Stimulating bioelectric generation and recovery of toxic metals through benthic microbial fuel cell driven by local sago (Cycas revoluta) waste.

Benthic microbial fuel cell (BMFC) is the most promising type of bioelectrochemical approach for producing electrons and protons from natural organic waste. In the present work, a single-chamber BMFC was used, containing sago (Cycas revoluta) waste as the organic feed for microorganisms. The local wastewater was supplemented with heavy metal ions (Pb2+, Cd2+, Cr3+, Ni2+, Co2+, Ag+, and Cu2+) and used as an inoculation source to evaluate the performance of BMFC against the toxic metal remediations. According to the experimental results, the maximum power density obtained was 42.55 mW/m2 within 25 days of the BMFC operation. The maximum remediation efficiency of the metal ion removal from the wastewater was found to be 99.30% (Ag+). The conductive pili-type bacteria species (Acinetobacter species, Leucobacter species, Bacillus species, Proteus species. and Klebsiella pneumoniae) were found in the present study during isolation and identification processes. This study's multiple parameter optimization revealed that pH 7 and room temperature is the best condition for optimal performance. Finally, this study included the mechanism, future recommendations, and concluding remarks.

A systematic review on Nb2O5-based photocatalysts: Crystallography, synthetic methods, design strategies, and photocatalytic mechanisms.

With the increasing popularity of photocatalytic technology and the highly growing issues of energy scarcity and environmental pollution, there is an increasing interest in extremely efficient photocatalytic systems. The widespread immense attention and applicability of Nb2O5 photocatalysts can be attributed to their multiple benefits, including strong redox potentials, non-toxicity, earth abundance, corrosion resistance, and efficient thermal and chemical stability. However, the large-scale application of Nb2O5 is currently impeded by the barriers of rapid recombination loss of photo-activated electron/hole pairs and the inadequacy of visible light absorption. To overcome these constraints, plentiful design strategies have been directed at modulating the morphology, electronic band structure, and optical properties of Nb2O5. The current review offers an extensive analysis of Nb2O5-based photocatalysts, with a particular emphasis on crystallography, synthetic methods, design strategies, and photocatalytic mechanisms. Finally, an outline of future research directions and challenges in developing Nb2O5-based materials with excellent photocatalytic performance is presented.

Biodiesel production from Sisymbrium irio as a potential novel biomass waste feedstock using homemade titania catalyst.

Biomass waste streams are a possible feedstock for a range of eco-friendly products and a crucial alternative energy source for achieving carbon neutrality; therefore, the efficient management of biomass waste has taken on a greater significance in recent years. Due to its well-comparable physic-chemical properties with fossil diesel, biodiesel is a potential substitute for fossil fuel. This study aimed to synthesize biodiesel from the widely available non-edible seed oil of Sisymbrium irio L. (a member of the Brassicaceae family) via a transesterification procedure over a homemade TiO2 catalyst. At 1:16 oil to methanol ratio, 93% biodiesel yield was obtained over 20 mg catalyst at 60 °C and 60 min. The ASTM methods were used to analyze the fuel properties. The quantitative and qualitative analysis was performed by FT-IR, GC-MS, and NMR spectroscopy. GC-MS study confirms 16 different types of fatty acids of methyl esters. FT-IR analysis showed important peaks that confirm the successful occurrence of biodiesel. 1H-NMR and 13C-NMR showed important peaks for converting triglycerides into corresponding FAMEs. The acid value (0.42 mg KOH/mg/kg), flash point (106 °C), and water content (0.034) of biodiesel are below the specified limit of ASTM D6751 whereas kinetic viscosity (3.72 mm2/s), density (0.874 kg/L), cloud point (- 4.3 °C) and pour point (- 9.6 °C) and high heating value (41.62 MJ/kg) fall within the specified range of ASTM D6751 test limit. The Unsaturation degree and oxidative stability of biodiesel are above ASTM D6751 test limit. The physic-chemical properties of the SIB confirm that it is eco-friendly fuel and a competitive source for manufacturing biodiesel on a commercial scale. Furthermore, the SIB is engine friendly and has good fuel efficacy.

Investigating the Inhibitory Properties of Cupressus sempervirens Extract against Copper Corrosion in 0.5 M H2SO4: Combining Quantum (Density Functional Theory Calculation-Monte Carlo Simulation) and Electrochemical-Surface Studies.

The study investigates the potential of Cupressus sempervirens (EO) as a sustainable and eco-friendly inhibitor of copper corrosion in a 0.5 M sulfuric acid medium. The electrochemical impedance spectroscopy analysis shows that the effectiveness of corrosion inhibition rises with increasing inhibitor concentrations, reaching 94% with the application of 2 g/L of EO, and potentiodynamic polarization (PDP) studies reveal that EO functions as a mixed-type corrosion inhibitor. In addition, the Langmuir adsorption isotherm is an effective descriptor of its adsorption. Scanning electron microscopy/energy-dispersive X-ray spectroscopy, atomic force microscopy surface examination, and contact angle measurement indicate that EO may form a barrier layer on the metal surface. Density functional theory calculations, Monte Carlo simulation models, and the radial distribution function were also used to provide a more detailed understanding of the corrosion protection mechanism. Overall, the findings suggest that Cupressus sempervirens (EO) has the potential to serve as an effective and sustainable corrosion inhibitor for copper in a sulfuric acid medium, contributing to the development of green corrosion inhibitors for environmentally friendly industrial processes.

End-cap modeling on the thienyl-substituted benzodithiophene trimer-based donor molecule for achieving higher photovoltaic performance.

Despite the substantial advancements in organic solar cells (OSCs), the best devices still have quite low efficiencies due to less focus on donor molecules. With the intention to present efficient donor materials, seven small donor molecules (T1-T7) were devised from DRTB-T molecule by using end-capped modeling. Newly designed molecules exhibited remarkable improved optoelectronic properties such as less band gap (from 2.00 to 2.23 eV) than DRTB-T having band gap of 2.57 eV. Similarly, a significant improvement in λmax values was noticed in designed molecules in gaseous medium (666 nm-738 nm) and solvent medium (691 nm-776 nm) than DRTB-T having λmax values at 568 nm and 588 nm in gas and solvent phase respectively. Among all molecules, T1 and T3 exhibited significant improvement in optoelectronic properties such as narrow band gap, lower excitation energy, higher λmax values and lower electron reorganization energy as compared to pre-existed DRTB-T molecule. The better functional ability of T1-T7 is also suggested by an improvement in open circuit voltage (Voc) of designed structures (1.62 eV-1.77 eV) as compared to R (1.49 eV) when PC61BM is used as an acceptor. So, all our newly derived donors can be employed in the active layer of organic solar cells to manufacture efficient OSCs.

Bioenergy Generation and Phenol Degradation through Microbial Fuel Cells Energized by Domestic Organic Waste.

Microbial fuel cells (MFCs) seem to have emerged in recent years to degrade the organic pollutants from wastewater. The current research also focused on phenol biodegradation using MFCs. According to the US Environmental Protection Agency (EPA), phenol is a priority pollutant to remediate due to its potential adverse effects on human health. At the same time, the present study focused on the weakness of MFCs, which is the low generation of electrons due to the organic substrate. The present study used rotten rice as an organic substrate to empower the MFC's functional capacity to degrade the phenol while simultaneously generating bioenergy. In 19 days of operation, the phenol degradation efficiency was 70% at a current density of 17.10 mA/m2 and a voltage of 199 mV. The electrochemical analysis showed that the internal resistance was 312.58 Ω and the maximum specific capacitance value was 0.00020 F/g on day 30, which demonstrated mature biofilm production and its stability throughout the operation. The biofilm study and bacterial identification process revealed that the presence of conductive pili species (Bacillus genus) are the most dominant on the anode electrode. However, the present study also explained well the oxidation mechanism of rotten rice with phenol degradation. The most critical challenges for future recommendations are also enclosed in a separate section for the research community with concluding remarks.

Magnesium Bismuth Ferrite Nitrogen-Doped Carbon Nanomagnetic Perovskite: Synthesis and Characterization as a High-Performance Electrode in a Supercapacitor for Energy Storage.

Bismuth ferrite (BiFeO3) is regarded as an important ABO3 perovskite in the areas of energy storage and electronics. A high-performance novel MgBiFeO3-NC nanomagnetic composite (MBFO-NC) electrode was prepared using a perovskite ABO3-inspired method as a supercapacitor for energy storage. The electrochemical behavior of the perovskite BiFeO3 has been enhanced by magnesium ion doping in the basic aquatic electrolyte as the A-site. H2-TPR revealed that the doping of Mg2+ ions at the Bi3+ sites minimizes the oxygen vacancy content and improves the electrochemical characteristics of MgBiFeO3-NC. Various techniques were used to confirm the phase, structure, surface, and magnetic properties of the MBFO-NC electrode. The prepared sample showed an enhanced mantic performance and specific area with an average nanoparticle size of ∼15 nm. The electrochemical behavior of the three-electrode system was shown by cyclic voltammetry to have a significant specific capacity of 2079.44 F/g at 30 mV/s in 5 M KOH electrolyte. GCD analysis at a 5 A/g current density also showed an enhanced capacity improvement of 2159.88 F/g, which is 3.4× higher than that of pristine BiFeO3. At the power density of 5284.83 W/kg, the constructed MBFO-NC//MBFO-NC symmetric cell showed an exceptional energy density of 730.04 W h/kg. The MBFO-NC//MBFO-NC symmetric cell was employed as a direct practical application of the electrode material to entirely brighten the laboratory panel, which had 31 LEDs. This work proposes the utilization of duplicate cell electrodes made of MBFO-NC//MBFO-NC in portable devices for daily use.

Effect of Indole-2-carboxylic Acid on the Self-Corrosion and Discharge Activity of Aluminum Alloy Anode in Alkaline Al-Air Battery.

Al-air battery has been regarded as a promising new energy source. However, the self-corrosion of aluminum anode leads to a loss of battery capacity and a decrease in battery longevity, limiting its commercial applications. Herein, indole-2-carboxylic acid (ICA) has been added to 4 M NaOH as a corrosion inhibitor. Its impact on the self-corrosion of aluminum alloy and the enhancement of the functionality of Al-air batteries at various concentrations have been investigated. X-ray photoelectron spectroscopy (XPS), attenuated total reflection Fourier transform infrared (ATR-FTIR) spectroscopy, atomic force microscopy (AFM), and scanning electron microscopy (SEM) techniques have been used to examine the compositional and morphological alterations of aluminum alloy surfaces. Electrochemical and hydrogen evolution tests showed that indole-2-carboxylic acid is an efficient corrosion inhibitor in alkaline solutions, and its impact grows with concentration. Our findings demonstrated that when the inhibitor concentration is 0.07 M, the inhibition efficiency is 54.0%, the anode utilization rises from 40.2% to 79.9%, the capacity density increases from 1197.6 to 2380.9 mAh g-1, and the energy density increases from 1469.9 to 2951.8 Wh kg-1. In addition, theoretical calculations have been performed to support the experimental results.

Facile hydrothermal synthesis of BiVO4 nanomaterials for degradation of industrial waste.

Bismuth Vanadate (BiVO4) has been synthesized using simple hydrothermal technique while varying the pH of concentrated H2SO4. With the increase of pH values (from 06 to 10), the morphology of the synthesized material tuned in the form of nano-spheres and cubes in the range from 50 to 60 nm. The lateral affect tuned the bandgap of BiVO4 from 2.47 eV to 2.50 eV which is significant in the context of present study. It is worth mentioning that desirous bandgap corresponds to the visible spectrum of the solar light being abundantly available and finds many applications in real life. The synthesized nanomaterial BiVO4 has been characterized through UV-Vis spectroscopy, X-ray diffraction, Scanning electron microscope and energy-dispersive X-ray (EDX) spectroscopy. The synthesized BiVO4 has been tested as photocatalyst for degradation of industrial pollutant from Leather Field Industry. Said catalyst (BiVO4) successfully degraded the industrial pollutant after 3 h under solar light irradiation. Therefore, the BiVO4 can be regarded as potential photocatalyst for degradation of industrial waste which is highly needed.

2D/1D MoS2 /TiO2 Heterostructure Photocatalyst with a Switchable CO2 Reduction Product.

Regulating the transfer pathway of charge carriers in heterostructure photocatalysts is of great importance for selective CO2 photoreduction. Herein, the charge transfer pathway and in turn the redox potential succeeded to regulate in 2D MoS2 /1D TiO2 heterostructure by varying the light wavelength range. Several in situ measurements and experiments confirm that charge transfer follows either an S-scheme mechanism under simulated solar irradiation or a heterojunction approach under visible light illumination, elucidating the switchable property of the MoS2 /TiO2 heterostructure. Replacing the simulated sunlight irradiation with the visible light illumination switches the photocatalytic CO2 reduction product from CO to CH4. 13 CO2 isotope labeling confirms that CO2 is the source of carbon for CH4 and CO products. The photoelectrochemical H2 generation further supports the switching property of MoS2 /TiO2 . Unlike previous studies, density functional theory calculations are used to investigate the band structure of Van der Waals MoS2 /TiO2 S scheme after contact, allowing to propose accurate charge transfer pathways, in which the theoretical results are well matched with the experimental results. This work opens the opportunity to develop photocatalysts with switchable charge transport and tunable redox potential for selective artificial photosynthesis.

Designing dibenzosilole core based, A2-π-A1-π-D-π-A1-π-A2 type donor molecules for promising photovoltaic parameters in organic photovoltaic cells.

In this research work, four new molecules from the π-A-π-D-π-A-π type reference molecule "DBS-2PP", were designed for their potential application in organic solar cells by adding peripheral A2 acceptors to the reference. Under density functional theory, a comprehensive theoretical investigation was conducted to examine the structural geometries, along with the optical and photovoltaic parameters; comprising frontier molecular orbitals, density of states, light-harvesting effectiveness, excitation, binding, and reorganizational energies, molar absorption coefficient, dipole moment, as well as transition density matrix of all the molecules under study. In addition, some photo-voltaic characteristics (open circuit photo-voltage and fill factor) were also studied for these molecules. Although all the developed compounds (D1-D4) surpassed the reference molecule in the attributes mentioned above, D4 proved to be the best. D4 possessed the narrowest band-gap, as well as the highest absorption maxima and dipole moment of all the molecules in both the evaluated phases. Moreover, with PC61BM as the acceptor, D4 showed the maximum V OC and FF values. Furthermore, while D3 had the greatest hole mobility owing to its lowest value of hole reorganization energy, D4 exhibited the maximum electron mobility due to its lowermost value of electron reorganization energy. Overall, all the chromophores proposed in this study showed outstanding structural, optical, and photovoltaic features. Considering this, organic solar cell fabrication can be improved by using these newly derived donors at the donor-acceptor interfaces.

One-Step Hydrothermal Synthesis of Anatase TiO2 Nanotubes for Efficient Photocatalytic CO2 Reduction.

The hydrothermal dissolution-recrystallization process is a key step in the crystal structure of titania-based nanotubes and their composition. This work systematically studies the hydrothermal conditions for directly synthesizing anatase TiO2 nanotubes (ATNTs), which have not been deeply discussed elsewhere. It has been well-known that ATNTs can be synthesized by the calcination of titanate nanotubes. Herein, we found the ATNTs can be directly synthesized by optimizing the reaction temperature and time rather than calcination of titanate nanotubes, where at each temperature, there is a range of reaction times in which ATNTs can be prepared. The effect of NaOH/TiO2 ratio and starting materials was explored, and it was found that ATNTs can be prepared only if the precursor is anatase TiO2, using rutile TiO2 leads to forming titanate nanotubes. As a result, ATNTs produced directly without calcination have excellent photocatalytic CO2 reduction than titanate nanotubes and ATNTs prepared by titanate calcination.

Ultrasonic Clusterization Process to Prepare [(NNCO)6Co4Cl2] as a Novel Double-Open-Co4O6 Cubane Cluster: SXRD Interactions, DFT, Physicochemical, Thermal Behaviors, and Biomimicking of Catecholase Activity.

A novel double-open-cubane (NNCO)6Co4Cl2 cluster with a Co4O6 core was made available under aqua-ultrasonic open atmosphere conditions for the first time. The ultrasonic clusterization of the (3,5-dimethyl-1H-pyrazol-1-yl)methanol (NNCOH) ligand with CoCl2·6H2O salts in ethanol yielded a high-purity and high-yield cluster product. Energy-dispersive X-ray (EDX), Fourier transform infrared (FT-IR), and ultraviolet (UV)-visible techniques were used to elucidate the clusterization process. The double-open-Co4O6 cubane structure of the (NNCO)6Co4Cl2 cluster was solved by synchrotron single-crystal X-ray diffraction (SXRD) and supported by density functional theory (DFT) optimization and thermogravimetric/differential TG (TG/DTG) measurements; moreover, the DFT structural parameters correlated with the ones determined by SXRD. Molecular electrostatic potential (MEP), Mulliken atomic charge/natural population analysis (MAC/NPA), highest occupied molecular orbital/lowest unoccupied molecular orbital (HOMO/LUMO), density of states (DOS), and GRD quantum analyses were computed at the DFT/B3LYP/6-311G(d,p) theory level. The thermal behavior of the cluster was characterized to support the formation of the Co4O6 core as a stable final product. The catalytic property of the (NNCO)6Co4Cl2 cluster was predestined for the oxidation process of 3,5-DTBC diol (3,5-di-tert-butylbenzene-1,2-diol) to 3,5-DTBQ dione (3,5-di-tert-butylcyclohexa-3,5-diene-1,2-dione).

Correction: Thiophene derivatives as corrosion inhibitors for 2024-T3 aluminum alloy in hydrochloric acid medium.

[This corrects the article DOI: 10.1039/D2RA00185C.].

Thiophene derivatives as corrosion inhibitors for 2024-T3 aluminum alloy in hydrochloric acid medium.

Thiophene derivatives, namely (E)-thiophene-2-carbaldehyde oxime (OXM) and (E)-5-(thiophen-2-yl)-1H-tetrazole (TET), were synthesized and characterized via 1H and 13C NMR. Furthermore, their inhibitory property for AA2024-T3 in 1 M HCl solution was investigated via electrochemical impedance spectroscopy and potentiodynamic polarization at 293 K, together with DFT/B3LYP-based calculations. Numerous global and local descriptors of reactivity such as EHOMO, ELUMO, energy gap, electronegativity (χ), hardness (η), and frontier molecular orbital repartitions were investigated to describe the reactivity of each molecule. Alternatively, Monte Carlo simulations were performed under the solvation condition on the Al (111) surface to understand the adsorption behavior of the as-studied inhibitors deeply. The inhibition efficiency increased with an increase in the inhibitor concentration, achieving maximum values of 94.0% and 96% at 10-3 M, respectively. The polarization curves showed that the examined compounds act as mixed-type inhibitors. In addition, the adsorption of these compounds obeyed the Al Awady, Flory-Huggins and Temkin isotherms. The surface characterization analysis via SEM/EDX confirmed the presence of a barrier layer covering the aluminum surface. The experimental inhibition efficiencies were correlated with global descriptors, which confirmed that this theoretical study is useful for the protection of aluminum alloy metal in an acidic medium.

Mechanochemical synthesis of ternary heterojunctions TiO2(A)/TiO2(R)/ZnO and TiO2(A)/TiO2(R)/SnO2 for effective charge separation in semiconductor photocatalysis: A comparative study.

TiO2, ZnO, and SnO2 metal oxides were synthesized by the sol-gel method and heterojunctions were fabricated by combining TiO2 with either ZnO or SnO2 in a 1:1 ratio using mechanochemical ball milling process. The ball milling process promotes phase transition of TiO2 from anatase to rutile and yields ternary heterojunction of the type TiO2(A)/TiO2(R)/ZnO and TiO2(A)/TiO2(R)/SnO2 (A-anatase and R-rutile). These ternary heterojunctions were characterized by various analytical techniques and its photocatalytic efficiency is evaluated using 4-Chloro Phenol as a model compound under UV and solar light. The enhanced catalytic activity of TiO2(A)/TiO2(R)/ZnO heterojunction is attributed to the formation of Ti3+-Vo defect states which leads to the efficient charge carrier separation. During the ball milling process severe crystal deformation takes place in TiO2 and ZnO lattices by creating crystal lattice distortion which leads to the formation of defects due to valency mismatch between Ti4+ and Zn2+. A mechanistic pathway is proposed for the enhanced photocatalytic activity of the ternary heterojunctions.

Amelioration of indole acetic acid-induced cytotoxicity in mice using zinc nanoparticles biosynthesized with Ochradenus arabicus leaf extract.

The diversity of natural phytochemicals represents an unlimited source for discovery and development of new drugs. Ochradenus arabicus, (family: Resedaceae) a notable medicinal plant displays a high content of flavonoid glycosides. This study investigates a possible preventative role of zinc nanoparticles biosynthesized by O. arabicus leaf extracts (OAZnO NPs) in limiting genotoxicity and cytotoxicity caused by indole acetic acid (IAA) in laboratory mice. ZnO NPs were synthesized using O. arabicus leaf extracts and characterized with UV-visible spectroscopy, scanning electron microscopy (SEM) and X-Ray diffraction (XRD). The mice were randomly distributed into the following six groups: control, OAZnO NPs treated (10 mg/kg BW), IAA treated (50 mg/kg BW); simultaneous treatment, pre-treatment, and post-treatment. Reactive oxygen species (ROS), DNA damage, chromosome aberration, and apoptosis were analyzed as toxicity endpoints. IAA exposure significantly induced production of ROS, DNA damage, apoptosis, chromosome aberrations, and micronuclei. Pre-, post-, and simultaneous treatment with OAZnO NPs ameliorated the damage caused by IAA exposure. Exposure to OAZnO NPs alone caused no toxicity for any endpoint based on comparison to controls. This study demonstrated that IAA-induced cytotoxic damage in mice could be ameliorated by treatment with OAZnO NPs. These findings require additional verification in mechanistic and in vitro studies.

Synthesis and characterization of starch based bioplatics using varying plant-based ingredients, plasticizers and natural fillers.

With the ever-increasing demand of plastics in the world and their consequent disastrous effects on environment, a suitable environmental-friendly substitute like bioplastics/biodegradable plastics is the need time. This study centers on green-production of a variety of bioplastic samples from (1) banana peel starch (BPP) and (2) a composite of banana peel starch, cornstarch and rice starch (COM) with varying amounts of potato peel powder and wood dust powder as fillers, respectively. Two different plasticizers - Glycerol and Sorbitol - have been utilized separately and in a 1:1 combination. A total of 12 samples of each of two types of bioplastics were made using multiple amounts and combinations of the fillers and plasticizers, to test the differences in the physical and chemical characteristics (moisture content, absorption of water, solubility in water, solubility in alcohol, biodegradation in soil, tensile strength, Young's modulus and FT-IR) of the produced samples due to their different compositions. The differences in the properties of the bioplastic samples produced make them suitable for usage in many different applications. All 24 of the samples produced were synthesized using natural and environmentally safe raw material and showed biodegradation, thus proving to be a good alternative to the conventional plastics.

Approximation of ground water quality for microbial and chemical contamination.

Present study was designed to obtain estimation about ground water quality of Bhimber, Azad Jammu and Kashmir (AJK), Pakistan. A total of 12 water samples were collected from different localities of study area to analyze for various physicochemical and biological parameters i.e. namely temperature, pH, turbidity, color, odor, taste, electric conductivity (EC), total dissolved solids (TDS), total hardness (Calcium + Magnesium), chloride, arsenic, phosphate, lead, ammonium ion, nitrite, Fecal coliform and Escherichia coli. Results exposed that all ground water samples of study area were grossly contaminated with pathogenic microorganisms like E. coli and Fecal coliform except one water sample that was obtained from community filter plant Samahni Chowk site. Besides it, values of some physicochemical water quality determining parameters also deviated from recommended limits of World Health Organization (WHO). Chloride ion concentration was little below the prescribed limits in almost all water samples. It has been proven that consumption of un-safe drinking water is one of the major cause of prevalence of water borne diseases like diarrhea, gastroenteritis, typhoid fever and malaria etc. in study area. Community water supply and sanitation projects should be encouraged; government should provide filter plants in all regions of the country so that people could have easy approach to safe drinking water.

Structural investigations, quantum mechanical studies on proton and metal affinity and biological activity predictions of selpercatinib.

Cancer of the lungs and thyroid is particularly difficult to manage and treat. Notably, selpercatinib has recently been suggested as an effective drug to combat these diseases. The entire world is currently tackling the pandemic caused by the SARS-CoV-19 virus. Numerous pharmaceuticals have been evaluated for the management of the disease caused by SARS-CoV-19 (i.e., COVID-19). In this study, selpercatinib was proposed as a potential inhibitor of different SARS-CoV-19 proteins. Several intriguing effects of the molecule were found during the conducted computational investigations. Selpercatinib could effectively act as a proton sponge and exhibited high proton affinity in solution. Moreover, it was able to form complexes with metal ions in aqueous solutions. Specifically, the compound displayed high affinity towards zinc ions, which are important for the prevention of virus multiplication inside human cells. However, due to their charge, zinc ions are not able to pass the lipid bilayer and enter the cell. Thus, it was determined that selpercatinib could act as an ionophore, effectively transporting active zinc ions into cells. Furthermore, various quantum mechanical analyses, including energy studies, evaluation of the reactivity parameters, examination of the electron localisation and delocalisation properties, as well as assessment of the nonlinear optical (NLO) properties and information entropy, were conducted herein. The performed docking studies (docking scores -9.3169, -9.1002, -8.1853 and -8.1222 kcal mol-1) demonstrated that selpercatinib strongly bound with four isolated SARS-CoV-2 proteins.