Fukui Function Research Articles

Experimental and computational aspects of green corrosion inhibition for low carbon steel in HCl environment using extract of Chamaerops humilis fruit waste

The inhibition effect of a methanolic extract of Chamaerops humilis (CHFE) on the corrosion of low-carbon steel in 1 M HCl solution was evaluated by weight loss, potentiodynamic polarization and electrochemical impedance spectroscopy. The extract was obtained from the fruit seeds by the Soxhlet extraction method. The CHFE demonstrated promising anticorrosive performance, and the inhibition efficiency increased with increasing the concentration of the extract, peaking at 93% at only 500 ppm. Importantly, the inhibitor exhibited a remarkable stability after 48 h of immersion, reaching an efficiency of 94%. The extract revealed a mixed-type inhibitive behavior. In addition, elevating the solution temperature showed a negative influence on the inhibition efficacy. Thermodynamic parameters suggested that the steel dissolution is an endothermic, spontaneous process. In addition, the experimental findings match well with the Langmuir adsorption isotherm and physisorption of the extract prevails. Furthermore, SEM/EDX and UV-Vis analyses demonstrated that the steel surface is protected by the extract molecules, confirming the electrochemical results. Density functional theory (DFT), Fukui function and molecular dynamics (MD) calculations unraveled the nature of inhibitor—metal surface interactions and provided insights into the most favorable electrophilic and nucleophilic active sites of oleic acid, a major constituent of the extract, helping to elucidate the mechanism of corrosion inhibition at the molecular level.

Solid state synthesis of zwitterionic cocrystal 5-fluorouracil L-phenylalanine explicated via structural, spectroscopy, quantum chemicals, Hirshfeld and docking analysis

The single crystal 5-Fluorouracil l-phenylalanine (5FUPA) was synthesized using solid state technique and crystallized at room temperature using the slow evaporation method. The crystal with orthorhombic structure and P212121 space group was obtained. Quantum chemical studies were used to compute the structural parameters and various spectroscopic properties for 5FUPA using the B3LYP/6–311++G (d, p). The structural parameters from reported single crystal XRD and calculated from DFT were compared, and they were showing good agreement with each other. The peaks obtained by experimental FTIR and modes calculated by theoretical DFT method have a good degree of consistency. The UV–Visible absorption spectrum of 5FUPA shown to have maximum absorption peak at 266 nm. The NBO analysis was used to calculate the interaction between bonding and anti-bonding orbitals and their stabilization energy in 5FUPA. The most reactive sites of the 5FUPA cocrystal were investigated by Fukui function descriptor and Molecular Electrostatic Potential (MEP) energy surface calculated using Mulliken charges. Inter- and intra-molecular interactions of the 5FUPA were investigated using the Hirshfeld surface and finger print methods. The topological studies ELF, LOL and thermodynamic parameters at different temperatures were performed. The molecular docking outcomes indicate that, cocrystal 5FUPA have better inhibitory effects on breast cancer proteins when compared to 5-fluorouracil and l-phenylalanine. The 5FUPA cocrystal has performed better compared to the other two molecules in terms of docking affinity, having a better binding score range of -8.3 kcal/mol to -9.4 kcal/mol. This demonstrates that 5FUPA cocrystal has unveiled more bioactivity and reactivity when compared with 5-fluorouracil and l-phenylalanine, and can be further considered as a breast cancer medication after clinical trials.

Asphalt aging and its anti-aging mechanism based on quantum chemistry

To study asphalt aging and its anti-aging mechanism, the Frontier Orbital theory, Fukui Function, and Density Functional Theory are applied.The data reveals that 65 nm UV light can dissociate O2 into O radicals during UV aging. Among the resin components, sulfur (S) exhibits the highest radical attack index (f0) of 0.131. Resin molecules absorb UV light at 344 nm and 311 nm, leading to π electron transitions in S with a 28% probability. This result aligns with f0, indicating that f0 adequately reflects chemical reactivity. Resin molecules with electron transitions in S can form sulfoxide by creating a new delocalized π bond with unpaired electrons from oxygen radicals. Thermal oxidative aging at a temperature of 241 K has the potential to form carbonyl, hydroxyl, and peroxide bridge bonds. Ageing-resistant agents with a high f0 value on their outer layer compete with resin molecules in radical reactions, thereby exhibiting anti-aging effects. Calculation results indicate a slight increase in the number of carbonyl and peroxide bridge bonds after short-term aging, which becomes more prominent under pressure aging. UV aging is expected to result in a significant increase in sulfoxide, carbonyl, and ether bonds. The combination of experimental and calculated findings suggests that using quantum chemistry for qualitative analysis of aging mechanisms is a feasible approach. This method aids the investigation of asphalt anti-aging measures and enhances the efficiency of optimizing asphalt anti-aging agents.

In-situ Salen-type ligand formation-driven of a heterometallic Cu(II)-Hg(II) complex: Synthetic update, crystallographic features, DFT calculations, and unveil antimicrobial profiles

This article vividly describes the synthesis and structural characterization of one 6-Bromo-2-hydroxy-3-methoxybenzaldehyde ligand involving heteronuclear complex, [Cu(L)Hg(Cl)2]. X-ray single-crystal determined the complex crystal structure and characterized it by various physical methods, including elemental, FT-IR, Raman, PXRD, UV–vis, NMR, and SEM-EDX techniques. X-ray diffraction analysis reveals that the compound adopts a monoclinic space group Cc during crystallization. The crystal structure exhibits unique supramolecular interactions, like intermolecular C-H∙∙∙π H-bonding and X-bonding (X = Halogen) between Br(1) and Br(2) atoms. Hirshfeld surfaces (HS) and 2-D fingerprint plots confirm significant H…Cl (21.9 %) contacts. Further, dispersion energy dominates due to Br atoms' higher electron/electron cloud. The complex underwent DFT calculations based on the Gaussian software package at B3LYP, HF, and M062x levels, utilizing the lanl2dz, sdd, and def2tzvp basis sets. The HOMO-LUMO, ESP, Global reactivity, Interaction energy and energy frameworks, and Fukui function investigated the complex properties in a multidimensional spectrum. The complex showed promising NLO activity, which has broad technological applications. Fukui function calculation identifies regions prone to nucleophilic (Nu-) and electrophilic (E+) attacks. The complex and synthetic components were examined for antimicrobial function against Gram+ve and Gram-ve bacterial and fungal strains. Molecular docking (MD) and Protein-Ligand Interaction Profilers (PLIP) further support the antimicrobial findings.

Synthesis, Characterizations, and Quantum Chemical Investigations on Imidazo[1,2-a]pyrimidine-Schiff Base Derivative: (E)-2-Phenyl-N-(thiophen-2-ylmethylene)imidazo[1,2-a]pyrimidin-3-amine.

In this study, (E)-2-phenyl-N-(thiophen-2-ylmethylene)imidazo[1,2-a]pyrimidin-3-amine (3) is synthesized, and detailed spectral characterizations using 1H NMR, 13C NMR, mass, and Fourier transform infrared (FT-IR) spectroscopy were performed. The optimized geometry was computed using the density functional theory method at the B3LYP/6-311++G(d,p) basis set. The theoretical FT-IR and NMR (1H and 13C) analysis are agreed to validate the structural assignment made for (3). Frontier molecular orbitals, molecular electrostatic potential, Mulliken atomic charge, electron localization function, localized orbital locator, natural bond orbital, nonlinear optical, Fukui functions, and quantum theory of atoms in molecules analyses are undertaken and meticulously interpreted, providing profound insights into the molecular nature and behaviors. In addition, ADMET and drug-likeness studies were carried out and investigated. Furthermore, molecular docking and molecular dynamics simulations have been studied, indicating that this is an ideal molecule to develop as a potential vascular endothelial growth factor receptor-2 inhibitor.

Corrosion Prevention of Copper in 2.0 M Sulfamic Acid Using Novel Plant Extract: Chemical, Electrochemical, and Theoretical Studies.

Copper corrosion was suppressed when a lupine extract was immersed in a 2 M sulfamic acid (H2NSO3H) solution. Numerous methods, including mass loss (ML), dynamic potential polarization (PL), and electrochemical impedance (EIS), were employed in these experiments, in addition to theoretical computations such as density functional theory (DFT), Fukui function, and Monte Carlo simulations. Fourier transform infrared (FT-IR) spectroscopy and scanning electron microscopy (SEM) were used to analyze the Cu surface's composition and determine its form. Mass loss (ML) was used to examine the inhibition rate of copper corrosion in sulfamic acid at 25 °C in the presence of lupine extract. After examining how it behaved throughout the adsorption process on copper, it was discovered that it follows the Langmuir isotherm and chemical adsorption. An analysis of the PL curves indicates that the lupine extract is a mixed-type inhibitor. It was shown that the inhibitory efficiency increased to 84.2% with increasing lupine concentration. Additionally, as the data show, the efficiency of inhibitors is diminished by increasing temperatures. Theoretical calculations and experimental data were compared using Monte Carlo simulation (MC) and density functional theory (DFT).

ZIF derived nanosheet copper-cobalt oxide/nitrogen-doped carbon via promote peroxymonosulfate activation for the rapid degradation of metronidazole

In recent years, metal-organic framework derivatives have been regarded as materials with great potential for water treatment applications. In this study, we employed a polyvinylpyrrolidone (PVP)-assisted copper-cobalt bimetallic zeolitic imidazole framework (ZIF) as a template to rationally design nanosheet-like mixed metal oxide embedded nitrogen-doped carbon (CuCoO-PC). CuCoO-PC exhibited excellent degradation potential towards metronidazole (MNZ) and achieved almost complete degradation within 7 min through the activation of peroxymonosulfate (PMS). Importantly, the introduction of copper into CuCoO-PC established strong interactions between copper and cobalt, accelerating the activation performance of PMS. Furthermore, PVP, rich in nitrogen atoms, formed strong coordination interactions with ZIF precursors, which effectively protected the morphological stability of ZIF at high temperature, preventing collapse and aggregation. Meanwhile, the formation of nitrogen-doped carbon networks provides a pathway for the generation of non-radical. The study found that CuCoO-PC continuously activated PMS, generating various reactive oxygen species (ROS), among which SO4•- and 1O2 played decisive roles. By calculating the HOMO, LUMO, and Fukui functions, we identified the reactive sites of MNZ and proposed possible degradation pathways. CuCoO-PC demonstrated excellent catalytic performance, reduced toxicity of intermediate products, and good reusability, all of which highlight its enormous potential in practical applications.

Non-covalent interaction, biological activity prediction, topology and molecular docking studies on adenine derivative

The schiff base 4-(((9H-purin-6-yl)imino)methyl)-2‑methoxy-6-nitrophenol (A5NV) was synthesized and characterized by FTIR, UV, 1H13C–NMR spectral analysis. The experimental FTIR, UV, 1H, 13CNMR spectra were compared with the corresponding predicted by B3LYP/cc-pVDZ calculations. The local energy decomposition analsyis (LED) confirms the A5NV-H2O complex interaction energy, which is -7.17 kcal/mol. The A5NV is a optical material, because it is showed good absorption wavelength, which is 260, 316, and 432 nm. The titled compound is biologically active compound, because calculated HOMO and LUMO energy gap is very low, which is 2.70 eV. In molecular electrostatic potential analsyis confirms the A5NV molecule electrophilic and nucleophilic attacking sites. Inter and intra molecular interadctions and hyper conjucative interactions were calculated by NBO analysis. Condensed fukui functions, local softness, and mulliken charges also calculated. The pharmacological analysis like ADMET properties were calculated. Based on the antimicrobial activity, the synthesized compound showed moderate activity. Using molecular docking study the protein-lignad interactions were investigated.

Unraveling the sorption mechanisms of ciprofloxacin on the surface of zeolite 4A (001) in aqueous medium by DFT and MC approaches

The adsorption mechanism of ciprofloxacin (CIP) and its ionic form were investigated using density functional theory (DFT) and molecular dynamics (MD), with the goal of forecasting their adsorption behavior in terms of gap energy, global reactivity descriptors, Fukui functions, adsorption energies, and density of state on the surface of zeolite 4A (001). Quantum chemical parameters related to the adsorption process were calculated, as well as the overall reactivity. According to DFT calculations, the zwetterionic form CIP± are the most stable and reactive and have a greater power of electron transfer compared to the other species. Under aqueous conditions, zeolite can adsorb ciprofloxacin (CIP) and its ionic forms, as revealed by molecular dynamics simulation. Ciprofloxacin in the zwitterionic form (CIP±) were more efficiently adsorbed to the surface of zeolite 4A (001) than the cationic (CIP+), anionic (CIP−), and neutral(CIP) forms; through the evaluation of adsorption energy, probability distribution, interaction, and density of state. The results also demonstrated that the compounds studied were adsorbed via the process of chemical bonding, which was confirmed by the negative values of the interaction energy. Furthermore, the negative adsorption energy values suggest a significant adsorption of all compounds, with electrostatic interactions (physisorption), diffusion into the pores, and n-π bonds (chemisorption) on the zeolite surface. The increase in adsorption energies and the proximity of the molecules studied to the zeolite surface indicate the predominance of chemisorption, and the adsorption of ciprofloxacin was found to be an exothermic and spontaneous process. Molecular dynamics (MD) modeling was in agreement with the DFT results.

S doping induces to promoted spatial separation of charge carriers on carbon nitride for efficiently photocatalytic degradation of atrazine

Atrazine (ATZ), as one of the most extensively employed organochlorine-based herbicides, exhibits persistence and environmental toxicity. Photocatalytic technology based on polymer carbon nitride is regarded as a sustainable and promising approach for the degradation of emerging organic pollutants. Regrettably, the inherent shortcomings of pure carbon nitride greatly limit its practical application. Herein, S-doped carbon nitride was elaborately constructed for efficient degradation of ATZ. The removal efficiency of ATZ by the optimal sample (0.052 min−1) is 3.25 times as that of pure carbon nitride (0.016 min−1). Experiments and DFT calculations show that S doping optimizes electronic structure of carbon nitride, which significantly enhances the spatial separation and transfer efficiency of photogenerated electrons and holes. Moreover, the reactive sites and degradation paths of ATZ were predicted by Fukui function and LC-MS determination. Our work provides an effective approach for the design of efficient photocatalysts to achieve efficient environmental remediation.

Spectroscopic, quantum computational, topological, Fukui functions and molecular docking analysis on a potential anti-cancer molecule Nicotinamide by DFT method

Nicotinamide has been identified as an anti-oxidant, anti-inflammatory and anti-tumorigenic activity in the medical field. To evaluate the cytotoxic effects of nicotinamide against cancer cells; a detailed spectroscopic investigation was made and examined through FT-IR, FT-Raman and UV–Vis techniques. For quantum computational calculation, the DFT method was performed in order to identify the structural and vibrational assignments of the molecule on the basis of the potential energy distribution. The Time-dependent DFT method was applied to compute electronic excitation and predict UV–Vis spectra. The molecular electrostatic potential, frontier molecular orbitals, natural bond orbital, electronic localization function and localized orbital locator were analyzed to study the topological, chemical reactivity and bioactivity nature of the molecule by suitable computational techniques. The scatter plot of the reduced density gradients was constructed to predict the weak interactions. In addition to these analyses, the local reactivity descriptors like the local softness and Fukui functions were obtained. Furthermore, the molecular docking studies of the molecule were carried out to analyze the biological activity against cancer cells with the target proteins under the class of Poly (adenosine diphosphate-ribose) polymerase enzyme inhibitors and the respective docking parameters were calculated. As per the investigation, the anti-cancer activity had revealed based on molecular docking analysis and it had been identified that the nicotinamide molecule could act as a good inhibitor against cancer.

Why are the local hyper-softness and the local softness more appropriate local reactivity descriptors than the dual descriptor and the Fukui function, respectively?

Why are the local hyper-softness and the local softness more appropriate local reactivity descriptors than the dual descriptor and the Fukui function, respectively?

Upcycling spent lithium battery cathodes into efficient PMS catalysts for organic contaminants degradation

The rapid accumulation of spent lithium-ion batteries (SLIBs) poses a global challenge in terms of their disposal and management. Considering the substantial quantity of transition metals contained in SLIBs, the preparation of derived catalysts for environmental remediation has emerged as a promising approach for the recycling of SLIBs. Herein, the citric acid-based sol-gel method was employed to synthesize the catalyst from SLIBs. The derived spent cathode material (LiNixCoyMn1−x-yO2, NCM) composites exhibit superior catalytic activity and display higher adaptability to the environment, effectively removing typical azo dye, methylene blue (MB), as well as various organic contaminants, sulfamethoxazole (SMX), levofloxacin (LVF) and rhodamine B (RhB) in 30 min. The Co2+ and Mn2+ ions in the catalyst play a crucial role in activating PMS to generate 1O2 and O2•−. The degradation of MB proceeds through several reaction pathways, including demethylation, oxidation, and ring-opening reactions, as confirmed by the Fukui function and UPLC-QTOF-MS analyses. The assessment of toxicity in the degradation products was conducted using T.E.S.T. and ECOSAR 2.0. This proposed method can be highly suggested as a promising strategy for the recycling and utilization of SLIBs, transforming them into efficient catalysts for PMS systems in environmental remediation.

Elucidating the corrosion inhibition mechanisms: A computational and statistical exploration of the molecular structure-efficiency relationship for phenolic Schiff bases in acidic medium on the mild steel surface

This study investigated mild steel corrosion inhibition using four Schiff bases in a theoretical framework. The study used statistical analysis to relate the experimental inhibitor's efficacy to theoretical data, revealing the corrosion inhibition process. Density functional theory (DFT) was used to assess the global reactivity of the four inhibitors' neutral, protonated, and complex forms. Where, Fukui functions were used for local reactivity study of the four inhibitors in neutral and protonated forms. To study system dynamics at the inhibitor-steel contact, a Monte Carlo simulation was performed. The experimental and quantum results are strongly correlated when the global quantum features of the neutral and protonated forms, such as the dipole moment μ, EHOMO, and ELUMO, are examined. The PA and pKa protonation parameters demonstrate that the protonation of the compounds strongly influences the inhibition efficiency. According to Fukui functions, the amine function (N) is the highest nucleophilic reactivity, making it highly sensitive to electrophilic attack, for all four inhibitors. The stability and predominance of complex forms in the medium were interpreted using thermodynamic characteristics of PSBi-FeCl2 complexes. Monte Carlo simulation yielded the most stable adsorption configurations, which were geometrically and energetically examined to explain experimental data. QSAR shows a significant linearity between theoretical parameters and experimental inhibitory efficiency.

Synthesis, solvent-solute interactions (polar and non-polar), spectroscopic insights, topological aspects, Fukui functions, molecular docking, ADME, and donor-acceptor investigations of 2-(trifluoromethyl)benzimidazole: A promising candidate for antitumor pharmacotherapy

The favorite heteroatom-containing compound, 2-(trifluoromethyl) benzimidazole (2TFMBI), was synthesized and experimentally characterized using spectroscopic techniques. Density Functional Theory (DFT) with B3LYP/6–311++G(d,p) basis set was employed to simulate geometrical parameters, vibrational spectra, electronic spectra, chemical shifts, and other properties of 2TFMBI. Solvent effects, including aprotic polar (aniline and DMSO), protic polar (methanol and water), and non-polar (carbon tetrachloride, chloroform, cyclohexane, and toluene), on electronic properties, frontier molecular orbitals (FMO), and Molecular Electrostatic Potential Surface (MESP) were analyzed. Additionally, Natural Bond Orbital (NBO) and Mulliken population analysis were simulated to better understand the structural aspects of 2TFMBI. The energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) confirms the compound's high reactivity and charge transfer. In-silico Absorption, Distribution, Metabolism, and Excretion (ADME) indices were determined to have potential pharmacokinetic attributes and biological properties. A set of topological analyses, including Electron Localization Function (ELF), Local Orbital Locator (LOL), Non-Covalent Interaction (NCI), Reduced Density Gradient (RDG), and Quantum Theory of Atoms in Molecules (QTAIM) was performed to reveal weak interactions within the compound, spanning both chemical functionalities and delocalized zones. Furthermore, molecular docking analysis was performed to examine the potential biological activity against tumor-inducing proteins H-RASGTP and H-RASGDP, endorsing the antitumor efficacy of 2TFMBI.

Exploring the antiviral potency of γ-FP and PA compounds: Electronic characterization, non-covalent interaction analysis and docking profiling with emphasis on QTAIM aspects

As focuses on a set of pertinent compounds that incorporate a γ-substituted halophenol linkage with pentanamide (PA). The properties of these compounds were comprehensively assessed through various analytical techniques, including density functional theory (DFT) calculations, offering insights into their geometry and electronic energy gap characteristics. Charge delocalization and stability were explored via natural bond orbital (NBO) analysis. The chemical reactivity was further scrutinized by evaluating NBO, Molecular Electrostatic Potential (MEP), Hirshfeld surface analysis and Fukui functions. The compounds were found to exhibit stability attributed to a robust hydrogen bonding network, which was corroborated by Interaction Region Indicator (IRI) and Electron Density (ED) assessments. Additionally, pharmacological properties were predicted using the PASS (Prediction of Activity Spectra for Substances) server. Molecular docking studies suggested potential antiviral and antioxidant properties, particularly concerning carbonic anhydrase. The overall results imply that these compounds possess favorable drug-like characteristics and show promise for biological efficacy. The study also includes a 2D interaction profile image of the four most interacted proteins and a Ramachandran plot to elucidate the stereochemistry of a selected protein. Furthermore, the activities of 6FDM were investigated following a comprehensive literature survey, with detailed findings presented.

Two adamantan-1-amine-based scaffolds: Synthesis, crystallographic synthons, TD/DFT calculations, in-depth molecular docking/ADME/T simulations, and shedding light on antibacterial/fungal activities

This work synthesized and structurally characterized the two adamantan-1-amine-based compounds, C10H18N2O3 (1) and C21H23NO (2), reacting with adamantan-1-amine, copper nitrate and 2-hydroxy-1-napthaldehyde in methanol. 1 has a nitrate blue salt-like structure, while 2 has a yellow azomethine-bonded Schiff base. X-ray crystal structure divulges 1–2 crystallized orthorhombic (P212121) and monoclinic space groups (P21/c). In 1, the three nitrate O’s form H bonds with three amine H from three different adamantylamine (N-H∙∙∙O bonds), 2 adopts a keto-imine tautomeric form, shifting the -H from hydroxyl -O to imine -N. The crystal packing stability in 1 result from the coulombic energy between a cation (protonated amine) and an anion (nitrate), whereas in 2, dispersive energy dominates the crystal packing. Hirshfeld surfaces (HS) and 2D fingerprint plots visualize supramolecular contacts. DFT simulated IR/NMR spectrum and UV–vis in methanol were compared with experimental using TDDFT calculations. The AIM, NCI and HOMO-LUMO profiles substantiate the H-bonds classification. Espinosa's equation predicts that the H-bond strength for intra-molecular (2) and intermolecular (1) are −40.69 and −17.07 kJ/mol. The Fukui function, ESP, and NLO explore chemical reactivity locations and polarization characteristics. ADME/T prediction evaluates the drug-like properties. Molecular docking predicted antimicrobial potency against bacteria and fungus, confirmed further by experiments.

Synthesis, GCMS, spectroscopic, electronic properties, chemical reactivity, RDG, topology and biological assessment of 1-(3,6,6-trimethyl-1,6,7,7a-tetrahydrocyclopenta[c]pyran-1-yl)ethanone

The inclusion of the majority of heterocycle fragments in the pharmaceutical arena currently on drug discovery, combined with their inherent adaptability and distinctive physicochemical features, has established them as true pillars of therapeutic/medicinal chemistry. Besides from the medications, numerous others are being researched for their potential anti-carcinogenic behavior. In this current study, a newly synthesized TTCPE molecular structure from carbinol extract of Aeglemarmelos leaves has been confirmed by GC–MS results, and structural characteristics are reported. The quantum chemical simulated calculations were employed using a versatile basis set -B3LYP/6-311++G(d,p) approach. The optimized structure with the minimum energy confirmation was carried out using Potential scan energy (PES) analysis and the optimized with atom numbering scheme of TTCPE discovered strength of the bond parameters and compared with XRD data. Experimental and theoretical spectral characterizations were accomplished and the vibrational wavenumbers provide an affordable correlation with the experimental value. The UV–vis electronic spectra associated with the gas phase and various solvent-liquid phases were obtained by TD-SCF methods. The high stabilization energy E(2) value is 128.06 kcal/mol executed by the NBO method along with the lone pair of interaction types in the header composite. The MEP map, HOMO-LUMO- intermolecular charge transfer (ICT) was completed by gas and different solvents and their corresponding energy parameters were evaluated. Fukui function describes reactive sites on TTCPE that were investigated. The topological analysis of LOL, ELF, and RDG was performed. The five principles of Lipinski are used to perform drug-likeness qualities. Furthermore, a molecular docking technique was used to compare ligand to several protein inhibitor targets (1H8X, 6R7T, and 6DX5) and the corresponding parameters were calculated. As a result, the header composite identifies an alternative anticancer treatment agent.

Computational study of electronic excitations properties in solvents, molecular interaction energies, topological and biological properties of Ethyl 6-bromoimidazo[1,2-a]pyridine-2-carboxylate

The current study emphasis on the structural characterization, solvation effects on electronic, thermodynamical properties and biological studies of Ethyl 6-bromoimidazo[1,2-a]pyridine-2-carboxylate (E6BP2C) employing DFT technique. Utilising 6–311++G(d,p) source set in DFT/B3LYP method, optimization of the structure & geometrical parameters were acquired. The resulting augmented geometrical factors are then utilized with an appropriate scaling factor to scale the probable vibrational wavenumbers. The MEP map disclosed the locations of electrophilic & nucleophilic regions. To describe the chemical reactivity, FMOs and Fukui function assessments have both been used. Multiwave function has been utilized to investigate topological analysis (ELF, LOL & RDG) and electron - hole dispersal for the excited states has also been pondered. The absorption of maximum wavelengths has been estimated with a variety of solvents utilizing the TD-DFT method and a virtual UV–Visible spectrum. Additionally, the chemical's optical and stability properties were ascertained using computational NBO and NLO investigations. 1.8765E-30 and 1.2688E-29 correspondingly are the 1st order hyperpolarizability values for gas and water phases. Thermodynamic parameters have also been calculated for variable solvents. ADMET along with drug likeness were used to determine the biologic characteristics.

Singlet oxygen-mediated fluconazole degradation during the activation of chlorine dioxide with sulfite

Singlet oxygen (1O2)-mediated advanced oxidations have received considerable attention due to their strong capacity to resist the water matrix and high selectivity for organic pollutants. In this study, the activation of chlorine dioxide with sulfite (sulfite/ClO2 process) to effectively produce 1O2 was proposed to degrade fluconazole (FLC) and simultaneously control the formation of disinfection byproducts (DBPs). The results revealed that FLC could be rapidly degraded by 78.6 % within 10 s by the sulfite/ClO2 process. Radical quenching tests and electron paramagnetic resonance (EPR) measurements confirm that 1O2 produced by the cleavage of epoxides formed by the combination of triazole electron-rich groups in FLC with peroxymonosulfate (PMS) was the main active species in the sulfite/ClO2 process. The degradation of FLC was favored under alkaline conditions because of the fast electron transfer rate at higher pH values. The presence of chloride (Cl−), bicarbonate (HCO3−), and humic acid (HA) hindered the degradation of FLC mainly because they compete with PMS for the electron-rich groups produced by the reaction. The degradation intermediates of FLC were identified by UPLC‒MS/MS, and their transformation pathways were deduced by the condensed Fukui function (CFF) theory. Using sulfite/ClO2 as a pretreatment process to treat real potable water, aldehydes, ketones, carboxylic acids and other intermediates may be produced via the carboxylation and carbonylation reactions mediated by 1O2, therefore promoting the formation of DBPs during the following chlorination. This study provided a new perspective that while 1O2 is effectively produced in the sulfite/ClO2 process for contaminant degradation, the formation of DBPs during subsequent chlorination should be cautioned.