Structure-based discovery of potent myosin inhibitors to guide antiparasite drug development.

Monogenea, a prevalent parasite in aquaculture, poses significant threats to the industry, leading to substantial losses. Current preventive measures have proven insufficient, necessitating the development of novel and effective anti-parasitic drugs. In this investigation, we obtained the full-length myosin cDNA sequence by analyzing three-generation transcriptome data, revealing a 5817-base sequence encoding 1938 amino acids. Subsequently, we modeled and analyzed the characteristics of the secondary and tertiary of myosin, pinpointing the crucial functional region within the motor domain (amino acids 1-768). The prokaryotic expression of this domain yielded a protein of 87.44 kDa, confirmed as myosin by Western Blotting. Molecular docking identified ASN439 as the key amino acid residue involved in arctigenin and myosin binding, a result corroborated by site-directed mutagenesis, affirming the active cavity of this interaction. Chalcone and shikonin were chosen from a virtual sieve of molecular library of natural drugs based on the active cavity. Chalcone and shikonin exhibited EC50 values of 1.085 mg/L and 0.371 mg/L, respectively, with corresponding IC50 values for myosin of 0.44 mM and 0.14 mM. Given its superior activity and structure, shikonin was selected for further optimization of drug molecule design, culminating in the discovery of 1,4-naphthoquinone as a potent antiparasitic agent. This compound demonstrated an EC50 of 0.047 mg/L, LC50 of 0.23 mg/L, and a TI index of 4.893. These findings collectively highlight the potential of shikonin and 1,4-naphthoquinone as alternative compounds to control Gyrodactylus infections. Further optimization of medicinal chemistry holds promise for the development of more potent 1,4-naphthoquinone analogues, offering prospects for future anthelmintic control through combinatorial or replacement strategies.

TiFeNb10O29-δ anode for high-power and durable lithium-ion batteries.

A new Fe-substituted TiFeNb10O29-δ (TFNO) anode is proposed. TFNO possesses a defective and polycrystalline ReO3 Roth-Wadsley shear structure with a slightly larger lattice volume. Electrochemical behavior results and density functional theory (DFT) calculations show that TFNO can facilitate the kinetics of electron/Li+ transportation and demonstrates pseudocapacitive behavior. Consequently, TFNO exhibits superior high rate capacity and cycling stability compared to pristine TNO, offering 100 mA h g-1 at an ultrahigh rate of 50C and a high capacity retention of 86.7% over 1000 cycles at 10C. This work reveals that TFNO could be a promising anode material for fast-charging, stable, and safe LIBs.

Ag/MnO2 Nanorod as Electrode Material for High-Performance Electrochemical Supercapacitors.

A one-dimensional hierarchical Ag nanoparticle (AgNP)/MnO2 nanorod (MND) nanocomposite was synthesized by combining a simple solvothermal method and a facile reduction approach in situ. Owing to its high electrical conductivity, the resulting AgNP/MND nanocomposite displayed a high specific capacitance of 314 F g-1 at a current density of 2 A g-1, which was much higher than that of pure MNDs (178 F g-1). Resistances of the electrolyte (Rs) and charge transportation (Rct) of the nanocomposite were much lower than that of pure MNDs. Moreover, the nanocomposite exhibited outstanding long-term cycling ability (9% loss of initial capacity after 1000 cycles). These results indicated that the nanocomposite could serve as a promising and useful electrode material for future energy-storage applications.

Two-dimensional Fe3O4/MoS2 nanocomposites for a magnetorheological fluid with enhanced sedimentation stability.

Superparamagnetic Fe3O4 nanoparticles were successfully deposited on the surface of MoS2 nanosheets (Fe3O4/MoS2) by a sonochemical method and the obtained Fe3O4/MoS2 nanocomposites were used as a promising candidate for a magnetorheological (MR) fluid. This MR fluid was prepared from the Fe3O4/MoS2 nanocomposites and its corresponding MR performances were examined using a rotational rheometer. The MR fluid based on Fe3O4/MoS2 showed typical MR effects with increasing viscosity, shear stress, yield stress and dynamic shear modulus depending on the applied magnetic fields. Compared with commercial carbonyl iron (CI) particles, the sedimentation stability of the Fe3O4/MoS2-MR fluid was greatly improved because of its unique two-dimensional structure and the reduced fluid-particle density mismatch. Therefore, the prepared Fe3O4/MoS2-based MR fluid with typical MR effects and good sedimentation stability would have great potential in practical applications.