Docking of COVID-19 main protease and TD-DFT/DMOl3 simulated method, synthesis, and characterization with hybrid nanocomposite thin films and its applications
“…The Urbach energy was calculated using the following equation 66 , 69 : where, E U was calculated from the reciprocals of the slopes of the linear region of the plot between Ln α and hυ as shown in Fig. 10 .…”
Borate antimony glass doped with vanadium oxide V2O5 encoded into a [BSV glass system] was prepared with the traditional melt quenching technique. The Nickel ferrite [NiFe2O4] was prepared using Flash auto-combustion and mixed at a fixed ratio of 0.05 gm into the glass matrix to form a BSV- composite glass system [BSV / NiFe2O4], which was also prepared using the traditional melt quenching technique. The X-Ray diffraction pattern was used to characterize the glass samples and indicated their amorphous structure, with different structure phases for different levels of V2O5 content. Ranging from 200 to 1100 nm, UV–Vis spectroscopy was used to study the optical properties of the samples. The glass was found to absorb electromagnetic waves with wavelengths lower than 500 nm, while the energy gap decreased from 2.46 eV for 0.1 mol% V2O5 to 2.39 eV for 0.5 wt% V2O5. The Urbach energy also had the same behavior, and decreasing from 0.226 to 0.217 eV. On the other hand, the refractive index increased when V2O5 was added. The thermal characteristics of a [BSV / NiFe2O4] system, such as, glass transition temperature $${T}_{G}$$
T
G
, onset temperature $${T}_{X}$$
T
X
, crystallization temperature $${T}_{C}$$
T
C
and melting temperature $${T}_{m},$$
T
m
,
were studied using a Differential Scanning Calorimeter. Using continuous and pulsed laser radiation, a [BSV-0.1 V2O5 / NiFe2O4] sample was exposed to laser irradiation to observe its effect on the optical features of the glass. Laser irradiation significantly changed the absorbance spectrum, while the energy gap decreased as time increased. The pulsed laser was found to have a more power-full and uniform effect compared to continuous laser. Time-dependent density function theory was used to optimize the geometrical structure of the glass and study the effect of the formation of 4- coordinate boron atoms on its properties.
“…The Urbach energy was calculated using the following equation 66 , 69 : where, E U was calculated from the reciprocals of the slopes of the linear region of the plot between Ln α and hυ as shown in Fig. 10 .…”
Borate antimony glass doped with vanadium oxide V2O5 encoded into a [BSV glass system] was prepared with the traditional melt quenching technique. The Nickel ferrite [NiFe2O4] was prepared using Flash auto-combustion and mixed at a fixed ratio of 0.05 gm into the glass matrix to form a BSV- composite glass system [BSV / NiFe2O4], which was also prepared using the traditional melt quenching technique. The X-Ray diffraction pattern was used to characterize the glass samples and indicated their amorphous structure, with different structure phases for different levels of V2O5 content. Ranging from 200 to 1100 nm, UV–Vis spectroscopy was used to study the optical properties of the samples. The glass was found to absorb electromagnetic waves with wavelengths lower than 500 nm, while the energy gap decreased from 2.46 eV for 0.1 mol% V2O5 to 2.39 eV for 0.5 wt% V2O5. The Urbach energy also had the same behavior, and decreasing from 0.226 to 0.217 eV. On the other hand, the refractive index increased when V2O5 was added. The thermal characteristics of a [BSV / NiFe2O4] system, such as, glass transition temperature $${T}_{G}$$
T
G
, onset temperature $${T}_{X}$$
T
X
, crystallization temperature $${T}_{C}$$
T
C
and melting temperature $${T}_{m},$$
T
m
,
were studied using a Differential Scanning Calorimeter. Using continuous and pulsed laser radiation, a [BSV-0.1 V2O5 / NiFe2O4] sample was exposed to laser irradiation to observe its effect on the optical features of the glass. Laser irradiation significantly changed the absorbance spectrum, while the energy gap decreased as time increased. The pulsed laser was found to have a more power-full and uniform effect compared to continuous laser. Time-dependent density function theory was used to optimize the geometrical structure of the glass and study the effect of the formation of 4- coordinate boron atoms on its properties.
“…7 a–f, only a change in the absorption intensity for the absorption band in the UV region and a small shift to the edge wavelength λ edge were observed. The values of the λ edge and direct optical energy gaps were calculated using Tauc plots and the Mott-Davis model 69 , 70 are listed in Table 2 . Figure 7 UV/vis absorption spectra of ZnO doped borate glasses before and after 30 min of laser irradiation.…”
Borate glasses (BG) doped with different amounts of ZnO (0–0.6 mol%) were formed by the traditional melt quenching technique. The different glasses so made were characterized using different characterization techniques such as X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), scanning electron microscope (SEM), and UV–Vis absorption optical properties. The XRD patterns showed an amorphous structure with one broad peak at 2θ = 29°, while the phonons bands were studied in terms of the FTIR bands. Optical properties of the glasses were studied using UV–Vis absorption spectra in the range 190–1100 nm, in which the prominent band lies at about 261.5 nm of peak position, from which the bandgab (Eg) was calculated from its edge using Tauc’s plot, with Eg ~ 3.5 eV. The laser irradiation showed no significant changes in the absorption bands, despite a significant change observed in the amorphous behavior in the XRD pattern. The cell viability was performed for two samples of the BG and 0.6 mol% ZnO doped using 3-(4,5-dimethyl-2-thiazolyl)-2,5-diphenyl-2H-tetrazolium bromide (MTT) assay method. The result showed better cell viability and low toxicity. So, ZnO doped BG can be used in various biomedical applications.
“…The electron density and electrostatic potential studies provided evidence in favor of the electron transfer possibilities. The physical–chemical properties of polyimines p1 and p2 in the gaseous phase were compared using the electron density and electrostatic potential 60 – 62 . With the use of TD-DFT and TD-DFT/Gaussian ideas, electron systems of the gaseous phases of polyimine p1 and p2 may be computed based on the electron density (Fig.…”
The condensation of pyrrole-2,5-dicarbaldehyde (1) with 5-(2-amino-4-phenylthiazol-5-yl)-4-phenylthiazol-2-amine (2) and/or 5-(4-Amino-phenyl)-4-phenylthiazol-2-amine (3) gave new poly(Z)-N-((5-(iminomethyl)-1H-pyrrol-2-yl)methylene)-5-(2-((E)-(5-(iminomethyl)-I-pyrrol-2-yl)methyleneamino)-4-phenylthiazol-5-yl)-4-phenylthiaol-2-amine (P1) and/or poly(E)-N-((5-(iminomethyl)-1H-pyrrol-2-yl)methylene)-5-(4-((E)-(5-(iminomethyl)-1H-pyrrol-2-yl)methyleneamino)phenyl)-4-phenylthiaol-2-amine (P2) as a novel conjugated polymer by microwave irradiation and traditional heating.. It is evident that the microwave irradiation technique quickly raised the molecular weight of polyimines. In addition to quantifying the molecular weight of the resultant polyimines. All the polyimines were characterized using FTIR, XRD, H1NMR, TGA, and DSC. The optical characteristics of polyimine derivatives were investigated using a UV–Vis spectrophotometer. The absorption spectra showed a main absorption band around 372 nm for polyimine (P1) and 381 nm for polyimine (P2). The optical energy was calculated and found to be 2.49 and 2.68 eV. The photoluminescence of the polyimine derivatives was measured and analyzed by spectrofluorometer and Laser photoluminescence experiment and the emission color was studied using CIE graphs. The fluorescence spectra showed an emission peak at 548 nm for polyimine (P1) with yellow green color in CIE graph, while for polyimine (P2) the emission band was located at 440.5 nm with blue color in CIE graph. Photoluminescence quantum yield PLQY was measured for the polyimine P1 and P2 in both liquid and Solid states and indicated the AIE behavior of the polyimines. TD-DFT simulations were applied to the polyimine derivatives where the structures were geometrically optimized and the spectroscopic characterizations were evaluated.
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