Mechanistic vision on polypropylene microplastics degradation by solar radiation using TiO2 nanoparticle as photocatalyst.

Microplastics are emerging contaminants owing to their occurrence and distribution in everywhere the ecosystem and leading to major environmental problems. Management methods are more suitable for larger-sized plastics. Here, the current study elucidates that, TiO2 photocatalyst under sunlight irradiation actively mitigates polypropylene microplastics (pH 3, 50 h) in an aqueous medium. End of post-photocatalytic experiments, the weight loss percentage of microplastics was 50.5 ± 0.5%. Fourier transforms infrared (FTIR) and nuclear magnetic resonance spectroscopy (1H NMR) spectroscopy results revealed the formation of peroxide and hydroperoxide ions, carbonyl, keto and ester groups at the end of the post-degradation process. Ultraviolet-Visible Diffuse Reflectance spectroscopic (UV - DRS) results showed variation in the optical absorbance of polypropylene microplastics peak values at 219 and 253 nm. Increased the weight percentage of oxygen level due to the oxidation of functional groups and decreased the weight percentage of carbon content in electron dispersive spectroscopy (EDS), probably owing to breakdown of long-chain polypropylene microplastics. In addition, scanning electron microscopy (SEM) microscopic analysis showed the surface having holes, cavities, and cracks on irritated polypropylene microplastics. The overall study and their mechanistic pathway strongly confirmed the formation of reactive oxygen species (ROS) with help of the movement of electrons by photocatalyst under solar irradiation which aids the degradation of polypropylene microplastics.

Tenofovir antiviral drug solubility enhancement with ß-cyclodextrin inclusion complex and in silico study of potential inhibitor against SARS-CoV-2 main protease (Mpro).

Tenofovir (TFR) is an antiviral drug commonly used to fight against viral diseases infection due to its good potency and high genetic barrier to drug resistance. In physiological conditions, TFR is less water soluble, more unstable, and less permeable, limiting its effective therapeutic applications. In addition to their use in treating the Coronavirus disease 2019 (COVID-19), cyclodextrins (CDs) are also being used as a molecule to develop therapies for other diseases due to its enhance solubility and stability. This study is designed to synthesize and characterization of ß-CD:TFR inclusion complex and its interaction against SARS-CoV-2 (MPro) protein (PDB ID;7cam). Several techniques were used to characterize the prepared ß-CD:TFR inclusion complex, including UV-Visible, FT-IR, XRD, SEM, TGA, and DSC, which provided appropriate evidence to confirm the formation. A 1:1 stoichiometry was determined for ß-CD:TFR inclusion complex in aqueous medium from UV-Visible absorption spectra by using the Benesi-Hildebrand method. Phase solubility studies proposed that ß-CD enhanced the excellent solubility of TFR and the stability constant was obtained at 863 ± 32 M-1. Moreover, the molecular docking confirmed the experimental results demonstrated the most desirable mode of TFR encapsulated into the ß-CD nanocavity via hydrophobic interactions and possible hydrogen bonds. Moreover, TFR was validated in the ß-CD:TFR inclusion complex as potential inhibitors against SARS-CoV-2 main protease (Mpro) receptors by using in silico methods. The enhanced solubility, stability, and antiviral activity against SARS-CoV-2 (MPro) suggest that ß-CD:TFR inclusion complexes can be further used as feasible water-insoluble antiviral drug carriers in viral disease infection.

Biochemical, Genotoxic and Histological Implications of Polypropylene Microplastics on Freshwater Fish Oreochromis mossambicus: An Aquatic Eco-Toxicological Assessment.

In recent years, polypropylene microplastic has persisted in freshwater ecosystems and biota, forming ever-growing threats. This research aimed to prepare polypropylene microplastics and evaluate their toxicity to the filter feeder Oreochromis mossambicus. In this research, fish were given a dietary supplement of polypropylene microplastics at 100, 500, and 1000 mg/kg for acute (96 h) and sub-acute (14 days) durations to assess toxic effects on liver tissues. FTIR results revealed the presence of polypropylene microplastic in their digestion matter. The ingestion of microplastics in O. mossambicus led to fluctuations in homeostasis, an upsurge in reactive oxygen species (ROS) levels, an alteration in antioxidant parameters, including superoxide dismutase (SOD), catalase (CAT), glutathione-S-transferase (GST), and glutathione peroxidase (GPx); a promotion in the oxidation of lipid molecules; and a denaturation in the neurotransmitter enzyme acetylcholinesterase (AChE). Our data indicated that sustained exposure to microplastics (14 days) produced a more severe threat than acute exposure (96 h). In addition, higher apoptosis, DNA damage (genotoxicity), and histological changes were found in the liver tissues of the sub-acute (14 days) microplastics-treated groups. This research indicated that the constant ingestion of polypropylene microplastics is detrimental to freshwater environments and leads to ecological threats.

SARS-CoV-2 main protease (3CLpro) interaction with acyclovir antiviral drug/methyl-ß-cyclodextrin complex: Physiochemical characterization and molecular docking.

During the current outbreak of the novel coronavirus disease 2019 (COVID-19), researchers have examined several antiviral drugs with the potential to inhibit the proliferation of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The antiviral drug acyclovir (AVR), which is used to treat COVID-19, in complex with methyl-ß-cyclodextrin (Mß-CD) was examined in the solution and solid phases. UV-visible and fluorescence spectroscopic analyses confirmed that the guest (AVR) was included inside the host (Mß-CD) cavity. A solid inclusion complex of AVR was prepared by co-precipitation, physical mixing, kneading, and bath sonication methods at a 1:1 ratio of Mß-CD:AVR. The prepared Mß-CD:AVR inclusion complex was characterized using Fourier transform infrared spectroscopy (FTIR), X-ray powder diffraction (XRD), thermogravimetric analysis (TGA), differential scanning calorimetry (DSC), and scanning electron microscopy (SEM) analysis. Phase solubility studies indicated the Mß-CD:AVR inclusion complex exhibited a higher stability constant and linear enhancement in AVR solubility with increasing Mß-CD concentrations. In silico analysis of the Mß-CD/AVR inclusion complex confirmed that AVR drugs show potential as inhibitors of SARS-CoV-2 3C-like protease (3CLpro) receptors. Results obtained using the PatchDock and FireDock servers indicated that the most favorable docking ligand was Mß-CD:AVR, which interacted with SARS-CoV-2 (3CLPro) protease inhibitors with high geometric shape complementarity scores (2522 and 5872) and atomic contact energy (-313.77 and -214.70 kcal mol-1). Our results suggest that the Mß-CD/AVR inclusion complex inhibits the main protease of SARS-CoV-2, although further wet-lab experiments are needed to verify these findings.

FRET-based Solid-state Luminescent Glyphosate Sensor Using Calixarene-grafted Ruthenium(II)bipyridine Doped Silica Nanoparticles.

Calixarene-functionalized luminescent nanoparticles were successfully fabricated for the FRET-based selective and sensitive detection of the organophosphorus pesticide glyphosate (GP). p-Tert-butylcalix[4]arene was grafted on the surface of [Ru(bpy)3 ]2+ incorporated SiNps to produce self-assembled nanosensors (RSC). FRET was switched on in the presence of GP by means of energy transfer due to binding with p-tert-butylcalix[4]arene grafted on the surface of the RSC. The FRET efficiency of the GP-RSC system was increased gradually with the addition of GP. The FRET efficiency was evaluated as 87.69 % and a high binding affinity was established by the binding constant value, 1.16×107  M-1 , using a Langmuir binding isotherm plot. The estimated limit of detection (LOD) was 7.91×10-7  M, which was lower than the Environmental Protection Agency (EPA) recommendation. The probe also effectively responds to real sample analysis. The sensitivity and selectivity was realized due to the efficient FRET towards the fluorescence properties of the [Ru(bpy)3 ]2+ complex.

Selective and sensitive fluorescent sensor for Pd2+ using coumarin 460 for real-time and biological applications.

The efficient fluorescent property of coumarin 460 (C460) is utilized to sense the Pd2+ selectively and sensitively. Fabrication of a sensor strip using commercial adhesive tape is achieved and the detection of Pd2+ is attempted using a handy UV torch. The naked eye detection in solution state using UV chamber is also attempted. The calculated high binding constant values support the strong stable complex formation of Pd2+ with C460. The detection limit up to 2.5 × 10-7 M is achieved using fluorescence spectrometer, which is considerably low from the WHO's recommendation. The response of coumarin 460 with various cations also studied. The quenching is further studied by the lifetime measurements. The binding mechanism is clearly explained by the 1H NMR titration. The sensing mechanism is established as ICT. C460 strip's Pd2+ quenching detection is further confirmed by solid-state PL study. The in-vitro response of Pd2+ in a living cell is also studied using fluorescent imaging studies by means of HeLa cell lines and this probe is very compatible with biological environments. It could be applicable to sense trace amounts of a Pd2+ ion from various industries. Compared with previous reports, this one is very cheap, sensitive, selective and suitable for biological systems.

Photochemical and computational studies of inclusion complexes between ß-cyclodextrin and 1,2-dihydroxyanthraquinones.

The formation of an inclusion complex between 1,2-dihydroxyanthraquinones (1,2-DHAQ) and ß-cyclodextrin (ß-CD) has been studied by UV-visible, fluorescence spectroscopy and electrochemical methods. The stoichiometric ratio of the inclusion complex was found to be 1 : 1 and the binding constant was evaluated using the Benesi-Hildebrand equation. The peak currents (Ipa and Ipc) change drastically with increasing ß-CD concentration and the peak potentials (Epa and Epc) shifted. A mechanism is proposed to explain the inclusion process. A stable solid inclusion complex was prepared using a co-precipitation method and it is characterized by FT-IR, XRD, DSC, SEM, and 1H NMR that confirmed the formation of the inclusion complex. The ß-CD and 1,2-DHAQ inclusion complex obtained by molecular docking studies is in good correlation with the results obtained through experimental methods using PatchDock and FireDock servers. The virtual study of the energetically favorable complex was carried out by PM3 calculations and molecular orbital energy studies suggest that orientation A is more favourable than orientation B.

A highly selective dual mode detection of Fe3+ ion sensing based on 1,5-dihydroxyanthraquinone in the presence of ß-cyclodextrin.

1,5-Dihydroxyanthraquinone (1,5-DHAQ) and in the presence of ß-cyclodextrin (ß-CD) has been used to find Fe(3+) ion in aqueous solution by UV-visible and fluorescence spectroscopy. The chromo-fluorogenic probe undergoes absorption and emission intensity enhancement upon binding to Fe(3+) ion in pH~7 aqueous solutions. The enhancement of the chemosensor probe is attributed to a 1:1 inclusion complex formation between ß-CD and 1,5-DHAQ, which has been utilized as the basis for selective detection of Fe(3+) ion. The chemosensors can be applied to the selectivity and sensitivity analysis which showed that the remarkable sensing limit of detection (LOD) was 7.3∗10(-7)M (ß-CD/1,5-DHAQ:Fe(3+)). The proposed chemosensors based on 1,5-DHAQ and in the presence of ß-CD has a good selectivity, sensitivity and potential application to the determination of Fe(3+) ion in environmental and biological systems.

2,6-Dinitroaniline and ß-cyclodextrin inclusion complex properties studied by different analytical methods.

The formation of supramolecular host-guest inclusion complex of 2,6-Dinitroaniline (2,6-DNA) with nano-hydrophobic cavity of ß-cyclodextrin (ß-CD) in solution phase were studied by UV-visible spectrophotometer and electrochemical method (cyclic voltammetry, CV). The prototropic behaviors of 2,6-DNA with and without ß-CD and the ground state acidity constant (pKa) of host-guest inclusion complex (2,6-DNA-ß-CD) was studied by Spectrophotometrically. The binding constant of inclusion complex at 303 K was calculated using Benesi-Hildebrand plot and thermodynamic parameter (ΔG) were also calculated. The solid inclusion complex formation between ß-CD and 2,6-DNA was confirmed by (1)H NMR, FT-IR, XRD and SEM analysis. The ß-CD:2,6-DNA inclusion complex obtained by molecular docking studies is in good correlation with the results obtained through experimental methods.

N-phenyl-1-naphthylamine/ß-cyclodextrin inclusion complex as a new fluorescent probe for rapid and visual detection of Pd(2+).

Inclusion complex between N-phenyl-1-naphthylamine (NPN) and ß-cyclodextrin (ß-CD) was studied by FT-IR, (1)H and 2D NMR, XRD, FT-Raman, SEM and DSC techniques. The formation of 1:1 stoichiometric inclusion complex of NPN with ß-CD was proposed based on the Nuclear magnetic resonance spectroscopy and Molecular docking study. The molecular encapsulation of host-guest inclusion complex based on simple chemosensor has high selectivity and sensitivity for the determination of Pd(2+) ion. Host-guest inclusion complex as a spectroscopic probe is used for the detection of transition metal cation Pd(2+). Coordination of this Pd(2+) with (NPN/ß-CD) inclusion complex exhibited a noticeable color change in the solution state it used for naked-eye detection.

Inclusion complexes of ß-cyclodextrin-dinitrocompounds as UV absorber for ballpoint pen ink.

2,4-Dinitrophenol (2,4-DNP), 2,4-dinitroaniline (2,4-DNA), 2,6-dinitroaniline (2,6-DNA) and 2,6-dinitrobenzoic acid (2,6-DNB) has appeared for the UV absorption bands in different wavelength region below 400 nm, a combination of these dinitro aromatic compounds gave the broad absorption spectra within the UV region. The absorption intensities have been increased by preparation of the inclusion complex of dinitro compounds with ß-cyclodextrin (ß-CD). Prepared inclusion complexes are used to improve the UV protection properties of the ball point pen ink against photo degradation. The formation of solid inclusion complexes was characterized by FT-IR, and (1)H NMR spectroscopy. The UV protecting properties of these inclusion complexes were calculated their sun protection factor (SPF) is also discussed. The stability of the ballpoint pen ink has been confirmed by UV-Visible spectroscopic method.

Study of inclusion complex between 2,6-dinitrobenzoic acid and ß-cyclodextrin by 1H NMR, 2D 1H NMR (ROESY), FT-IR, XRD, SEM and photophysical methods.

The formation of host-guest inclusion complex of 2,6-dinitrobenzoic acid (2,6-DNB) with nano-hydrophobic cavity of ß-cyclodextrin (ß-CD) in solution phase has been studied by UV-visible spectroscopy and electrochemical analysis (cyclic voltammetry, CV). The effect of acid-base concentrations of 2,6-DNB has been studied in presence and absence of ß-CD to determination for the ground state acidity constant (pKa). The binding constant of inclusion complex at 303 K was calculated using Benesi-Hildebrand plot and thermodynamic parameter (ΔG) was also calculated. The solid inclusion complex formation between ß-CD and 2,6-DNB was confirmed by 1H NMR, 2D 1H NMR (ROESY), FT-IR, XRD and SEM analysis. A schematic representation of this inclusion process was proposed by molecular docking studies using patch dock server.

Preparation and characterizations of solid/aqueous phases inclusion complex of 2,4-dinitroaniline with ß-cyclodextrin.

The formation of host-guest inclusion complex of 2,4-dinitroaniline (2,4-DNA) with nano-hydrophobic cavity of ß-cyclodextrin (ß-CD) in solution phase were studied by UV-visible spectrophotometer and electrochemical method (Cyclic Voltammetry, CV). The prototropic behaviors of 2,4-DNA with and without ß-CD was studied by spectrophotometrically. The binding constant of the inclusion complex at 303K was calculated using Benesi-Hildebrand plot and thermodynamic parameter (ΔG) were also calculated. The inclusion complex formation between ß-CD and 2,4-DNA was confirmed by (1)H NMR, 2D ROESY NMR, FT-IR, XRD and SEM analysis. The 2,4-DNA:ß-CD inclusion complex was obtained by molecular docking studies and it was good correlation with the results obtained through experimental methods.

Improvement on dissolution rate of inclusion complex of Rifabutin drug with ß-cyclodextrin.

The effect of ß-cyclodextrin (ß-CD) on the improvement of solubility and antimicrobial activity of poorly water soluble drug Rifabutin (RFB) was studied. The solid inclusion complex is prepared under different methods and it is characterized by FT-IR, XRD, DSC and SEM methods. Solubility type, stability constant, stoichiometric ratio were investigated from phase solubility diagram of inclusion complex (RFB with ß-CD). The dissolution profiles of the inclusion complexes were carried out and obvious increase in dissolution rate was observed when compared with pure RFB drug. Inclusion complexation process was further confirmed by molecular docking studies using PatchDock server. The in vitro antimicrobial and antibiofilm activity of RFB sensible microorganisms was significantly increased by on inclusion complexation process. This trend of inclusion complexation of poorly water soluble drugs is highly recognized as a successful and useful approach for the application in pharmaceutical field.