Investigation of the site-specific binding interactions and sensitivity of ochratoxin with aluminum nitride (Al12N12) nanoclusters. An intuition from Quantum Chemical Calculations

interaction of nitrogen ([email protected]), oxygen ([email protected]), and chlorine ([email protected]) with the surface of an aluminum nitride (Al12N12) nanocluster. The DFT/PBE0-D3/aug-cc-pVDZ approach was heavily utilised in the computations of the quantum electronic structural characteristics, interaction energies, and sensing parameters. Fascinatingly, the results showed that [email protected], with a value of 2.04 eV, possessed a higher energy gap, making it the most stable among the spatial orientations. Meanwhile, [email protected] had the lowest energy gap of 1.55 eV, making it the least stable and more reactive compound. More so, the natural bond analysis (NBO) analysis indicated that [email protected] has the highest energy of perturbation among adsorption atoms. However, a decrement was observed in the energy value for [email protected], [email protected], and [email protected] with energy values of 1.55, 1.82, and 2.04 eV, respectively, compared to the energy gap value of 2.37 eV of the Al12N12 nanocluster. Also, the adsorption study showed that [email protected] interaction had the greatest negative adsorption energy of -2.466 eV and thus, possesses the fastest recovery time of 3.3E-158 s. The recovery time for [email protected] was 1.6E-156 s, and the least responsive was [email protected] with a recovery time of 1.94E-86. [email protected] indicated the fastest response with a time of 1.616 s, followed by 1.757 s for [email protected], and the least responsive was [email protected] with 1.881 s. Thus, it can be inferred that [email protected] is the most preferred spatial orientation and interaction site of ochratoxin upon interaction with the AlN surface due to its high adsorption energy, stability, perturbation energy, and recovery time. Using the aforementioned method, this study provides valuable insights into the interactions of Ochra with the AlN surface and its potential as a sensing materia

Hydrazineylidene-3-oxopropanal derivatives as antiviral agents for treatment of HBV and HCV: Experimental, DFT, and molecular docking studies

In this study, two derivatives of hydrazineylidene-3-oxopropanal: chlorophenyl (CPHO) and Nitrophenyl (NPHO) substituted hydrazineylidene compounds were synthesized, spectroscopically characterized using (FT-IR, UV, and NMR), and theoretically modelled as a potential drug for the treatment of antiviral hepatitis (HBV and HCV) using in-sillico molecular docking approach. Electronic structure investigation based on density functional theory (DFT) at the B3LYP/6- 311++G(d,p) level of theory was conducted for the investigation of the structural, reactivities, and electronic properties of the studied compounds. The FT-IR analysis in gas, water, ethanol and DMSO indicates a maximum stretching vibrations frequencies of C-H in NPHO between 3249.38 to 3254.77 cm-1 and 3236.04 to 3240.66 cm-1 for CPHO, N-H for NPHO is 3309.81 to 3336.37 cm-1, and CPHO is 3330.11 to 3331.18 cm-1, C=O in NPHO to be 1685.55 to 1705.60 cm-1, and 1700.31 to 1679.15 cm-1 for CPHO. The C-N stretching vibrations in NPHO were 1519.98 to 1562.06 cm-1 and 1430.05 to 1460.33 cm-1 for CPHO. The UV-Vis analysis indicates that NPHO wavelength absorption spectrum showed high excitation energy bands between 369.74 to 440.60 nm and CPHO at 178.95 to 434.08 nm. The highest stabilization energy of NPHO is LP (1) N12 donor and LP*(1) H10 acceptor with a value of 417.54 kcal/mol compared to πC17 - O18 donor and π*C19 - C28 acceptor with a value of 108.33 kcal/mol for CPHO. The molecular binding affinity of CPHO and NPHO had a high mean binding affinity of -5.83 and -6.05 kcal/mol, compared to the standard antiviral drugs with -5.00 kcal/mol. Therefore, the compounds show excellent reactivity based on the electronic structure, spectroscopic characterization and represent a potential antiviral agent treatment for HBV and HCV

Cytotoxic and phytochemical screening of Solanum lycopersicum–Daucus carota hydroethanolic extract and in silico evaluation of its lycopene content as anticancer agent

This article explores the potential of a specific functional food mix containing lycopene, a pigment found in tomatoes, for its role in cervical cancer prevention and treatment. The article assesses the cytotoxic effects on cervical cancer cells and conducts molecular docking analysis to understand the biological activities and binding interactions of lycopene. The formulations are analysed for their phytochemical profile, and their in vitro antioxidant activities are evaluated using spectrophotometric methods. Cytotoxicity tests on cervical cancer cells demonstrate that the ethanol extract of tomatoes exhibits the highest cytotoxic inhibition (40.28%), while carrots show minimal cytotoxic effects. Moreover, the lycopene extract exhibits dose-dependent cytotoxicity, with the highest concentration (1,000 μg/mL) displaying remarkable inhibition (74.2%). Molecular docking analysis indicates favourable interactions between lycopene and the pro-apoptotic protein BAX 1, suggesting its potential to induce apoptosis in cervical cancer cells, but camptothecin demonstrated stronger interactions. Molecular dynamics simulations confirm the stability of lycopene–protein complexes throughout the 100 ns simulation, supporting their potential as anticancer agents. Overall, the study highlights the cytotoxic effects of tomato–carrot food extracts and lycopene on cervical cancer cells. Molecular docking reveals the potential of lycopene to induce apoptosis through interactions with BAX 1. The stability analysis of lycopene–protein complexes further supports its anticancer properties. These findings enhance our understanding of the molecularmechanisms underlying the anticancer effects of lycopene and provide insights for future research on novel chemopreventive strategies for cervical cancer. However, further in vivo and clinical studies are warranted to validate the efficacy and safety of lycopene-based interventions

Single metal-doped silicon (Si59X; X = Nb, Mo, Y, Zr) nanostructured as nanosensors for NNitrosodimethylamine (NDMA) pollutant: Intuition from computational study

The present work examines the efficacy of metal-doped silicon (Si59X; X = Nb, Mo, Y, Zr) nanocages as an efficient nanosensors for NNitrosodimethylamine (NDMA). A suitable computational approach employing the exchange-correlation functional (PBE) along the Lanl2DZ basis set was utilized to this end to investigate the potential of silicon nanostructure, doped transition metal as a detector for NDMA. To comprehend the nature of the interaction between the nanostructure and adsorbate (NDMA), diverse computational descriptors including the adsorption energy of interaction, electronic attributes of the surfaces, sensing mechanism and recovery time of the modelled nanostructures were examined. The results show that doping all Si60 fullerene nanostructure with transition metals (Nb, Mo, Y, and Zr) enhanced the sensing attributes of the nanostructure towards NDMA. The average adsorption energy was calculated to be − 169.43 kcal/mol. The doped metals were also observed to influence the surface conductivity and binding affinity; the obtained adsorption energy was found to decrease with the doping of Zr metal whereas an increase was observed in the case of Nb doping. Other molecular descriptors also pointed out favourable results and affirmed the suitability of the surfaces to detect NDMA. Moreover, the recovery of NDMA from the surfaces was calculated to be in the milliseconds’ range and therefore suggests the recyclability of the surfaces. Finally, classical MD simulations affirmed the stabilities of the surfaces and disclosed that adsorption the adsorbate does not result in considerable deformation of the modelled surfaces. It is, therefore, concluded that the modelled surfaces could be further explored as potential candidates for the construction of amperometric nanosensors

Adsorption mechanism of AsH3 pollutant on metal-functionalized coronene C24H12-X (X = Mg, Al, K) quantum dots

Inorganic arsenic compounds are frequently found to occur naturally or as a result of mining in soils, sediments, and groundwater. Organic arsenic exists mainly in fish, shellfish, and other aquatic life and as a result of this, it may be contaminated in edible consumables such as rice and poorly purified drinking water. Exposure to this toxic gas can cause severe lung and skin cancer as well as other related cancer cases. Therefore, the need to develop more efficient sensing/monitoring devices to signal or detect the presence of excessive accumulation of this gas in our atmosphere is highly demanding. This study has effectively employed quantum mechanical approach, utilizing density functional theory (DFT) to investigate the nanosensing efficacy of metal-decorated coronene quantum dot (QD); (CadecQD, AldecQD, KdecQD, and MgdecQD) surface towards the efficient trapping of AsH3 gas molecule in an attempt to effectively detect the presence of the gas molecule which would help in reducing the health risk imposed by the AsH3. The result obtained from the electronic studies reveals that the engineered molecules interacted more favorably at the gas and water phase than other solvents, owing to their varying calculated adsorption energies (Eads). It was observed that the decoration of potassium and aluminum into the QD surface enhanced the adsorption process of AsH3 gas onto KdecQD and AldecQD surfaces with a comparably moderate level of stability exhibited by the said systems, which is evidently shown by the excellent energy gap (Eg) of 6.9599 eV and 7.3313 eV respectively for the aforementioned surface

Single crystal investigation, spectroscopic, DFT studies, and in-silico molecular docking of the anticancer activities of acetylacetone coordinated Re(I) tricarbonyl complexes

DATA AVAILABILITY : Data will be made available on request.Please read abstract in the article.The National Research Foundation of South Africa, Tshwane University of Technology, and the University of Pretoria.http://www.elsevier.com/locate/icahj2024ChemistryNon

Reactivity and Structural Investigation of Tetrahydroneoprzewaquinone A as an Anti- Inflammatory Agent: An Experimental and Molecular Modeling Perspective

This intriguing study aimed to explore the reactivity and structural investigation of (3R,3′R)-2,2′,3,3′-tetrahydroneoprzewaquinone A (THNPQ A) as a potential antiinflammatory agent. Substantially, the electronic properties were investigated using LanL2DZ, 6-311++G (d,p), and STO-3G basis sets, with electronegativity values of 7.9816, 6.3038, and 5.0166 eV, respectively. The natural bond orbital (NBO) analysis calculations of optimization energies revealed that LanL2DZ had the highest stabilization energy (526.65 kcal/mol) for the interaction between πC8-C9 and πC3-C4. Regarding nonlinear optical (NLO) properties, 6-311++G (d,p) exhibited the highest averaged polarizability and first-order hyperpolarizability values, while the polarizability anisotropies Δtotal followed the order 6-311++G (d,p) (65.2054 a.u.) > LanL2DZ (42.8782 a.u.) > STO-3G (29.9349 a.u.). Analysis of the density of states (DOS) and orbital contribution showed that 6-311++G (d,p) had the highest density peaks at both the highest occupied molecular orbital (HOMO) (–0.5 a.u.) and the lowest unoccupied molecular orbital (LUMO) (0.00 a.u.). The condensed dual descriptors indicated minimal variations in the fA– and fA+ values, with an increase in ΔfA, fA–, and fA+ values following the order STO-3G > LanL2DZ > 6-311++G (d,p). The sites for potential nucleophilic attack were identified as O11, O12, O36, and O37, which exhibited the highest values with the STO-3G basis set. Empirical evidence from in vitro inhibition assays unequivocally validates the potent anti-inflammatory activity of THNPQ A. Particularly noteworthy is its exceptional binding affinity, surpassing that of diclofenac. By establishing conventional hydrogen bonds with the glycine of COX-I and histidine of COX-II, THNPQ A exhibits remarkable potential as an effective agent for combating inflammation. These findings boldly emphasize the promising therapeutic prospects of THNPQ A in the field of antiinflammatory treatment, positioning it as a compelling candidate for further investigation and development

Influence of solvation on the spectral, molecular structure, and antileukemic activity of 1-benzyl-3-hydroxy-2-methylpyridin-4(1H)-one

DATA AVAILABILITY : No data was used for the research described in the article.This research focuses on the synthesis, X-ray crystallography, spectral characterization, and the influence of solvents on electronic molecular properties, vibrational analysis, and electronic excitation along with molecular modeling investigation of 1-benzyl-3-hydroxy-2-methylpyridin-4(1H)-one (BHM) as a potential anti-cancer agent. The electronic properties were investigated using density functional theory (DFT) computation at the B3LYP-GD3BJ/6–311++G(d,p) level in different electronic media: acetone, chloroform, ethanol, and water. The experimental wavenumbers of the 19 most pronounced infrared active bonds juxtaposed by the theoretical wavenumbers in four solvents namely acetone, chloroform, ethanol, and water with their corresponding theoretical intensities. Hirshfeld surface analysis reveals the major intermolecular interactions in the molecule are H⋯H, C⋯H, and O⋯H. The energy gap obtained from the four different solvents (acetone, chloroform, ethanol, and water) shows that BHM has higher reactivity in chloroform with an energy gap of 2.8055 eV as compared to acetone (2.8979 eV), ethanol (2.9035 eV) and water (2.9225 eV). In-silico molecular modeling showed that BHM possesses good anticancer potency with computed mean binding affinities of −3.8, −5.3, and −4.7 for the different tested leukemic targets and therefore, suggesting the applicability of BHM as an effective therapeutic agent for cancer.The National Research Foundation South Africa, Tshwane University of Technology and the University of Pretoria.http://www.elsevier.com/locate/molliqhj2024ChemistrySDG-03:Good heatlh and well-bein

Anti-inflammatory biomolecular activity of chlorinated-phenyldiazenyl-naphthalene-2- sulfonic acid derivatives: perception from DFT, molecular docking, and molecular dynamic simulation

In this study, two novel derivatives of naphthalene-2-sulfonic acid: 6-(((1S,5R)-3,5- dichloro-2,4,6-triazabicyclo [z3.1.0]hex-3-en-1-yl)amino)-5-((E)- phenyldiazenyl)naphthalene-2-sulfonic acid (DTPS1) and (E)-6-((4,6-dichloro-1,3,5- triazine2-yl)amino)-4-hydroxy-3-(phenyldiazenyl)naphthalene-2-sulfonic acid (DTPS2) have been synthesized and characterized using FT-IR, UV-vis, and NMR spectroscopic techniques. Applying density functional theory (DFT) at the B3LYP, APFD, PBEPBE, HCTH, TPSSTPSS, and ωB97XD/aug-cc-pVDZ level of theories for the electronic structural properties. In-vitro analysis, molecular docking, molecular dynamic (MD) simulation of the compounds was conducted to investigate the anti-inflammatory potential using COXs enzymes. Docking indicates binding affinity of −9.57, −9.60, −6.77 and −7.37 kcal/mol for DTPS1, DTPS2, Ibuprofen and Diclofenac which agrees with invitro assay. Results of MD simulation, indicates sulphonic group in DTPS1 has > 30% interaction with the hydroxyl and oxygen atoms in amino acid residues, but > 35% interaction with the DTPS2. It can be said that the DTPS1 and DTPS2 can induce inhibitory effect on COXs to halt biosynthesis of prostaglandins (PGs), a chief mediator of inflammation and pain in mammals. Communicated by Ramaswamy H. Sarm

Antibacterial Potential of Trihydroxycyclohexa-2,4-Diene-1- Carboxylic Acid: Insight from DFT, Molecular Docking, and Molecular Dynamic Simulation

In this study, (z)-5-((3-(2,3-dihydroxyphenyl) acryloyl) oxy)- 1,3,4-trihydroxycyclohexa- 2,4-diene-1-carboxylic acid (chlorogenic acid) was isolated and characterized using UVVisible, 1H NMR and 13C NMR, FT-IR, along with detailed investigation using density functional theory (DFT), in-silico molecular docking, and molecular dynamics (MD) simulation. Results from DFT calculation indicates that the titled compound is very stable with energy gap of 3.7–7.8 for variable functionals, and similarly, the structural parameters show very close agreement with X-ray data for bond lengths and angles. The FT-IR spectrum results revealed stretching vibration O–H (3366 cm−1), C=O (1689 cm−1), C–H (1636, 1606, 1522, and 1442 cm−1), C–O (1192 and 1122 cm−1). The drug-likeness analyses and ADME studies showed drug-likeness ability and good oral behavior of the investigated compound as it obeys Lipinski, Ghose, Veber and Egan rules. Hepatotoxic and immunotoxic activities were indicated for the toxicity/toxicological endpoints of the studied compound. The molecular docking indicates a binding affinity of −8.30 and 9.5 kcal/mol for the titled compound, which is higher than the standard drug. From the molecular dynamic simulation results, chlorogenic-2H14 (complex B) revealed variations in RMSD values of less than 3Å, indicating that the protein structure underwent minor conformational changes throughout the simulation. Chlorogenicprotein complexes had average RGyr values of 3.704 − 4.907Å, which indicates compaction during the simulation. Therefore, it can be said that the titled compound has potential to be effective as an agent for cholera management, and the results obtained can be platform further in-vitro, vivo and clinical trials