 16 ABP end groups in a mouse model of arthritis and confront the biological results with atomistic simulations of the dendrimers. We show that only the PPH dendrimers capped with 10 and 12 ABP end groups can control the flare of the inflammatory disease. All-atom accelerated molecular dynamics simulations show that dendrimers with a low number of ABP end groups are directional but highly flexible/dynamic and have thereby limited efficiency in establishing multivalent interactions. The largest dendrimer appears as nondirectional, having 16 ABP end groups forming patches all over the dendrimer surface. Conversely, intermediate dendrimers having 10 or 12 ABP end groups reach the best compromise between the number of surface groups and their stable directional gathering, a real maximization of multivalency.
Improving tomatoes keeping quality is crucial for reducing post-harvest losses. Knowledge of heterosis, and combining ability is a prerequisite for breeding high yielding and good shelf life ...heterotic hybrids. An investigation was undertaken with each of 3 lines, testers, and 9 hybrids to identify desirable parents and crosses for 20 fruit biochemical, morpho-physiological, and yield traits and to elucidate the nature of gene action for shelf life and its contributing traits through line x tester analysis. The lines contributed to most of hybrids variability than testers and fruit quality traits had a higher degree of SCA variance as compared to GCA variance. pH, ascorbic acid, fruit firmness, and plant height governed by additive gene action. Lycopene, titratable acidity, TSS, calcium, magnesium, pericarp thickness, pulp content, locule number, fruit length, diameter, weight, shelf life, number of branches, number of clusters, number of fruit/cluster, and yield/plant were under the control of non-additive gene action. All the lines and Arka Saurabh were the best general combiners and IIHR 2349 x Arka Vikas, IIHR 2349 x Arka Saurabh, IIHR 2358 x Arka Ahuti and IIHR 2357 x Arka Ahuti were the best specific combiner in producing heterotic hybrids. IIHR 2349 x Arka Vikas and IIHR 2349 x Arka Saurabh were promising hybrids for high yield and shelf life. The crosses involved both parents with high, one parent with high and other with low and both parents with low good overall general combining ability status respectively indicated the additive, non-additive and epistatic gene action in fruit quality and yield traits inheritance.
Polymeric researchers are trying to use renewable resources for polymeric resins in the coating industry to reduce fossil or petroleum feedstock reliance significantly. The present research attempts ...to develop a polyurethane (PU) coating for the first time from Niger seed oil (NSO). The polyesteramide polyols are synthesized by amidation of Niger seed oil with diethanolamine and further esterification with different biobased dicarboxylic acids (phthalic, itaconic, and dimer) to introduce a required functionality of hydroxyl group. Spectroscopic studies of Niger‐seed‐oil‐based fatty diethanolamide and polyesteramide polyols are carried out by Fourier‐transform infrared spectroscopy and proton nuclear magnetic resonance. The polyurethane coatings are prepared from synthesized polyesteramide polyols and hexamethylene diisocyanate biuret (HDI‐B). The cross‐link density of PU coatings demonstrated by gel content method and the corrosion study is carried by salt water immersion technique. The PU coatings are also studied for glass transition temperature (Tg) and thermal stability by differential scanning calorimetry and thermogravimetric analysis.
Practical Applications: The long aliphatic chain provides flexibility, whereas the rigid structure of polyols enhances the hardness of PU coating. The phthalic‐based PU metal coatings depict excellent hardness, gloss, hydrophobicity, and chemical resistance compared to itaconic and dimer‐acid‐based PU.
Graphical reflects the amidation of Niger seed oil by using diethanolamine which results into diethanolamide. The diethanolamide further reacts with the dicarboxylic acids to form polyesteramide polyols. The polyesteramide polyol further cross‐links with the hexamethylene diisocyanate biurate (HDI‐B) to form a polyurethane (PU) coating. The PU coatings exhibit the anticorrosive nature. The biobased content demonstrates the importance of this green PU coating.
Aromatic interactions were found to greatly influence the temperature-dependent dynamic behavior within supramolecular assemblies. Using an amphiphilic dendron, we systematically changed the ...hydrophobic groups introducing increasing levels of aromaticity while keeping the hydrophilic part constant. We show that the supramolecular assemblies become less sensitive to temperature changes when aromatic interactions in the aggregate are increased. Conversely, the absence of aromaticity in the hydrophobic moieties produces temperature-sensitive aggregates. These results show that subtle molecular-level interactions can be utilized to control temperature-sensitive behavior in the nanoscale. These findings open up new design strategies to rationally tune the behavior of stimuli-responsive supramolecular assemblies on multiple spatiotemporal scales.
We present Swarm-CG, a versatile software for the automatic iterative parametrization of bonded parameters in coarse-grained (CG) models, ideal in combination with popular CG force fields such as ...MARTINI. By coupling fuzzy self-tuning particle swarm optimization to Boltzmann inversion, Swarm-CG performs accurate bottom-up parametrization of bonded terms in CG models composed of up to 200 pseudo atoms within 4–24 h on standard desktop machines, using default settings. The software benefits from a user-friendly interface and two different usage modes (default and advanced). We particularly expect Swarm-CG to support and facilitate the development of new CG models for the study of complex molecular systems interesting for bio- and nanotechnology. Excellent performances are demonstrated using a benchmark of 9 molecules of diverse nature, structural complexity, and size. Swarm-CG is available with all its dependencies via the Python Package Index (PIP package: swarm-cg). Demonstration data are available at: www.github.com/GMPavanLab/SwarmCG.
Unlike molecular crystals, soft self-assembled fibers, micelles, vesicles, etc., exhibit a certain order in the arrangement of their constitutive monomers but also high structural dynamicity and ...variability. Defects and disordered local domains that continuously form-and-repair in their structures impart to such materials unique adaptive and dynamical properties, which make them, e.g., capable to communicate with each other. However, objective criteria to compare such complex dynamical features and to classify soft supramolecular materials are non-trivial to attain. Here we show a data-driven workflow allowing us to achieve this goal. Building on unsupervised clustering of Smooth Overlap of Atomic Position (SOAP) data obtained from equilibrium molecular dynamics simulations, we can compare a variety of soft supramolecular assemblies via a robust SOAP metric. This provides us with a data-driven "defectometer" to classify different types of supramolecular materials based on the structural dynamics of the ordered/disordered local molecular environments that statistically emerge within them.
Dimer fatty acid (DA)-based polyester polyols (DAP and DAP-Gs) were prepared successfully by DA and 1,6-hexanediol-glycerol through an esterification reaction. The structure elucidation of DAP and ...DAPGs was analyzed by Fourier transform infrared (FTIR), Nuclear magnetic resonance (NMR) and acid and hydroxyl values. To study the effect of chain extender on the final coating properties, a series of dimer acid-based PU (DAPU-G) coatings was prepared by incorporating glycerol in varying percentages (10 − 30 wt%) to DAP and crosslinked with hexamethylene diisocyanate-biuret (HDI-B). The motive of this finding was to study the effect of chain extender with DAP polyol on physico-mechanical, chemical resistance, crystallinity, and thermal performance of PU coatings. The results show that the incorporation of chain extender improved the final properties of PU coatings. Upon evaluating chemical resistance and coating properties, it was established that DAPU-G (10 − 30 wt%) coatings showed excellent performance compared to DAPU due to its higher crosslink density network. The thermal analysis outcomes exhibit that the glass transition temperature (T
g
) and thermal stability of PU coatings increased by adding a chain extender. Furthermore, the addition of a chain extender increased the chemical and water resistance property of PU coatings. Tensile properties of PU coatings increased from 14.7 − 30.68 MPa; meanwhile, elongation at break decreased from 8.3 to 4.8% with increment in glycerol content. This study exhibited that glycerol can substitute a partial petrochemical chain extender as a bio-based chain extender to prepare PU with an excellent coating performance.
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