Structure−Activity Relationships of Cinnamate Ester Analogues as Potent Antiprotozoal Agents

Protozoal infections are still a global health problem, threatening the lives of millions of people around the world, mainly in impoverished tropical and sub-tropical regions. Thus, in view of the lack of efficient therapies and increasing resistances against existing drugs, this study describes the antiprotozoal potential of synthetic cinnamate ester analogues and their structure-activity relationships. In general, Leishmania donovani and Trypanosoma brucei were quite susceptible to the compounds in a structure-dependent manner. Detailed analysis revealed a key role of the substitution pattern on the aromatic ring and a marked effect of the side chain on the activity against these two parasites. The high antileishmanial potency and remarkable selectivity of the nitro-aromatic derivatives suggested them as promising candidates for further studies. On the other hand, the high in vitro potency of catechol-type compounds against T. brucei could not be extrapolated to an in vivo mouse model.     

Influence of Different Additives on the Interaction of Quinolone Antibiotic Drug with Surfactant: Conductivity and Cloud Point Measurement Study

Conductometric and cloud point (CP) measurement studies have been performed to investigate the interaction of tetradecyltrimethylammonium bromide (TTAB) and Triton® X-100 (TX-100) with ciprofloxacin hydrochloride (CFH) in different solvents over the temperature range of 295.15–315.15 K. CFH is used for the treatment of various bacterial infections. The observed critical micelle concentration (CMC) values of TTAB were found to be reduced in the presence of electrolytes (Na₂SO₄/Na₃PO₄), and this reduction proceeds with the elevation of salt concentration. The order of the CMC of TTAB follows the trend: > >. The observed CMC values of TTAB were found to increase with increasing temperature and decrease with increasing concentration of CFH in aqueous medium. The values of Gibbs free energy of micellization () for the TTAB/TTAB + CFH mixture were found to be negative, implying spontaneous micellization. The estimated CP of TX-100 decreases with increasing concentration of TX-100 in aqueous medium. The CP values first decrease with increasing concentration of CFH and then increase at higher concentration of CFH almost in all cases investigated. The values of free energy of clouding were found to be positive in all cases studied implying that phase separation of TX-100 was nonspontaneous. The other thermodynamic parameters associated with the micellization of TTAB and the phase separation of TX-100 were estimated and explained.     

Sequence-Dependent Nanofiber Structures of Phenylalanine and Isoleucine Tripeptides

The molecular design of short peptides to achieve a tailor-made functional architecture has attracted attention during the past decade but remains challenging as a result of insufficient understanding of the relationship between peptide sequence and assembled supramolecular structures. We report a hybrid-resolution model to computationally explore the sequence–structure relationship of self-assembly for tripeptides containing only phenylalanine and isoleucine. We found that all these tripeptides have a tendency to assemble into nanofibers composed of laterally associated filaments. Molecular arrangements within the assemblies are diverse and vary depending on the sequences. This structural diversity originates from (1) distinct conformations of peptide building blocks that lead to different surface geometries of the filaments and (2) unique sidechain arrangements at the filament interfaces for each sequence. Many conformations are available for tripeptides in solution, but only an extended β-strand and another resembling a right-handed turn are observed in assemblies. It was found that the sequence dependence of these conformations and the packing of resulting filaments are determined by multiple competing noncovalent forces, with hydrophobic interactions involving Phe being particularly important. The sequence pattern for each type of assembly conformation and packing has been identified. These results highlight the importance of the interplay between conformation, molecular packing, and sequences for determining detailed nanostructures of peptides and provide a detailed insight to support a more precise design of peptide-based nanomaterials.     

Role of Co in formation of Ni-Ti clusters in maraging stainless steel

The effect of Co addition on the formation of Ni-Ti clusters in maraging stainless steel was studied by three dimensional atom probe (3DAP) and first-principles calculation. The cluster analysis based on the maximum separation approach showed an increase in size but a decrease in density of Ni-Ti clusters with increasing the Co content. The first-principles calculation indicated weaker Co-Ni (Co-Ti) interactions than Co-Ti (Fe-Ti) interactions, which should be the essential reason for the change of distribution characteristics of Ni-Ti clusters in bcc Fe caused by Co addition.     

Ni,Cr, and Fe surfaces corroded by molten ZnCl2

Understanding the corrosion of molten ZnCl₂ on metal surfaces is significant for the corrosion protection of metals, sustainable use of molten salts, preparation of ZnO coatings, and so on. In this paper, surfaces of pure Ni, Cr, and Fe corroded by molten ZnCl₂ were investigated. The results show that Ni suffered very slight corrosion, while Cr experienced more serious corrosion than Ni, but lighter corrosion than Fe. The morphology of the corrosion of Cr and Fe, respectively, presented pitting and intergranular corrosion characteristics. Furthermore, nanostructured ZnO coatings were obtained on the surfaces of Ni and Fe, but not on the surface of Cr. The ZnO coating on the Ni surface was doped with a small amount of Zn₅(OH)₈Cl₂, and the ZnO coating on the Fe surface was doped with ZnFe₂O₄ and Zn₂OCl₂. The coatings on the Ni and Fe surfaces had an average thickness of 1.5 and 50 μm, respectively.     

Hit to Leads with Cytotoxic Effect in Leukemic Cells: Total Synthesis Intermediates as a Molecule Treasure Chest

A previously designed and developed 12-step total synthesis that includes [1,1′-biphenyl]-2-amine and carbazole intermediates and that ultimately produces the carbazole alkaloid carbazomycin G was exploited as a screening compound library with the goal of identifying potential lead compound(s) with cytotoxic effect. These compounds were investigated by using in-vitro tests involving the two human cell lines HL-60 and MOLM-13, which both model acute myeloid leukaemia (AML). The in-vitro biological test results were used together with the molecular structures of the various intermediates in a concise SAR analysis. Several of the intermediates revealed cytotoxicity (IC₅₀<10⁻⁴ M), although the final natural product carbazomycin G did not reveal cytotoxicity versus the two said human cell lines.     

Tuning of ferrimagnetic nature and hyperfine interaction of Ni2+ doped cobalt ferrite nanoparticles for power transformer applications

Ferrites may contain single domain particles which gets converted into super-paramagnetic state near critical size. To explore the existence of these characteristic feature of ferrites, we have performed magnetization(M-H loop) and Mössbauer spectroscopic studies of Ni²⁺ substitution effect in Co_1-xNi_xFe₂O₄ (where x?=?0, 0.25, 0.5, 0.75 and 1) nanoparticles were fabricated by solution combustion route using mixture of carbamide and glucose as fuels for the first time. As prepared samples exhibit spinel cubic structure with lattice parameters which decreases linearly with increase in Ni²⁺ concentration. The M-H loops reveals that saturation magnetization(M_s), coercive field(H_c) remanence magnetization(M_r) and magnetron number(η_B) decreases significantly with increasing Ni²⁺ substitution. The variation of saturation magnetization has been explained on the basis of Neel's molecular field theory. The coercive field(H_c) is found strongly dependent on the concentration of Ni²⁺ and decrease of coercivity suggests that the particles have single domain and exhibits superparamagnetic behavior. The Mössbauer spectroscopy shows two ferrimagnetically relaxed Zeeman sextets distribution at room temperature. The dependence of Mössbauer parameters such as isomer shift, quadru pole splitting, line width and hyperfine magnetic field on Ni²⁺ concentration have been discussed. Hence our results suggest that synthesized materials are potential candidate for power transformer application.     

Effects of ethylene-octene copolymer (POE) on the brittle to ductile transition of high-density polyethylene/POE blends

Three kinds of ethylene-octene copolymers (POE) were melt-blended with high-density polyethylene (PE-HD) in different proportions. Detailed characterizations were conducted to analyze their structural differences of POE and its effects in toughening PE-HD. The higher molecular weight POE can improve the toughness of PE-HD. 60:40 PE-HD/POE is elongated to break up to 700% while impact strength is 84.7 kJ/m² at −30°C, which is 21-fold of PE-HD. In the brittle to ductile transition (BDT) during impact, the fracture mechanism changes from the crazing mode to the shear yield-plastic deformation mode. The BDT temperature decreases as the POE molecular weight and its content increase. The interface strength in tension is estimated to access their effects. The Boltzmann-type models were successfully extended to describe the typical S-shaped curves in BDT of notched impact strength vs POE content or temperature. The supplementary decay model is suggested for the attenuation in toughening. Transition map in impact is proposed to select the use range of composition (c ) and temperature (T ) for high toughness. The curves are converted into 3D graph of T -c -impact strength for illustrating their coupling-separate effects, and further into the contour map of impact strength in T -c space for finding their partial equivalence.