Quantum Chemical Analysis Research Articles

Adsorption behavior and quantum chemical analysis of surface functionalized polystyrene nano-plastics on gatifloxacin.

In this paper, the adsorption of gatifloxacin (GAT) by three types of polystyrene nano-plastics (PSNPs), including 400 nm polystyrene (PS), amino-modified PS (PS-NH2), and carboxyl-modified PS (PS-COOH) was studied and the adsorption mechanism were assessed. Experimental findings revealed that the equilibrium adsorption capacity of PSNPs to GAT followed the order PS-NH2 > PS-COOH > PS. The adsorption was regulated by both physical and chemical mechanisms, with intra-particle and external diffusion jointly controlling the adsorption rate. The adsorption process was heterogeneous, spontaneous, and entropy-driven. Sodium chloride (NaCl), alginic acid, copper ions (Cu2+), and zinc ions (Zn2+) inhibited adsorption, with Cu2+ and Zn2+ having the strongest effect on PS-NH2. Theoretical computations indicated that π-π and electrostatic interactions dominated PS adsorption of GAT, while PS-COOH and PS-NH2 adsorbed GAT through electrostatic interactions, hydrogen bonds, and van der Waals (vdW) forces. The surface electrostatic potential of PS-COOH and PS-NH2 was considerably higher than that of PS, with the maximum vdW penetration distance of GAT-PS-NH2 being 1.20 Å. This study's findings provide a theoretical foundation for the migration and synergistic removal of antibiotics, micro-plastics (MPs), and nano-plastics (NPs).

Piperine analogues as dual inhibitors for antibacterial and antiarthritic properties through impact of ligands optimization, docking and water solvation

The prevalence of bacterial diseases poses a significant challenge because of how they can develop resistance to antibiotics and evade the human immune system, highlighting the need for novel therapeutic approaches. Bacterial infection leads to the degradation of bone tissue and the development of arthritis. This study investigates the antibacterial and antirheumatic properties of piperine analogues. Computational analyses, including molecular docking quantum chemical studies and ADMET analysis, are performed to screen out potential inhibitory compounds. A library of 100 ligands is obtained from PubChem and subjected to virtual screening using various filters, including pharmacophore properties, molecular docking, and toxicity prediction, to identify potential candidates. Four compounds, P1-P4, are selected for further investigation using quantum chemical methods. These compounds are subjected to quantum chemical spectroscopic analysis, including UV–visible and IR spectra. The molecular geometries are fully optimized. HOMO and LUMO orbitals including their energies are calculated to estimate intermolecular charge transfer properties Molecular docking results revealed “compound P3 displayed the highest binding affinity to both proteins, with binding energies of 9.0 kcal/mol and 9.8 kcal/mol for FtsZ and Neutrophil collagenase proteins, respectively”. The analysis of 2D and 3D interactions between the selected compounds and both proteins reveals the formation of three important hydrogen bonds between ligand P3 and the FtsZ protein, as well as two hydrogen bonds between P3 and the Neutrophil collagenase protein. Additionally, ligand P4 forms three hydrogen bonds with the Neutrophil collagenase protein. The small energy gap of 3.85 eV between the HOMO and LUMO of the optimized molecule Neutrophil collagenase indicates that the compound is among the category of soft compounds and biologically more active. As new insights, for the first time, we performed a comparative analysis of the energies of the docked and optimized ligands that reveal the docked ligands always possess higher energies which might be considered as energy-penalty during the docking process. This energy penalty is found to be −24, −22, −26 and −32 kcal/mol for FtsZ and −169, −40, −35 and −39 Kcal/mol for Neutrophil collagenase P1-P4, respectively. The orbital energy gap further decreases in solvation with water and increases its chemical reactivity. Under the solvation effect of water as solvent, the quantum computational results indicated enhanced molecular solubility and stability, which are critical factors for bioavailability. The researchers suggested that the combination of increased reactivity and better solubility ensures that the drug performs more effectively in biological environments, making it a more potent inhibitor for bacterial infections and arthritis. The molecular geometries including bond lengths and bond angles of all studied compounds were also influenced in a solvent environment.

Stable, aromatic, and electrophilic azepinium ions: Design using quantum chemical methods.

Cyclic nitrenium ions containing five-membered and six-membered rings are available, however, the seven-membered cyclic nitrenium ions (azepinium ions) are rare. The chemistry of these species is related to their stability originating from the aromaticity due to 6π electrons. Very few theoretical and experimental studies have been conducted on the azepinium ions. Related clozapine and olanzapine cations (diazepinium ions) were observed during drug metabolism studies. In this work, quantum chemical analysis has been carried out to estimate the stability, aromaticity, and electrophilicity of several derivatives of azepinium ions. A few of the designed azepinium ions carry ΔES-T values in the range of 50 kcal/mol favoring singlet state; π donating groups at the 2nd position increase the singlet-triplet energy differences. Most of the substituents reduce the NICS(1) values compared to the parent system. Ring fusion with heterocyclic five-membered rings generally increases the aromaticity and the stability of the azepinium ion ring systems. The electrophilicity parameters estimated in terms of HIA, FIA, and ω values indicate that it is possible to fine-tune the chemical properties of azepinium ions with appropriate modulation.

A Reactivity Study of 4-Hydroxy-2H-chromene-2-thione and 4-Hydroxy-2H-thiochromene-2-thione with tert-Butyl Nitrite and Aromatic Amines: An Environmentally Benign Synthesis of New Hydrazone Derivatives

AbstractThe synthesis of biologically active coumarin-based hydrazone derivatives is achieved through a one-pot, three-component reaction of 4-hydroxy-2H-chromene-2-thiones with aniline derivatives and tert-butyl nitrite under solvent- and catalyst-free conditions in yields of 76–86%. Similarly, the reactions of 4-hydroxydithiocoumarins with aniline derivatives and tert-butyl nitrite under identical conditions provided the corresponding hydrazone products in 79–85% yield through a four-component reaction. It is observed in both cases that the C=S group at the C2 position is converted into a C=O moiety. However, the intermediate products derived from 4-hydroxydithiocoumarin react further with another aniline molecule leading to thioesters. 4-Hydroxy-2H-chromene-2-thione and 4-hydroxydithiocoumarin exhibit distinct reactivity pathways, resulting in the formation of two different types of product. In addition, quantum chemical analysis of the mechanistic steps show that this reaction is exergonic. This protocol offers broad substrate scope and tolerates various functional groups, leading to high product yields in short reaction times.

Quantum Chemical Analysis of the Molecular and Fragment Ion Formation of Butyrophenone by High-Electric Field Tunnel Ionization at Atmospheric Pressure.

The molecular ion M+· was observed when the liquid sample of butyrophenone was supplied using atmospheric pressure corona discharge (APCD). In contrast, the vapor supply resulted in the formation of the protonated molecule [M+H]+. The mass spectrum obtained with the liquid supply showed two distinctive fragment ions at m/z 105 and 120, resulting from α-cleavage and McLafferty rearrangement (McLR), respectively. The APCD spectrum showed peaks of M+· and the characteristic two fragment ions that were the same as the field ionization mass spectra of butyrophenone as reported by Chait et al. and Beckey et al. The formation of the molecular and fragment ions strongly indicated that high-electric field tunnel ionization (HEFTI) occurs by the HEF strength exceeding 108 V/m at the tip of the corona needle in APCD. The charge and spin density distributions of the molecular and fragment ions were analyzed by quantum chemical calculations using time-dependent density functional theory (TDDFT) and natural bond orbital (NBO) analysis.

Comparative analysis of tetravalent actinide Schiff base complexes: influence of donor and ligand backbone on molecular geometry and metal binding.

A series of isostructural early actinide AnIV complexes was synthesized in order to investigate the influence of a conjugated framework in the ligand backbone on An bonding. Therefore, the AnIV complexes [An(pyrophen)2] (An = Th, U, Np, and Pu) with the pure N-donor ligand bis(2-pyrrolecarbonylaldehyde)-o-phenylenediamine referred to as pyrophen, were synthesized and characterized. Solid state analysis via single-crystal X-ray diffraction (SC-XRD) reveals two sets of ligands binding in an almost orthogonal arrangement to the actinide center. For the larger actinides Th and U, the coordination sphere allows for additional coordination by a solvent molecule. Nuclear magnetic resonance spectroscopy (NMR) studies show the presence of highly symmetrical complexes in solution in good agreement with the solvent-free solid structures. While SC-XRD suggests mainly ionic binding, an analysis of paramagnetic NMR contributions and quantum chemical bond analysis hint towards significant covalency in the U, Np, and Pu compounds. This series of An complexes allowed for a thorough structural and theoretical comparison of a conjugated system to a closely related N-donor ligand (pyren)[1], as well as to the mixed N,O Schiff base ligands salophen (conjugated) and salen (non-conjugated).

Investigating the acceptor tuned effect on INPOD-based efficient D-π-A organic chromophores for optoelectronic utilization through quantum chemical analysis

In this study, the dye-sensitized solar cells and non-linear optical capabilities of newly designed ((E)-2-amino-5-((5-(4-p-tolyl-1,2,3,3a, 4,8 b-hexahydrocyclopenta [b]indol-7-yl)thiophen-2-yl)methylene)thiazol-4(5H)-one (INPOD)-based A1-A6 organic chromophores were examined. To create a D-π-A structure, the A1-A6 molecules were positioned on the electron donor, spacer, and acceptor, respectively. The use of hybrid functionals including PBEPBE, CAM-B3LYP, and MPW1PW91 was evaluated for the maximum absorption wavelength of INPOD. According to the calculated outcomes, MPW1PW91 exhibited λmax closest to INPOD. Consequently, the optical absorption spectra of A1-A6 were employed by this method to identify the key factors. The photovoltaic characteristics of these compounds in dye-sensitized solar cells were studied theoretically. The acceptor category affected the photovoltaic performance of A1-A6. Through the quantum chemical technique in time-dependent density functional theory methods, the electronic charge distribution and intramolecular charge transfer inside the A1-A6 were found. Time-dependent density functional theory calculations revealed that all A1-A6 had a λmax, that was greater than the INPOD (437 nm) in the range of 564–806 nm. A6 demonstrated an electron reorganization energy of 0.2340 eV, while a hole reorganization energy of 0.1006 eV. These values represent the maximum mobility of holes and electrons among all values. Additionally, the open circuit voltage was calculated after coupling each compound with a PTB7-Th. By the Voc of 2.10, 2.06, 2.22, and 2.08 eV, the A1, A3, A4, and A5 dyes produced the best results, respectively. The A1-A6 sensitizers were used to derive the non-linear optical properties of the dipole moment, polarizability, and first-order hyperpolarizability. It was noticed from the calculated results that the A2 and A6 molecules have the best options for non-linear optical activity. It tested how well the A1-A6 dyes performed in terms of charge transfer, dye regeneration, electron injection driving force, light harvesting efficiency, transition density matrix, molecular electro-potential, and density of states. The computed result showed that A2 and A6 chromophores are excellent candidates for dye-sensitized solar cells. Finally, those dye derivatives would certainly work effectively as tuning-A in optoelectronic applications.

Extraction of fucoidan and alginate from Sargassum thunbergii using dimethylamine solution: Insights into the process and mechanism

The utilization of algal ingredients for producing functional products has garnered significant attention. Furthermore, increasing the yield of polysaccharides has become a crucial point. In this work, the efficiencies of two-step extraction and co-extraction were compared, and dimethylamine solution was selected as the optimal extractant. Under the optimum extraction conditions (temperature of 75.00 °C, time of 3.15 h, liquid-solid ratio of 35.00 mL/g) determined by response surface methodology, the yield of alginate was 16.05 ± 0.37 % and the yield of fucoidan was 2.85 ± 0.08 %. Kinetic analysis of the extraction process was conducted using the shrinking core model, elucidating the rate and mechanism of product release. Additionally, it was demonstrated that the dimethylamine solution could be recycled for five times with stable extraction performance. The extraction mechanism was further analyzed by quantum chemical calculations, providing theoretical support for the extraction process of the products. The above results demonstrated that the higher yield of products extracted with dimethylamine was confirmed through experimental and quantum chemical analysis. Overall, this study provides a new perspective on the extraction of alginate and fucoidan from seaweed.

The Role of the Nitro Group on the Formation of Intramolecular Hydrogen Bond in the Methyl Esters of 1-Vinyl-Nitro-Pyrazolecarboxylic Acids

All reactions involving the nitrogen atom in 3(5)-substituted pyrazoles inevitably lead to a mixture of N-substituted 3- and 5- isomers due to tautomerism. The position of substituent can affect the behavior of N-vinyl isomers, in particular, the ability of some functional groups to form =C-H...O or =C-H...N weak hydrogen bonding type interaction with α-hydrogen of vinyl group due to steric reasons. Moreover, the additional substituents in the pyrazole ring can further influence the possibility and nature of specific intramolecular interactions. Here we have shown the effect of the nitro group on the formation of hydrogen bonds in methyl esters of 1-vinyl-4-nitro-3(5)- and 1-vinyl-5-nitro-3(5)-pyrazole carboxylic acids. A comprehensive study, including synthesis, quantum chemical calculations, NMR and XRD analysis, allowed to conclude that, contrary to expected, in the methyl ester of 1-vinyl-4-nitro-5-pyrazolecarboxylic acid, the formation of a planar conformation is unfavorable, preventing formation of a classical hydrogen bond. On the other hand, there is a hydrogen bond between the nitro group and vinyl group in 1-vinyl-5-nitro-pyrazolecarboxylic acids.

Optoelectronic Properties of Triply Twisted Möbius Carbon Nanobelt and the Design of Its Isomeric Nanomaterials

The triply twisted Möbius carbon nanobelt (TMCNB) possesses an extremely distinctive geometric and electronic structure and therefore is anticipated to demonstrate outstanding optical properties. In this paper, through integrating quantum chemical calculations and wave function analysis approaches, in-depth studies are conducted on the one-photon absorption (OPA) and two-photon absorption (TPA) characteristics, aromaticity, and circular dichroism of the TMCNB. Inspired by this structure, we further deform it to construct a novel structure, MCNB2, and verify the stability of this structure, thereby confirming its rationality. Since variations in structure will result in dissimilar optical properties, we also undertake theoretical analyses on the absorption properties and circular dichroism of MCNB2. The outcomes of this study offer a significant theoretical foundation for the design and construction of chiral optoelectronic materials.

A self-assembled layer on titanium surface via silane coupling of chlorogenic acid and strontium chelate improves the osteogenic potential in a high-glucose environment

Bioactive coatings on titanium surfaces represent a crucial strategy to enhance the success rate of titanium implants in diabetic patients. In this study, a chelate comprising chlorogenic acid (CGA) and strontium (Sr) was synthesized and subsequently immobilized onto titanium surface through aminoethyl-aminopropyltrimethoxysilane (AEAPTMS) coupling, wherein AEAPTMS was selected from four silanes based on quantum chemistry analysis. This novel coating was characterized by XPS, SEM, contact angle measurements, and friction experiments, and its effects on cell adhesion, proliferation, osteogenic differentiation, and mitochondrial function in a high-glucose environment were evaluated by comparison with the surface treatments of none, alkali thermal treatment, and physically immersed CGA&Sr solution. It was proven that CGA&Sr could be grafted onto the titanium surface by AEAPTMS coupling, via Si-O bonds and -NH-C = O- bonds at the two ends of AEAPTMS. Furthermore, it provided satisfactory friction resistance and hydrophilicity, as well as improvement in proliferation, adhesion, and osteogenic mineralization of MC3T3-E1 cells in a high-glucose environment. The AEAPTMS-CGA&Sr coating significantly enhanced the osteogenic potential of cells by upregulating the expression levels of key osteogenesis-related genes such as—OCN, OSX, ALP, Runx2, and COL-1 and promoted the secretion of osteogenesis-related proteins. Mitochondrial dynamics analysis showed that CGA&Sr effectively restored hyperglycemia-induced alterations in mitochondrial dynamics and function by modulating the downregulation of mitochondrial fission genes Fis1 and Drp1, upregulating fusion genes Mfn1 and Mfn2, promoting recovery of mitochondrial membrane potential, and eliminating reactive oxygen species. The study results suggested that the AEAPTMS-CGA&Sr coating might be a promising strategy for modifying titanium implants for tolerance to a high-glucose environment.

Unveiling the therapeutic potential of Canavalia rosea leaves: Exploring antioxidant, anti-inflammatory, anti-arthritic, and cytotoxic activities through biological and molecular docking evaluation with DFT analysis

BackgroundCanavalia rosea is a common tropical seacoast flowering plant from the family of Fabaceae which is reported as bay bean and coastal jack bean; has a wide range of therapeutic and nutraceutical properties. AimThe present research aims to explore some pharmacological insights of the methanol extract C. rosea of leaves (MECR) and its chloroform fraction (CFCR) and n-hexane fraction (NFCR) through in-vitro and in-silico approaches. MethodsDifferent fractions of C. rosea were subjected to ferric reduction assay and total phenolic and flavonoid content assay to explore their antioxidant potential. The anti-inflammatory activity was assessed on the hypotonic-induced human erythrocyte-lysis model, while the protein denaturation method was applied for screening anti-arthritis properties of plant extract; and the cytotoxic activity was evaluated by brine shrimp lethality bioassay. In the in-silico study, molecular docking, pass prediction and ADME/T, analysis was used to investigate anti-arthritic, anti-inflammatory, antioxidant and cytotoxic potency of five selected compounds of C. rosea. Finally, the quantum chemical density functional test analysis was applied to investigate the chemical and physical properties of those compounds. ResultsAll the soluble organic extracts of C. rosea demonstrated moderate toxicity with strong antioxidants potential, in which MECR manifested the peak level of scavenging activity (2.49) on ferric reduction assay. MECR, CFCR & NFCR significantly protected lysis of human erythrocyte membrane induced by hypotonic solution, whereas MECR and CFCR were exhibited partially equal inhibitory activity. The in-vitro anti-arthritis assay, MECR, NFCR and CFCR showed strongly significant (p˂0.001) inhibitory potency at 500 μg/mL & 1000 μg/mL concentrations. The molecular docking simulations revealed strong binding of all compounds to specific receptors, with Rutin showing the highest biological reactivity followed by Daucosterol, β-Sitosterol, Stigmasterol, and Guanidine. All the compounds showed favorable reactivity patterns, with O and H atoms poised for nucleophilic and electrophilic attacks in chemical density functional calculations. ConclusionThe recent investigation suggests that C. rosea could have the potential source of antioxidant, anti-inflammatory, anti-arthritis and cytotoxic activity, prompting further investigation into their mechanisms.

Characterization and antimicrobial activity of essential oils extracted from lemongrass (Cymbopogon flexuosus) using microwave-assisted hydro distillation.

Lemongrass (Cymbopogon flexuosus) essential oil (LGEO) contains α-citral, β-citral and other phytochemicals extracted using various methods. This research extracted essential oils using steam distillation (SD) and microwave-assisted hydro distillation (MAHD) to maximize quantity and purity. LGEO was tested for antibacterial properties. LGEO was extracted using SDand compared to MAHD output based on oil production andchemical composition. We performed GCMS to characterize LGEO. Fourier transform infrared spectroscopy (FTIR) used for quantum chemical analysis. Spectroscopic analysis showed that SD extracted secondary metabolites (ethyl-linalool, isogeranial, β-citral, α-citral, geranyl acetate, and caryophyllene) yielded 9.7 %, 11.5 %, 35.4 %, 13.4 %, 6.4 %, and 6.4 %, respectively, while MAHD yielded 10.2 %, 13.4 %, 43.2 %, 17.3 %, 6.9 %, and 7.3 %. MAHD extracted α and β citral content was better than SD extraction technique. FTIR spectroscopy and quantum chemistry analysis showed extracted oil chemical composition, electronic structure of α and β citral isomers. In the disc-diffusion experiment, both extracts were effective against Gram-positive and Gram-negative bacteria and harmful fungi. LGEO from SDand MAHD extraction (30 mg/mL) demonstrated disc diffusion assay antibacterial efficacy against microorganisms. The two extracts effectively inhibited microorganisms with MIC values of 3.75 and 7.5 μg/mL. It can be concluded that, LGEO have greater antimicrobial activity in MAHD extraction.

Synthesis of new binary trimethoxyphenylfuran pyrimidinones as proficient and sustainable corrosion inhibitors for carbon steel in acidic medium: experimental, surface morphology analysis, and theoretical studies

In this study, synthesis and assessment of the corrosion inhibition of four new binary heterocyclic pyrimidinones on CS in 1.0 M hydrochloric acid solutions at various temperatures (30–50 °C) were investigated. The synthesized molecules were designed and synthesized through Suzuki coupling reaction, the products were identified as 5-((5-(3,4,5-trimethoxyphenyl)furan-2-yl)methylene)pyrimidine-2,4,6(1H,3H,5H)-trione (HM-1221), 2-thioxo-5-((5-(3,4,5-trimethoxyphenyl)furan-2-yl)methylene)dihydropyrimidine-4,6(1H,5H)-dione (HM-1222), 1,3-diethyl-2-thioxo-5-((5-(3,4,5-trimethoxyphenyl)furan-2-yl)methylene)dihydropyrimidine-4,6(1H,5H)-dione (HM-1223) and 1,3-dimethyl-5-((5-(3,4,5-trimethoxyphenyl)furan-2-yl)methylene)pyrimidine-2,4,6(1H,3H,5H)-trione (HM-1224). The experiments include weight loss measurements (WL), electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization (PDP). From the measurements, it can be shown that the inhibition efficiency (η) of these organic derivatives increases with increasing the doses of inhibitors. The highest η recorded from EIS technique were 89.3%, 90.0%, 92.9% and 89.7% at a concentration of 11 × 10−6 M and 298 K for HM-1221, HM-1222, HM-1223, and HM-1224, respectively. The adsorption of the considered derivatives fit to the Langmuir adsorption isotherm. Since the ΔGoads values were found to be between − 20.1 and − 26.1 kJ mol−1, the analyzed isotherm plots demonstrated that the adsorption process for these derivatives on CS surface is a mixed-type inhibitors. Scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDX), atomic force microscope (AFM) and Fourier- transform infrared spectroscopy (FTIR) were utilized to study the surface morphology, whereby, quantum chemical analysis can support the mechanism of inhibition. DFT data and experimental findings were found in consistent agreement.Graphical

Elucidating the Photophysics and Nonlinear Optical Properties of a Novel Azo Prototype for Possible Photonic Applications: A Quantum Chemical Analysis.

The photophysics and nonlinear optical responses of a novel nitrothiazol-methoxyphenol molecule were investigated using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods with the polarizable continuum model to take the solvent effect into account. Special attention is paid to the description of the lowest absorption band, characterized as a strong π → π* state in the visible region of the spectrum. The TD-DFT emission spectrum analysis reveals a significant Stokes shift of more than 120 nm for the π → π* state in gas phase condition. The results show a great influence of the solvent polarity on the nonlinear optical (NLO) response of the molecule. Specifically, the second harmonic generation hyperpolarizability β(-2ω; ω, ω) shows a large variation from gas to aqueous solvent (82 × 10-30 to 162 × 10-30 esu), exhibiting notably higher values than those reported for standard compounds such as urea (0.34 × 10-30 esu) and p-nitroaniline (6.42 × 10-30 esu). Furthermore, a two-photon absorption analysis indicates a large cross-section (δ2PA = 77 GM) with superior performance compared to several dyes. These results make the molecule quite interesting for nonlinear optics.

Assessment of Warionia saharea Essential Oil as a Green Corrosion Inhibitor for Mild Steel in HCl: Experimental and Computational Studies

The objective of this research work is the study of the inhibitory effect of Warionia saharea essential oil (WSEO) on the corrosion of mild steel (MS) in molar HCl solution, employing both experimental and theoretical methods. This inhibitory effect (IE) has been evaluated by using a combination of weight loss measurements (LW) and various electrochemical methods, such as open circuit potential (OCP), potentiodynamic polarization (PDP) and electrochemical impedance spectroscopy (EIS) experiments. The LW results indicated that IE increased with inhibitor concentration, reaching 83.34% at 3.00 g/L. The PDP analysis suggested that WSEO functions as a mixed inhibitor, while in the EIS results the Rct values increased with inhibitor concentration to reach 165.8 Ω cm2 at 2.00 g/L, suggesting a defensive film formation by WSEO molecules over the metallic surface. The thermodynamic study demonstrated that the WSEO molecules adsorption on the MS surface followed a Langmuir isotherm, involving mixed physical and chemical (physicochemical) adsorption on the MS surface. Theoretical methods, including density functional theory (DFT) and molecular dynamics (MD) simulations, were employed to elucidate the inhibition mechanisms of the three main components of WSEO. The quantum chemical analysis, using density functional theory (DFT) and molecular dynamics (MD) simulations, showed a low ΔEgap value of 6.30 eV and a low adsorption energy (Eads) value on an Fe (110) substrate of −258 Kcal/mol for (E)-Nerolidol, indicating the significant contribution of this molecule to the overall corrosion inhibition effect of WSEO. The scanning electron microscope (SEM) analysis verified the presence of a protective film formed by the inhibitor on the MS surface. This study highlights the potential of WSEO as a sustainable and green corrosion inhibitor in acidic environments.

Computational Screening of T-Muurolol for an Alternative Antibacterial Solution against Staphylococcus aureus Infections: An In Silico Approach for Phytochemical-Based Drug Discovery.

Staphylococcus aureus infections present a significant threat to the global healthcare system. The increasing resistance to existing antibiotics and their limited efficacy underscores the urgent need to identify new antibacterial agents with low toxicity to effectively combat various S. aureus infections. Hence, in this study, we have screened T-muurolol for possible interactions with several S. aureus-specific bacterial proteins to establish its potential as an alternative antibacterial agent. Based on its binding affinity and interactions with amino acids, T-muurolol was identified as a potential inhibitor of S. aureus lipase, dihydrofolate reductase, penicillin-binding protein 2a, D-Ala:D-Ala ligase, and ribosome protection proteins tetracycline resistance determinant (RPP TetM), which indicates its potentiality against S. aureus and its multi-drug-resistant strains. Also, T-muurolol exhibited good antioxidant and anti-inflammatory activity by showing strong binding interactions with flavin adenine dinucleotide (FAD)-dependent nicotinamide adenine dinucleotide phosphate (NAD(P)H) oxidase, and cyclooxygenase-2. Consequently, molecular dynamics (MD) simulation and recalculating binding free energies elucidated its binding interaction stability with targeted proteins. Furthermore, quantum chemical structure analysis based on density functional theory (DFT) depicted a higher energy gap between the highest occupied molecular orbital and lowest unoccupied molecular orbital (EHOMO-LUMO) with a lower chemical potential index, and moderate electrophilicity suggests its chemical hardness and stability and less polarizability and reactivity. Additionally, pharmacological parameters based on ADMET, Lipinski's rules, and bioactivity score validated it as a promising drug candidate with high activity toward ion channel modulators, nuclear receptor ligands, and enzyme inhibitors. In conclusion, the current findings suggest T-muurolol as a promising alternative antibacterial agent that might be a potential phytochemical-based drug against S. aureus. This study also suggests further clinical research before human application.

Interaction of 2-unsubstituted imidazole N-oxides with electron-deficient olefins: a quantum chemical analysis

Interaction of 2-unsubstituted imidazole N-oxides with electron-deficient olefins: a quantum chemical analysis

Density, Viscosity, Spectra and Quantum Chemistry Analysis of Dimethyl Sulfoxide and Ethylene Glycol Propyl Ether Mixtures

Density, Viscosity, Spectra and Quantum Chemistry Analysis of Dimethyl Sulfoxide and Ethylene Glycol Propyl Ether Mixtures

Quantum Chemical Stability Analysis of Phthalocyanine Metal One-Dimensional Polymers with Bidentate Ligands.

The combination of metal-phthalocyanine complexes and axially coordinated organic molecules into polymer chains presents a significant challenge in the synthesis of hybrid materials. A calculated structure for one-dimensional coordinate polymers with N-donor ligands using ab initio (PM6) and DFT (LanL2Dz) methods is presented. DFT methods have shown that there is a linear, one-dimensional structure without distorted geometry for the two bipyridine ligands. The components of the proposed polymers consist of square-planar Zn complexes of phthalocyanine (PcZn) connected via bridging ligands (L). Electronic properties of the monomer PcZnL of zinc phthalocyanine with bidentate ligands have been analyzed using calculations based on density functional theory (B3LYP6-31G(d,p)). Molecular orbital calculations show that this connection between the metallomacrocycle and the conjugated ligand results in a small energy gap, promising molecularly active materials as conductors. The crystallographic reports indicate that obtaining this kind of polymer with the participation of Pc Zn and bidentate ligands is possible.