Development of azithromycin–Pd mono nanocomposite: Synthesis, physicochemical, characterization and TD-DFT calculations

Mohamed, Nora S.; Ahmed, Mahmoud M.; Wahman, Asmaa Y.; Hassan, Refat M.; Al‐Hossainy, Ahmed F.

doi:10.1016/j.molstruc.2022.133126

Cited by 26 publications

(8 citation statements)

References 55 publications

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“…The peak 2580 cm −1 represents S-H stretching and other modes at 2824, 3043 and 3172 cm −1 are due to O-H stretching (of carboxylic acid).Also the observed peaks observed in this composite are slightly shifted to that seen in case of pristine MnO 2 and PANI. 30,31 This observation clear indicates that an interaction between metal oxide and polymer is going on in the composite format. 32 These findings are further supported by its XRD data.…”

Section: Resultsmentioning

confidence: 80%

Performance of a PANI/MnO₂ Nanocomposite-Based Supercapacitor/Diode Under DC Magnetic Field and Visible and Ultraviolet Photon Irradiation

Rather¹,

Farooq²,

Ahmad³

2023

ECS J. Solid State Sci. Technol.

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Polyaniline/Manganese dioxide (PANI/MnO2) nanocomposite has been successfully prepared by in situ polymerization method. The X-ray Diffraction (XRD) data confirm the formation of PANI/MnO2 nanocomposites. Fourier Transform Infrared (FT-IR) spectroscopy confirms the vibrationsdominant by metal oxide and polymer in the complex format. The Scanning Electron Microscope (SEM) shows that these nanocomposites exhibits nano rods like morphologies. The optical properties were studied by UV–visible Spectroscopy and the optical band gaps were estimated to be around 1.62 eV. Also this composite follow indirect allowed transition. Cyclic Voltammetry (CV) of this composites were also studied, and from this data the specific capacitance (Cp), energy density (Ed), power density (Pd) and charge retention were also calculated. Additionally, from CV data, the energy levels such as the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) were also determined. A supercapacitor of this understudy material was designed and it’s charging and discharging under different conditions (like under the exposure of different wavelengths of light and various intensities of static magnetic fields)were also studied and explained. The preliminary designed supercapacitor shows good charge retention capacity. The specific capacitance of this capacitor remainsaround 463 Fg−1 at 200 cycles. Besides this, a planner diode of this composite was also fabricated and this diode was tested for current-voltage (IV) characteristics under various conditions like under exposure to photons of various wavelengths and in presence of different static magnetic fields.The various parameters related with this diode were analyzed and studied. The dielectric studies of this material were studied. The current materials could be explored as a good candidate for modern energy storage and optoelectronics applications.

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Section: Resultsmentioning

confidence: 80%

Performance of a PANI/MnO₂ Nanocomposite-Based Supercapacitor/Diode Under DC Magnetic Field and Visible and Ultraviolet Photon Irradiation

Rather¹,

Farooq²,

Ahmad³

2023

ECS J. Solid State Sci. Technol.

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“…These energy terms are based on the all-atom vacuum force field with added functions to account for solvation free energy, desolvation energy and entropic contribution. It was shown that after each random step, full local minimization greatly improves the efficiency of the procedure (Abd El-Aal et al 2022;Al-Hossainy et al 2021;Ibrahim et al 2020;Mohamed et al 2022;Zwawi et al 2021). The ICM program relies on global optimization of the entire flexible ligand in the receptor field and combines large-scale random moves of several types with gradient local minimization and a search history mechanism (Arthur et al 2018).…”

Section: Preparation Of Receptormentioning

confidence: 99%

Computational drug design of novel COVID-19 inhibitor

et al. 2022

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Background In 2003, the first case of severe acute respiratory syndrome coronavirus (SARS-CoV) was recorded. Coronaviruses (CoVs) have caused a major outbreak of human fatal pneumonia. Currently, there is no specific drug or treatment for diseases caused by SARS CoV 2. Computational approach that adopts dynamic models is widely accepted as indispensable tool in drug design but yet to be exploited in covid-19 in Zaria, Nigeria. In this study, steps were taken to advance on the successful achievements in the field of covid-19 drug, with the aid of in silico drug design technique, to create novel inhibitor drug candidates with better activity. In this study, one thousand human immunodeficiency virus (HIV1) antiviral chemical compounds from www.bindingBD.org were docked on the SARS CoV 2 main protease protein data bank identification number 6XBH (PDB ID: 6XBH) and the molecular docking score were ranked in order to identify the compounds with the highest inhibitory effects, and easy selection for future studies. Results The docking studies showed some interesting results. Inhibitors with Index numbers 331, 741, and 819 had the highest binding affinity. Similarly, inhibitors with Index number 441, 847, and 46 had the lowest hydrogen bond energy. Inhibitor with index number 331 was reported with the lowest value (− 48.38kCal/mol). Five new compounds were designed from the selected six (6) compounds with the best binding score giving a total of thirty (30) novel compounds. The low binding energy of inhibitor with index no. 847b is unique, as most of the interaction energies are of H-bond type with amino acids (Thr26, Gly143, Ser144, Cys145, Glu166, Gln189, Hie164, Met49, Thr26, Thr25, Thr190, Asn142, Met165) resulting in an overall negative value (−16.31 kCal/mol) making it the best of all the newly designed inhibitors. Conclusions The novel inhibitor is 2-(2-(5-amino-2-((((3-aminobenzyl)oxy)carbonyl)amino)-5-oxopentanamido)-4-(2-(tert-butyl)-4-oxo-4-(pentan-3-ylamino) butanamido)-3-hydroxybutyl) benzoic acid. The improvement it has over the parent inhibitor is from the primary amine group attached to meta position of first benzene ring and the carboxyl group attached to the ortho position of the second benzene ring. The molecular dynamics studies also show that the novel inhibitor remains stable after the study. This result makes it a better drug candidate against SARS CoV 2 main protease when compared with the co-crystallized inhibitor or any of the 1000 docked inhibitors.

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“…Its spectrum of action, acid stability, oral bioavailability, and pharmacokinetics is better than that of erythromycin. Because of its potency against germs, prolonged half-life, high tissue permeability, and few side effects, Az is one of the most frequently given antibiotics worldwide. , …”

Section: Introductionmentioning

confidence: 99%

“…Because of its potency against germs, prolonged half-life, high tissue permeability, and few side effects, Az is one of the most frequently given antibiotics worldwide. 30,31 The current work reviews contemporary time-dependent density functional theory (TD-DFT) applications (DMol 3 and CASTEP methodologies) for studying (antibiotic + dye) blend matrix structures, copolymer phase stability, and nanocomposite compounds. 32 This comprehensive energy-based technique has received less attention for its application in the estimation and study of spectroscopic characteristics.…”

Section: Introductionmentioning

confidence: 99%

“…In vitro Az is slightly less effective than erythromycin against Gram-positive bacteria. However, Az’s therapeutic usefulness has been demonstrated in the treatment of infections of the lower and upper respiratory tract, skin, and soft tissues. , Az is a macrolide oral azalide. It is made from erythromycin, but a methyl-substituted nitrogen atom is added to the lactone ring (The United States Pharmacopeia).…”

Section: Introductionmentioning

confidence: 99%

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Removal of Toxic Basic Fuchsin Dye from Liquids by Antibiotic Azithromycin Using Adsorption, TD-DFT Calculations, Kinetic, and Equilibrium Studies

Mohamed

Hassan

Ahmed

et al. 2023

Ind. Eng. Chem. Res.

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This work aims to study the removal of new fuchsin dye (NFD) using azithromycin (Az) by a spectrophotometric technique at two different wavelengths (547 and 286 nm), which formed the blend [Az+NFD]. Afterward, the [Az]TF, [NFD]TF, and nanoblend [Az+NFD]NB thin films were fabricated using the spin-coating technique. The models of Langmuir and Freundlich isotherms were applied to examine the experimental data of adsorption equilibrium and activation parameters. At 547 and 286 nm, the sorption capacity (q m) was determined to be 0.0095 and 0.01 mg g–1, correspondingly. The kinetic data showed that the reaction was fitted with a first-order reaction and the maximum adsorption capacity of Az at 547 nm was 0.0198 mg g–1 at 313 and 323 K, whereas at 286 nm, it was 0.0071 mg g–1 at 303 K. The thermodynamic parameters (ΔH°, ΔS°, and ΔG°) were calculated, and the experimental results showing negative values of ΔH° at 547 and 286 nm (−33.67 and −11.22 kJ mol–1, respectively) indicate the adsorption of NFD using Az is an exothermic reaction. The negative values of ΔG° at 547 and 286 nm (−19.67 and −13.01 kJ mol–1, respectively) indicate a spontaneous reaction. The calculated time-dependent density functional theory (TD-DFT) spectra matched the measured IR spectra precisely and corroborated the molecular structure of the tested materials. The experimental values and TD-DFT/CASTEP predictions for these properties are in great agreement. The optical (TD-DFT/CASTEP) characteristics of the [Az]Iso, [NFD]Iso, and [Az+NFD]NB gaseous phases are in close agreement with the experimental results. The greatest absorption bands for [Az]TF, [NFD]TF, and [Az+NFD]NB correspond to the π → π* electronic transition at 268, 547, and 625 nm, respectively, and the Gaussian program corresponds well with the experimental analysis for synthetic IR and molecular electrostatic potential. Optical illumination studies suggest that the nanoblend device films investigated may be employed in solar cell applications. The quantity of dye removed by Az decreases with an increase in the contact time and optimum adsorption was achieved in 4 min at 547 nm, whereas it increases with time at 286 nm and an optimum adsorption capacity was achieved in 6 min. The isolated molecule of [Az+NFD]Iso has a band gap of 2.415 eV, as determined by TD-DFT/DMol3. Thin films of thickness 100 ± 3 nm of [Az]TF, [NFD]TF, and [Az+NFD]NB via a spin-coating technique at room temperature were fabricated.

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Development of azithromycin–Pd mono nanocomposite: Synthesis, physicochemical, characterization and TD-DFT calculations

Cited by 26 publications

References 55 publications

Performance of a PANI/MnO₂ Nanocomposite-Based Supercapacitor/Diode Under DC Magnetic Field and Visible and Ultraviolet Photon Irradiation

Performance of a PANI/MnO₂ Nanocomposite-Based Supercapacitor/Diode Under DC Magnetic Field and Visible and Ultraviolet Photon Irradiation

Computational drug design of novel COVID-19 inhibitor

Removal of Toxic Basic Fuchsin Dye from Liquids by Antibiotic Azithromycin Using Adsorption, TD-DFT Calculations, Kinetic, and Equilibrium Studies

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Development of azithromycin–Pd mono nanocomposite: Synthesis, physicochemical, characterization and TD-DFT calculations

Cited by 26 publications

References 55 publications

Performance of a PANI/MnO2 Nanocomposite-Based Supercapacitor/Diode Under DC Magnetic Field and Visible and Ultraviolet Photon Irradiation

Performance of a PANI/MnO2 Nanocomposite-Based Supercapacitor/Diode Under DC Magnetic Field and Visible and Ultraviolet Photon Irradiation

Computational drug design of novel COVID-19 inhibitor

Removal of Toxic Basic Fuchsin Dye from Liquids by Antibiotic Azithromycin Using Adsorption, TD-DFT Calculations, Kinetic, and Equilibrium Studies

Contact Info

Product

Resources

About

Performance of a PANI/MnO₂ Nanocomposite-Based Supercapacitor/Diode Under DC Magnetic Field and Visible and Ultraviolet Photon Irradiation

Performance of a PANI/MnO₂ Nanocomposite-Based Supercapacitor/Diode Under DC Magnetic Field and Visible and Ultraviolet Photon Irradiation