In-silico approach to designing effective antiviral drugs against SARS-CoV-2 and SARS-CoV-1 from reported phytochemicals: a quality improvement study.

Computer-aided drug design by molecular docking, statistical analysis like multiple linear regression (MLR), principal component analysis (PCA), and molecular dynamics studies can emerge as an efficient approach to designing promising core scaffolds for coronavirus medication. The main protease [3-chymotrypsin-like protease (3CLpro)] of severe acute respiratory syndrome coronavirus (SARS-CoV)-1 and SARS-CoV-2 is one of the critical targets for designing and developing broad-spectrum antiviral therapeutic drugs. The main objective of this study was to investigate potential phytochemicals against SARS-CoV-1 and SARS-CoV-2 to ensure effective natural product-induced therapy. In this evaluation, we have selected 40 reported phytochemicals to design efficient core scaffolds that can act as potent inhibitors against the main proteases of SARS-CoV-2 and SARS-CoV-1. We categorized the selected phytochemicals into a more bioavailable and less bioavailable set, considering phytochemical drug likeliness properties. All the selected phytochemicals vigorously interacted with the catalytic dyads His41 and Cys145. Statistical analysis by MLR confirmed their contribution to structural features on binding affinities and PCA analysis for structural activity relationships for their structural pattern recognition to determine the core scaffold inhibitors. We confirmed that 4'-Hydroxyisolonchocarpin and BrussochalconeA were safe and exhibited excellent pharmacological properties. Because 4'-Hydroxyisolonchocarpin and BrussochalconeA are flavonoid derivatives, they exhibit the chalcone's ring. The presence of the reactive α,ß-unsaturated system in the chalcone's rings showed different potential pharmacokinetics with an insignificant toxicological profile. Our comprehensive computational and statistical analysis reveals that these selected phytochemicals (4'-Hydroxyisolonchocarpin, BrussochalconeA) can be used to design potential broad antiviral inhibitors against SARS-CoV-2 and SARS-CoV-1.

Review on carbonaceous materials and metal composites in deformable electrodes for flexible lithium-ion batteries.

With the rapid propagation of flexible electronic devices, flexible lithium-ion batteries (FLIBs) are emerging as the most promising energy supplier among all of the energy storage devices owing to their high energy and power densities with good cycling stability. As a key component of FLIBs, to date, researchers have tried to develop newly designed high-performance electrochemically and mechanically stable pliable electrodes. To synthesize better quality flexible electrodes, based on high conductivity and mechanical strength of carbonaceous materials and metals, several research studies have been conducted. Despite both materials-based electrodes demonstrating excellent electrochemical and mechanical performances in the laboratory experimental process, they cannot meet the expected demands of stable flexible electrodes with high energy density. After all, various significant issues associated with them need to be overcome, for instance, poor electrochemical performance, the rapid decay of the electrode architecture during deformation, and complicated as well as costly production processes thus limiting their expansive applications. Herein, the recent progression in the exploration of carbonaceous materials and metals based flexible electrode materials are summarized and discussed, with special focus on determining their relative electrochemical performance and structural stability based on recent advancement. Major factors for the future advancement of FLIBs in this field are also discussed.

Electrocatalytic and structural properties and computational calculation of PAN-EC-PC-TPAI-I2 gel polymer electrolytes for dye sensitized solar cell application.

In this study, gel polymer electrolytes (GPEs) were prepared using polyacrylonitrile (PAN) polymer, ethylene carbonate (EC), propylene carbonate (PC) plasticizers and different compositions of tetrapropylammonium iodide (TPAI) salt. Linear sweep voltammetry (LSV) and electrochemical impedance spectroscopy (EIS) measurements were done using non-blocking Pt-electrode symmetric cells. The limiting current (J lim), apparent diffusion coefficient of triiodide ions and exchange current were found to be 12.76 mA cm-2, 23.41 × 10-7 cm2 s-1 and 11.22-14.24 mA cm-2, respectively, for the GPE containing 30% TPAI. These values are the highest among the GPEs with different TPAI contents. To determine the ionic conductivity, the EIS technique was employed with blocking electrodes. The GPE containing 30% TPAI exhibited the lowest bulk impedance, R b (22 Ω), highest ionic conductivity (3.62 × 10-3 S cm-1) and lowest activation energy. Fourier transform infrared (FTIR) spectroscopy and X-ray diffraction (XRD) techniques were utilized for structural characterization. Functional group interactions among PAN, EC, PC and TPAI were studied in the FTIR spectra of the GPEs. An up-shift of the XRD peak indicates the polymer-salt interaction and possible complexation of the cation (TPA+ ion) with the lone pair of electrons containing site -C[triple bond, length as m-dash]N at the N atom in the host polymer matrix. On the other hand, computational study shows that TPAI-PAN based GPE possesses the lowest frontier orbital bandgap, which coincided with the enhanced electrochemical and electrocatalytic performance of GPE. The dye-sensitized solar cell (DSSC) fabricated with these GPEs showed that the J SC (19.75 mA cm-2) and V OC (553.8 mV) were the highest among the GPEs and hence the highest efficiency, η (4.76%), was obtained for the same electrolytes.