Zika virus is a member of the Flaviviridae family and genus Flavivirus, which has a phylogenetic relationship with spondweni virus. It spreads to humans through a mosquito bite. To identify potential inhibitors for the Zika virus with biosafety, we selected natural antiviral compounds isolated from plant sources and screened against NS3 helicase of the Zika virus. The enzymatic activity of the NS3 helicase is associated with the C-terminal region and is concerned with RNA synthesis and genome replication. It serves as a crucial target for the Zika virus. We carried out molecular docking for the target NS3 helicase against the selected 25 phytochemicals using AutoDock Vina software. Among the 25 plant compounds, we identified NS3 helicase-ellagic acid (-9.9 kcal/mol), NS3 helicase-hypericin (-9.8 kcal/mol), and NS3 helicase-pentagalloylglucose (-9.5 kcal/mol) as the best binding affinity compounds based on their binding energies. To understand the stability of these complexes, molecular dynamic simulations were executed and the trajectory analysis exposed that the NS3 helicase-ellagic acid complex possesses greater stability than the other two complexes such as NS3 helicase-hypericin and NS3 helicase-pentagalloylglucose. The ADMET property prediction of these compounds resulted in nontoxicity and noncarcinogenicity.
Emergence of antibiotic-resistant Mycobacterium tuberculosis (M. tuberculosis) restricts the availability of drugs for the treatment of tuberculosis, which leads to the increased morbidity and mortality of the disease worldwide. There are many intrinsic and extrinsic factors that have been reported for the resistance mechanism. To overcome such mechanisms, chemically synthesized benzaldehyde thiosemicarbazone derivatives were screened against M. tuberculosis to find potential inhibitor for tuberculosis. Such filtering process resulted in compound 13, compound 21, and compound 20 as the best binding energy compounds against DNA gyrase B, an important protein in the replication process. The ADMET prediction has shown the oral bioavailability of the novel compounds.
In our current study, we demonstrate that lanthanum and yttrium ortho ferrites can be synthesized using a combustion process called self-propagating, high-temperature synthesis (SHS) using lanthanum(III) oxide and yttrium(III)oxide, chromium oxide, Iron metal, and potassium perchlorate as raw materials. Synthesized lanthanide and yttrium orthoferrites were characterized by X-ray diffraction, scanning electron microscopy, energy-dispersive X-ray spectroscopy, and thermogravimetric differential scanning calorimetry techniques. The results show that the synthesized orthoferrites are of high quality with particle sizes less than 100 nm and showing less agglomeration. Synthesized lanthanum and yttrium orthoferrites exhibited electrical conductivities around 50 kHz for different temperatures ranging from 35 to 500°C. The rise in conductivity is found to be linear with an increase in temperature. Herein, our work paves way for low-cost, large-scale production of lanthanide orthoferrites without the need for reaction solvents, which greatly opens up the scope for combustion-based synthesis approaches.
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