DFT

Industrial effluent-induced water pollution persists as a critical global concern, posing significant environmental risks. In response, the scientific community has developed a wide range of methodologies, notably physico-chemical processes such as adsorption, to abate effluent contamination. This study examines the potential of an environmentally sustainable sorbent derived from indigenous Moroccan argan fruits to reduce the harmful effects of pollutants through physical and chemical adsorption mechanisms. To rigorously evaluate the adsorbent's performance, synthetic effluents containing methylene blue dye were meticulously prepared for analysis. Experimental findings demonstrated significant removal rates, particularly within the initial 15 minutes. Furthermore, comprehensive analyses were conducted to determine the impact of adsorbent mass and concentration on purification efficiency, highlighting the pronounced efficacy of argan powder in adsorbing methylene blue. Additionally, comprehensive theoretical investigations including density functional theory (DFT) and molecular dynamics (MD) simulations have been conducted to elucidate the intricate adsorption mechanisms of methylene blue (MB) on activated carbon (AC). These advanced computational approaches provide valuable insights into the molecular interactions and adsorption dynamics, further elucidating the physicochemical properties governing the adsorption process.

The influence of electron-withdrawing (nitro, cyano) and electron-donating (methyl, chloro) groups on these compounds was investigated. The charge transferred between atoms in natural bond orbitals was found to be higher than the Mulliken charge in (E)-4,4'-bis(3-nitro-2-benzoxazolyl)stilbene )BBS) 2-1. The HOMO-LUMO energy gap in the ground state of (Z)-4,4'-bis(3-nitro-2-benzoxazolyl)stilbene, 1-1, is 3.34 eV. In the excited state, the energy gap decreases to 2.93 eV. The difference between the two energy gaps is 0.41 eV. In 2-1 the difference between two energy gaps of the ground and excited states decreases to 0.32 eV, indicating intramolecular charge transfer. The absorption wavelength of this compound is 411.2 nm in the gas phase and 468.4 nm in solution due to the bathochromic effect and interaction between the isomer and the solvent, which falls within the blue light wavelength range of 420-470 nm. The H-index value of 2-1 has higher absorption intensity. Isomer 2-1 is a more suitable option for use in optical brighteners in the textile industry.

Carcinomas arising in epithelial tissue, make up 80-90% of all cancer cases among which non-small cell lung cancer (NSCLC) and breast cancer are most commonly diagnosed. In this study, we propose (1H-indol-3-ylmethylene)-pyridin-3-yl-amine (1HIPA) as potential inhibitor for lung and breast cancer. The multi-targeted molecular docking was performed. The inhibitory potential of 1HIPA against lung cancer was evaluated on target proteins VEGFR2 (6XVK), EGFRK (1M17), EGFR/WT (2J6M) & EGFR/T790M (5XGM) and obtained binding affinities were -9.1, -7.6, -7.3, and -6.1 kcal/mol respectively. The binding affinities of 1HIPA against breast cancer target progesterone (PR) with PDBs 1A28 and 4OAR were -8.1 and -7.4 kcal/mol respectively. These results indicate moderate binding affinities of 1HIPA toward both lung and breast cancer targets. Density Functional Theory (DFT) was employed to optimize the geometry of 1HIPA. The optimized structure was then used as the ligand in molecular docking studies and subsequently in the calculation of electronic properties and reactivity descriptors. Ligand (1HIPA) was screened for its anticancer in-vitro activity against Calu-3 and MCF-7 cell lines and obtained inhibitory concentration (IC50) values were 285.99 μg/ml and 491.26 μg/ml respectively. The bioavailability and toxicity profiles were also assessed. The outcomes affirm anti-lung and anti-breast cancer potential of 1HIPA.

Corrosion remains a significant challenge for industrial infrastructure and equipment made from low-carbon steel, especially in acidic environments. Inhibitors have proven effective in mitigating corrosion, and expired pharmaceuticals offer an innovative class of potential solutions. This study explores using expired Actifed (ACD) as a sustained corrosion inhibitor for low-carbon steel in a 0.5 M H₃PO₄ solution. Both experimental and theoretical approaches were employed to assess the inhibitor's efficiency. Experimental techniques included PotentioDynamic Polarization (PDP), Scanning Electron Microscopy (SEM), Fourier Transform InfraRed (FT-IR) spectroscopy, and microbiological tests. Theoretical evaluations utilized quantum chemical calculations to investigate how ACD interacts with the steel surface. The findings indicated that ACD significantly decreases the corrosion rate, resulting in an inhibition efficiency of 73.5% under the conditions (concentration of 60 mL/L and a temperature of 303 K). It was observed that ACD forms protective layers on the steel, providing mixed protection for both anodic and cathodic sites. The outcomes from FT-IR, SEM, and theoretical studies corroborate the electrochemical findings, confirming the effectiveness of Actifed as an inhibitor under the selected conditions.

Alectinib, known as Alecensa, is applied to various health conditions like myelodysplastic syndrome, juvenile myelomonocytic, and myeloid leukemia. Recent research has studied the effect of resonance on the adsorption of Alectinib on fullerene (C60) as a nanocarrier.  For this purpose, Alectinib's adsorption on the fullerene molecule as an adsorbent in both water and gas phases via DFT/B3LYP/6-311+G (d, p) was studied to understand its chemical behavior and calculate the adsorption energy for all active sites. On the other hand, thermodynamic values, such as Gibbs free energy (-89.27 kJ/mol) and Enthalpy (-88.34 kJ/mol) were calculated to show the chemical adsorption for Alectinib drug on fullerene. The assessment of chemical potential value (-3.38 eV), electron affinity (-2.20 eV), ionization energy (8.38 eV), and the other electronic parameters, confirm its thermodynamic stability and indicate the potential role of this drug to adsorb on fullerene. Also, the NBO and ESP analysis were studied to show the effect of resonance on the adsorption of Alectinib where the negative charge was increased on the oxygen of the carbonyl group.

Two-dimensional (2-D) materials have emerged as promising candidates for detecting harmful gases due to their high surface-to-volume ratio and fantastic physical characteristics. However, their stability and low reactivity in pure form necessitate surface modifications to enhance interactions with toxic gases. This study introduces a novel Ti-doped G/h-BN/G heterostructure for gas sensing. The h-BN layer, positioned between graphene layers, anchors the Ti atom and enhances sensitivity by inducing quantum tunneling current within the channel. The stability of Ti dopant at different vacancies in the h-BN region, its influence on the electronic structure, as well as the interaction with five distinct toxic gases (NO2, CO, NH3, HCN, H2O), are investigated by employing Density Functional Theory (DFT) and non-equilibrium Green’s function (NEGF) formalisms. Ti doping at B-vacancy (Ti/VB) and Stone-wales defect (Ti/VB+N) sites are found to be highly stable, demonstrating favorable electrical and physical properties for gas detection. The Ti-doped devices show stronger gas adsorption compared to pure devices, leading to enhanced interactions and a greater impact on current flow. Specifically, Ti/VB exhibits higher sensitivity to NO2 and HCN gases, while Ti/VB+N is more suitable for distinguishing CO and NH3 gas molecules. Additionally, interaction with H2O indicates that these structures are capable of operating in humid environments. Therefore, the proposed Ti-doped G/h-BN/G heterostructure is a promising compound for developing accurate and reliable toxic gas detectors.

Based on the structural features of vorinostat, a new set of imidazolo-triazole hydroxamic acid derivatives were designed (F1-F4). Then all the designed molecules were molecular docked against HDAC 2 receptor. F4 showed maximum binding energy of -8.7 kcal/mol and standard vornostat showed -7.2 kcal/mol. All the designed molecules were simulated using Gromacs software to calculate RMSD, RMSF, and other MD simulation data. All simulation data showed good interaction between ligand and receptor. Then all the molecules were synthesized by three parts: synthesis of para nitrophenyl linked triazolo hydroxamic acid, and oxazolone derivative. In a separate flask, substituted oxazolone derivatives were synthesized from aromatic aldehyde. In the final step, substituted oxazolone and para nitrophenyl linked triazolo hydroxamic acid were reacted to produce final set of molecules (F1-F4). DFT analyses were also performed to identify the most reactive molecule and F4 emerged as most chemically reactive molecule with good electrophilicity. Furthermore, in vitro antiproliferative activity against breast cancer cell line showed that F4 was the most effective anticancer molecule among all the synthesized molecules.

In this work, the gallium is introduced into the structure of indium arsenide and contributed to the formation of In0.53Ga0.47As. Simulations are performed to study the behavior of indium arsenide-phosphorene heterostructure tunneling field effect transistors (TFETs). Density functional theory (DFT) in combination with non-equilibrium Green’s function are utilized to reveal the electrical properties and transfer characteristics of the sample in question. Current changes in terms of applied bias voltage, indicates the multiplicity of negative differential resistance (NDRs) in the sample. At Vds = 0.5V, the ratio of peak to valley current (Ip/Iv) is observed to be 138, 10 while at Vds = 0.1V, Ip/Iv ratio reaches 16, 10.3. The subthreshold slope (S) at high and low drain bias is measured at 20, 17.2 mV/decade, respectively. transmission pathway shows the possible path of electrons, and in the on-state, the increase in the volume of the arrows is completely expected.

In this study, we report the structural and electronic properties of a newly synthesized compound, N, N'-Pyridine-2,6-diylbis-[3-(pentafluorophenyl) urea], alternatively named 1-(perfluorophenyl)-3-(6-(3-(2,3,4,5,6-pentafluorophenyl) ureido) pyridin-2-yl) urea, referred to as PDPF. This novel pentafluorophenyl-substituted 2,6-diaminopyridine-urea derivative was comprehensively characterized using both experimental and theoretical methods. The compound crystallizes in a triclinic system, with detailed structural features determined via X-ray diffraction (XRD) analysis. To complement experimental findings, we employed density functional theory (DFT) calculations with the B3LYP/6-311++G(d,p) basis set to explore the molecular geometry, electronic structure, and vibrational frequencies. Select vibrational modes, such as N-H stretching and C=O bending, were compared with experimental data to validate the computational results. The calculated HOMO-LUMO gap of 3.0785 eV suggests potential applications in optoelectronic devices. Charge distribution within the molecule was analyzed through Natural Bond Orbital (NBO) and Mulliken population analyses, supported by a Molecular Electrostatic Potential (MEP) map to identify regions of electrophilicity and nucleophilicity. In addition, statistical analysis of charge variations across atomic sites was conducted using Principal Component Analysis (PCA) and K-means clustering, highlighting patterns in electron density and bond interactions. To further understand molecular stability and interactions, radial distribution function (RDF) analysis and reciprocal space structure factor analysis were performed using ATOMES software. Spherical harmonics analysis quantified atomic order and local symmetries, offering insights into the compound’s structural properties. This multi-faceted approach combining crystallographic, spectroscopic, and computational analyses provides a thorough understanding of the structural and electronic properties of PDPF, highlighting its potential for advanced material science applications.

The electronic,thermoelectric and optical properties of bulk and nanolayers chalcogenides, specifically XTe (X= Si, Ge, Sn, and Pb) and PbY (Y = O, S, Se, and Te), have been investigated using density functional theory(DFT) with the GGA-PBE functional and semiclassical Boltzmann theory via Quantum ESPRESSO andBoltzTraP codes. The results of the electronic band structure analysis indicate that compounds such as PbO,PbS, PbSe, PbTe and GeTe exhibit direct band gaps, making them suitable for semiconductor applications.On the other hand, SiTe and SnTe compounds exhibit metallic behavior. Also, the GeTe bulk was convertedfrom semiconducting to conducting in the nanolayer structure. The thermoelectric properties of these bulkand nanolayerschalcogenides, including electrical conductivity, electronic thermal conductivity, and Seebeckcoefficient, have been calculated. It was observed that the Seebeck coefficient decreases with increasingtemperature in all semiconductor samples. Moreover, the thermal and electrical conductivity coefficientsincrease with the increase in chemical potential, transferring it to the electrons in the conduction layer.Based on the findings, it can be concluded that PbTe shows promising potential as a candidate materialfor thermoelectric devices. Seebeck coefficient in PbO, PbS, and PbSe nanolayers increased compared tothe bulk structure. The optical properties, including the real and imaginary parts of the dielectric function,absorption, and reflectivity as a function of energy, have also been calculated. The absorption edges ofthe bulk chalcogenides extend into the visible spectrum due to their suitable bandgap values. Additionally,these materials exhibit non-transparency in certain regions of the electromagnetic spectrum, making themsuitable for use as absorbent materials. Among the chalcogenides studied, PbS shows promising potential foroptoelectric industries due to its low refractive index and high optical gap. Also, the decrease in the refractiveindex of the nanolayers compared to the bulk shows more optical absorption in them. Additionally, amongbulks compounds, PbTe shows promising potential for thermoelectric applications, while among nanolayers,PbO is the most suitable material.

Compound C11H12NO2F was obtained by reacting of 4-fluoroaniline with methyl acetoacetate, using CoCl2 as a catalyst. X-ray structural analysis identified the structure of the synthetized enaminoester, and infrared spectroscopy and proton NMR complemented it. The β-enaminoester crystallized in the P21/c space group, which is symmetrical and monoclinic (Z=4) [a=6.5919(3)Å, b=15.9809(8)Å, c=10.1859(4)Å, β=105.3300(16) °; V =1034.85 Å3]. The crystal structure consists of alternating up and down C11H13NO2F molecules staked along with the b-axis. Van der Walls interactions keep the crystal structure together by looking at the weak hydrogen bonds of the N-H-O and C-H-O types inside the molecule. A high-level Density Functional Theory computation was performed on the investigated molecule, which was found to have a substantial correlation with the experimental data. Because of their high accuracy in determining the geometric structure of molecules, the B3LYP function and the 6-311+ G(2d,3p) basis set were chosen. The molecule chemical reactivity was evaluated by creating its Frontier Molecular Orbitals (FMOs) and the Molecular Electrostatic Potential surfaces (MEP). The global reactivity descriptors were computed using the FMOs energy levels, gaining further insight into the molecule's reactivity. The local reactivity was assessed by calculating the Fukui functions and dual descriptor indices. Analyses of Hirshfeld surface mapped over dnorm and shape-index were further used to identify the intermolecular interactions. The fingerprint histograms allow to show that H ···H (46.7%), O ···H (16.7%), and F ···H (14.2%) contacts are the dominant interactions in the crystal packing of the investigated molecule.

In this study, we investigated the densities, viscosities, and ultrasonic velocities of binary mixtures of methanol, ethanol, and phenol with acetaldehyde at 308K. We found a positive correlation between concentration and density, with the maximum density occurring at equimolar ratios. Ethanol formed stronger hydrogen bonds with acetaldehyde than methanol due to the presence of hydroxyl and carbonyl groups, while phenol (O-H···O=C), containing an aromatic ring, exhibited the strongest hydrogen bonding with acetaldehyde. FT-IR spectroscopy supported these findings, revealing that the phenol-acetaldehyde mixture had the highest interaction energy, even after accounting for basis set superposition error. HOMO-LUMO analysis demonstrated variations in molecular stability and reactivity. Quantum theory of atoms in molecules (QTAIM) and electron localization function analyses highlighted the stronger hydrogen bonding in phenol-acetaldehyde systems. Non-covalent interaction (NCI) maps revealed three regions: Van der Waals interactions, hydrogen bonding, and steric effects. This research provides critical insights into the molecular interactions within binary mixtures, which have significant implications for chemical engineering, materials science, and formulation stability. Understanding these interactions enables the optimization of mixture properties for various industrial applications, where stable and effective chemical systems are essential for enhancing performance in sectors such as pharmaceuticals, energy, and chemical manufacturing.

The main objective of this work was to determine the global and local chemical descriptors of two reagents, 2-hydroxy acetophenone and benzaldehyde, which form flavonol, using DFT at the B3LYP/6-311G(d,p) level. The global reactivity indices indicate that 2-hydroxy acetophenone acts as a nucleophile, while benzaldehyde is an electrophile. Electrostatic potential and local indices suggest the preferred interaction occurs between the ketone group of 2-hydroxy acetophenone and the aldehyde group of benzaldehyde. Additionally, the Ultraviolet-Visible and NMR (Nuclear Magnetic Resonance) spectra of flavonol were simulated, showing good alignment with experimental data, thereby confirming the effectiveness of the applied methods NMR in predicting chemical properties.

Ligands derived from benzamide thiourea were used to generate Cu(II) and Pt(IV) complexes. The compounds were extensively characterized utilizing mass spectrometry techniques, including electrospray ionization (ESI) and electron impact (EI), as well as infrared spectroscopy (IR), UV-Vis spectroscopy, and nuclear magnetic resonance spectroscopy (1H- NMR and 13C-NMR). The complexes' geometric shapes were examined by various techniques, including molar conductivity, magnetic susceptibility, scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDX), thermogravimetric analysis (TGA), and X-ray diffraction (XRD). The elemental ratios in the complexes were measured by employing Inductively Coupled Plasma-Atomic Emission Spectroscopy (ICP-AES). The ligands functioned as bidentate donors, leading to a metal-ligand ratio of 1:2 (M:L). In addition, the present study included theoretical calculations to evaluate the electrophilic or nucleophilic properties of the compounds, as well as several chemical characteristics such as energy gap, chemical hardness, softness, absolute softness, electronegativity, chemical potential, and electrophilicity index. The molecular physicochemical qualities were evaluated by analyzing the structural parameters of the ligands, including bond length, triangle angle, and tetragonal angle, and comparing them to experimental data. The efficiency of the compounds in preventing cancer growth in HepG2 cell lines was evaluated using the MTT assay. Concurrently, most ligands had a moderate level of effectiveness, while a few complexes showed significant potency. The molecular docking investigation of the [Pt(L1)2Cl2] complex with HepG2 cells demonstrated its ability to selectively attach to proteins (2X39, 3E7G, 3EJ8, 4NOS, and 3QX3). The detection of low binding energy and RMSD values provide further substantiation of this interaction.

HIV-1, or Human Immunodeficiency Virus type 1, is a global pandemic that affects millions of individuals worldwide. As a multifunctional enzyme in this virus's life cycle, reverse transcriptase (RT) is a significant target for drugs discovery. RT inhibitors are primarily classified into two types: non-nucleoside reverse transcriptase inhibitors (NNRTIs) and nucleoside reverse transcriptase inhibitors (NRTIs), though other classes, like nucleotide reverse transcriptase inhibitors (NtRTIs), also exist. Molecular docking and pharmacophore modeling approaches and DFT (Density Functional Theory) calculations are an important step in HIV-1 drug discovery. In the current study, we used in silico approaches to explore the binding modes of a novel series of benzimidazolone (1,3-dihydro-2H-benzimidazol-2-one) derivatives. Accordingly, the benzimidazolone compounds were tested against both wild-type and mutated forms of HIV-1 RT, including the K103N, Y181C, and the double mutant K103N/Y181C. The results from molecular docking allowed us to select two benzimidazolone compounds (L15 and L17) as promoting inhibitors with good binding affinity not only against the wild-type HIV-1 (L15: -11.5 Kcal/mol and L17: -11.4 Kcal/mol), but also against the mutants RT Y181C (L15: -11.2 Kcal/mol and L17: -10.1 Kcal/mol), K103N (L15: -11.5 Kcal/mol and L17: -11.6 Kcal/mol), and double mutant K103N/Y181C (L15: -11.1 Kcal/mol and L17: -9.9 Kcal/mol). Furthermore, the designed ligands are characterized by desirable pharmacokinetic properties based on ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity). At the end of this work, a retrosynthesis study of the drug candidates (L15 and L17) was carried out to simplify their synthesis.

Schiff bases have shown to possess a wide range of electronic, optical and biological properties. In this manuscript, stability, HUMO-LUMO gap, first ionization energy, electrophilicity index, electron affinity, electronic chemical potential, chemical softness and hardness of keto-amine and phenol-imine tautomers of Schiff bases are theoretically investigated in the presence of polar organic solvent. (E)-4,6-dibromo-3-methoxy-2-[(p-tolylimino)methyl] phenol, a thermochromic Schiff base, is considered as a working model. The electronic structure of tautomers is characterized using the partial density of states (PDOS) of electrons. The results indicate that the decrease in dielectric constant of solvent is accompanied by increasing stability of tautomers. Also, the keto-amine ⥂ phenol-imine tautomerization is thermodynamically and kinetically facilitated by decreasing dielectric constant of solvent. The intramolecular O···HN and N···HO hydrogen bonds are found in keto-amine and phenol-imine forms, respectively. In order to better understanding of stability of tautomeric forms, the strength and nature of hydrogen bonds are evaluated using atoms in molecules (AIM), electrostatic potentials (ESP) and natural bond orbital (NBO) analyses.

Dual orexin receptor antagonists such as suvorexant, lemborexant, and daridorexant are the effective solutions for treating insomnia without inducing any dependency. In this study, we identified newer generation dual orexin receptor antagonist using receptor based pharmcophore modeling, virtual screening, molecular docking, MEP, FMO, and ADMET analyses. Two receptors such as 6TOT and 4S0V associated with human orexin1 and 2 were considered, respectively. Virtual screening process was performed using the pharmacophoric features of lemborexant and suvorexant using the Zinc database. Virtual screening helps to repurpose already established molecules in a Polypharmacological approach and also it reduces the burden of synthesis. Virtually screened molecules were docked to the active pocket of both receptors, and comparative analyses were performed. Once the reproducibility of binding energy scores and binding modes were validated, the top hit molecules with potential inhibitions against orexin 1 and 2 receptor were selected for further evaluations. MEP and FMO analyses of the best docked molecules were calculated by B3LYP functional and 6–311 G(d,p) levels using GAMESS software. Finally, ADMET analyses were also performed. ZINC84587472 and ZINC63746558 were the best docked molecules against orexin-1 and 2 receptors, respectively. Here, ZINC84587472 showed the highest levels of electronegativity and electrophilicity, respectively. ZINC84587472 was observed as the most reactive molecules. Computational studies confirmed that ZINC84587472 and ZINC63746558 molecules showed good orexin-1 and orexin-2 antagonists with good receptor binding and electronic properties.

Employing computer-aided drug design techniques, the physicochemical, biological, and pharmacokinetic properties of several derivatives of methyl α-D-mannopyranoside were explored. Geometrical optimization was conducted using density functional theory (DFT) with a 3-21G basis set, yielding crucial insights into the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). From these data, softness, electron affinity, ionization potential, electronegativity, hardness, electrophilicity, and chemical potential were derived. Notably, compound 1 (mannopyranoside) exhibited the widest energy gap (0.27439 eV), while compound 4 (lauryl derivatives) displayed the narrowest energy gap (0.01924 eV). Furthermore, comprehensive studies encompassing geometrical, thermodynamic, molecular orbital, and electrostatic potential analyses were conducted to elucidate the physical and chemical behavior of the compounds. Molecular docking against the Smallpox virus (PDB 3IGC) proteins enabled the investigation of binding affinity, mode, and interactions with the receptor. ADMET prediction was employed to compare the absorption, distribution, metabolism, and toxicity of the compounds, revealing that compound 6 (a palmitoyl derivative) has the highest free energy and internal energy. A 100 ns molecular dynamics (MD) simulation was used to observe the complex structure formed by the 3IGC protein under in silico physiological conditions to determine its stability over time. It showed a stable conformation and binding pattern in a stimulating mannopyranoside derivative environment. Overall, this study provides valuable insights into the biochemical impact of these compounds on the environment and the human body, offering significant implications for future research endeavors. These findings suggest promising prospects for the development of effective antiviral agents targeting smallpox.