Targeting non-structural proteins and 3CLpro in SARS-CoV-2 virus using phytochemicals from medicinal plants - In-silico approach

In the present study, the main protease 3CL^pro and non-structural protein (NSP-12 with co-factors 7 and 8) trimer complex are used to study the protein-drug interactions with the phytochemicals from Ocimum Sanctum, Tinospora Cordifolia, Glycyrrhiza Glabra, and Azadirachta Indica. Which can give insight to be used as potent antiviral drugs against SARS-CoV-2. Twenty phytochemicals, five from each plant species, known for their wide range of biological activities were chosen from the literature. The in-silico study was carried out using virtual screening tools and the top five, which showed the least binding energies, were selected. Molecular docking tools revealed that gedunin and epoxy azadiradione proved to be excellent inhibitors for 3CL^pro and so did Tinosporide for non-structural-protein complex. Further, the best-hit phytochemicals with respect to structure similarities with FDA drugs and investigatory drugs, were considered for comparative study. Molecular docking was done to check the drug-protein interactions and to check the inhibitory responses of these drugs against the viral protein. The analyses showed that the phytochemicals had similar responses on the protein complex but with exceptionally higher inhibitory responses hence which may be taken for further clinical study.     

Natural dye-based photoelectrode for improvement of solar cell performance

In the present paper, photovoltaic studies of dye-sensitized solar cells (DSSCs) based on betacyanin/TiO₂ and betacyanin/WO₃–TiO₂ have been done. The cell performances were compared through I–V curves and wavelength dependant photocurrent measurements for the two new types of DSSCs. The TiO₂-coated DSSC showed the photovoltage and photocurrent of 300 mV and 4.96 mA/cm², whereas the cell employing WO₃–TiO₂ photoelectrode showed the values 435 mV and 9.86 mA/cm², respectively. The conversion efficiency of TiO₂ based dye-sensitized solar cell was found to be 0.69 %, while WO₃–TiO₂-based cell exhibited a higher conversion efficiency of 2.2 %. The better performance of the WO₃–TiO₂ dye-sensitized solar cell photoelectrode is thought to be due to an inherent energy barrier at the electrode/electrolyte interface leading to the reduced recombination of photoinduced electrons.     

Electrophoretic migration of proteins in semidilute polymer solutions

We present a systematic study of the electrophoretic migration of 10-200 kDa protein fragments in dilute-polymer solutions using microfluidic chips. The electrophoretic mobility and dispersion of protein samples were measured in a series of monodisperse polydimethylacrylamide (PDMA) polymers of different molecular masses (243, 443, and 764 kDa, polydispersivity index <2) of varying concentration. The polymer solutions were characterized using rheometry. Prior to loading onto the microchip, the polymer solution was mixed with known concentrations of SDS (SDS) surfactant and a staining dye. SDS-denatured protein samples were electrokinetically injected, separated, and detected in the microchip using electric fields ranging from 100 to 300 V/cm. Our results show that the electrophoretic mobility of protein fragments decreases exponentially with the concentration c of the polymer solution. The mobility was found to decrease logarithmically with the molecular weight of the protein fragment. In addition, the mobility was found to be independent of the electric field in the separation channel. The dispersion is relatively independent of polymer concentration and it first increases with protein size and then decreases with a maximum at about 45 kDa. The resolution power of the device decreases with concentration of the PDMA solution but it is always better than 10% of the protein size. The protein migration does not seem to correspond to the Ogston or the reptation models. A semiempirical expression for mobility given by van Winkle fits the data very well.     

The development of platinum-rhodium alloy coatings on SS304 using a pulse/direct electrodeposition technique and their application to antibacterial activity

The current research focused on the development of Platinum–Rhodium alloy coating (Pt– Rh) on SS304 and its applications in antibacterial studies. Electrodeposition is considered to be one of the most suitable methods because it enhances the therapeutic effects of noble metals (Pt–Rh alloy). The electrodeposited coating is an economical and time-saving alternative to existing coating methods. The newly developed Pt–Rh coating was investigated using a scanning electron microscope (SEM) and an atomic force microscope (AFM). Using the agar Petri plate and broth culture method, the antibacterial effect of the platinum-rhodium alloy was investigated against Gram-negative Escherichia coli and Gram-positive bacteria such as Staphylococcus saprophytes, Bacillus Subtilis, and Enterococcus faecalis. The Pt–Rh alloy coated samples obtained by Direct current (DC) and Pulse coating (PC 50% and PC 75%) were examined for antibacterial study. The PC 75% Pt–Rh alloy coating exhibits significant antibacterial activity, demonstrating a maximum zone of inhibition while leaving the rest of the coated samples by DC and PC 50% duty cycles. The study also found that when the concentration of Pt–Rh solution rises from 5 μL to 15 μL, so does the antibacterial activity. The findings of the study showed that electrodeposited platinum-rhodium alloy metal ions may be handy bacteriostatic in the coming years.     

Rotational dynamics of propylene inside Na-Y zeolite cages

We report here the quasielastic neutron scattering (QENS) studies on the dynamics of propylene inside Na-Y zeolite using triple axis spectrometer (TAS) at Dhruva reactor, Trombay. Molecular dynamics (MD) simulations performed on the system had shown that the rotational motion involves energy larger than that involved in the translational motion. Therefore, rotational motion was not observed in our earlier QENS studies on propylene adsorbed Na-Y zeolite using a higher resolution spectrometer at Dhruva. Analysis of the TAS spectra revealed that the quasielastic broadening observed in propylene-loaded zeolite spectra is due to the rotational motion of the propylene molecules. This is consistent with our simulation result. Further, the rotational motion is found to be isotropic. The rotational diffusion coefficient has been obtained.      

Optoelectronic properties of benzotrithiophene isomers: A density functional theory study

Benzotrithiophene (BTT) isomers were investigated using density functional theory (DFT) and time‐dependent DFT (TD‐DFT) with the aim to explore their structures, linear optical properties, vertical and adiabatic ionization potentials (IP_v and IP_a), electron affinities (EA_v and EA_a), and reorganization energies (λ). The computed bond lengths and bond angles at the B3LYP/6–311+G (d, p) level of theory are in good agreement with experimental crystal structures of the known BTTs. These molecules are planar with zero dihedral angle, making them an ideal backbone for high charge mobility. The UV–visible spectra of BTT isomers are in the range 280–360 nm. All BTT isomers have low hole/electron reorganization energies, which is the main characteristic of good hole/electron transporting materials, and these isomers in turn have potential applications in the field of organic materials.     

Using filament stretching rheometry to predict strand formation and “processability” in adhesives and other non-Newtonian fluids

The spinning of polymeric fibers, the processing of numerous foodstuffs and the peel and tack characteristics of adhesives are all associated with the formation, stability and, ultimately, the longevity of thin fluid `strands'. This tendency to form strands is usually described in terms of the tackiness of the fluid or by heuristic concepts such as `stringiness' (Lakrout et al. J Adhesion 1999). The dynamics of such processes are complicated due to spatially and temporally non-homogeneous growth of extensional stresses, the action of capillary forces and the evaporation of volatile solvents. We describe the development and application of a simple instrument referred to as a microfilament rheometer (MFR) that can be used to readily differentiate between the dynamical response of different pressure-sensitive adhesive fluid formulations. The device relies on a quantitative observation of the rate of extensional thinning or `necking' of a thin viscous or viscoelastic fluid filament in which the solvent is free to evaporate across the free surface. This high-resolution measurement of the radial profile provides a direct indication of the ultimate time to break up of the fluid filament. This critical time is a sensitive function of the rheological properties of the fluid and the mass transfer characteristics of the solvent, and can be conveniently reported in terms of a new dimensionless quantity we refer to as a processability parameter P. We demonstrate the usefulness of this technique by presenting our results in the form of a case study in which we measure the visco-elasto-capillary thinning of slender liquid filaments for a number of different commercial polymer/solvent formulations and relate this to the reported processing performance of the materials. We also compare the MFR observations with the prediction of a simple 1D theory derived from the governing equations that model the capillary thinning of an adhesive filament. Received: 22 December 1999/Accepted: 4 January 2000     

Adsorption of water on JSC‐1A (simulated moon dust samples)—a surface science study

JSC‐1a (a simulated lunar dust sample) supported on a silica wafer (SiO₂/Si(111)) has been characterized by scanning electron microscopy (SEM), energy dispersive x‐ray (EDX) spectroscopy, and Auger electron spectroscopy (AES). The adsorption kinetics of water has been studied primarily by thermal desorption spectroscopy (TDS) and in addition by collecting isothermal adsorption transients. Blind experiments on the silica support have been performed as well. JSC‐1a consists mostly of aluminosilicate glass and other minerals containing Fe, Na, Ca, and Mg, as characterized in detail in prior studies, for example, at NASA. The particle sizes span the range from a few micrometers up to 100 µm. At small exposures, H₂O TDS is characterized by broad (100–450) K structures; at large exposures, distinct TDS peaks emerge, which are assigned to amorphous solid water (ASW) (145 K) and crystalline ice (CI) (165 K). Water dissociates on JSC‐1a at small exposures but not on the bare silica support. Coadsorption TDS data (alkane–water mixtures) indicate that rather porous condensed ice layers form at large exposures, with the mineral particles acting most likely as nucleation sites. At thermal impact energies, the initial adsorption probability amounts to 0.92 ± 0.05. It is evident that the drop‐and‐dry technique, developed in studies about nanoparticles/tubes, can be extended to obtain samples for surface science studies based on powders consisting of particles with rather large diameters. Copyright © 2008 John Wiley & Sons, Ltd.