ELF Analysis Research Articles

Exploration of piperidine-2-carbaldehyde by spectroscopic, topology analysis, molecular docking, and molecular dynamic simulation with solvents effect – A DFT and TD-DFT approach

Density functional theory and spectroscopic techniques including Fourier Transform-IR, Fourier Transform-Raman, and UV–Visible are used in theoretical investigations on the compound Piperidine-2-carbaldehyde. The equilibrium shape, many molecule constituents, atom bonding, and vibrational frequencies are calculated using density functional theory. The Natural Bond Orbital researches and estimates the charge transfer of inter and intramolecular levels. The compound underwent topological investigations using QTAIM analysis. ELF, LOL, NCI and RDG analysis carried out. Using the HOMO and LUMO energy levels from the DFT method, all other relevant electronic factors that account for the biological activity of the compound are calculated. Simulated UV–Vis spectra with multiple solvents are used in the TD-DFT technique to determine the maximum absorption wavelength. In the qualitative and quantitative analysis, the volatile areas are identified by MEP and Fukui function analysis Molecular docking and drug-likeness are employed in drug discovery to treasure the ideal orientation of protein and ligand connections for neurological studies. The simulation of molecular dynamics confirms the interactions of the ligand on the protein framework.

Spectroscopic, quantum computational, molecular dynamic simulations, and molecular docking investigation of the biologically important compound-2,6-diaminopyridine

To establish the role in future drug development, 2,6-diamino pyridine (2,6-DAP) was investigated experimentally using computational tools. NMR (1H,13C), FTIR, and UV–Vis spectra were analyzed for the titled compound. The molecular structure was optimized via DFT with the “B3LYP method with 6-311++G(d,p)” The optimized parameters of the structure were assessed with the observed bond characteristics. The vibrational frequencies were studied, PED was carried out, and the calculated vibrational frequency obtained was compared with the experimentally obtained FTIR. NMR (1H,13C) was calculated and compared with the experimentally obtained spectra. UV–vis spectra are calculated in the gaseous phase and different mediums of solvents (methanol, DMSO) by employing the PCM solvent model and TD-DFT method, and the estimated value was compared with experimentally measured data. NBO analysis was done to study the donor-acceptor interaction. The extent of electron charge transfer inside the molecular structure was examined using HOMO–LUMO energy values. The study of excitation analysis led to the creation of E.D.D and H.D.D maps in methanol and DMSO. The AIM and ELF analysis was employed to compute the iso-surface projections, ellipticity, and binding energies. The MEP and Fukui functions evaluate the molecule’s reactive zones. Hirshfeld research was done to analyze interactions among the molecules in the structure of the crystal, and 3D Hirshfeld tops and 2D fingerprint layouts were developed. The molecular docking procedure was used, followed by a 100 ns MD simulation and computation of binding free energy found to delineate the binding affinity of the molecule toward human carbonic anhydrase II (HCA II). Molecular docking studies with several receptor proteins were also conducted to determine the most effective protein-ligand interactions. Biological assessments like drug-likeness also act upon the compound to verify the molecule’s drug-like nature.

Combinatory Effect of Gemcitabine and 5‐Fluorouracil Investigated Through Chemoinformatics and Molecular Dynamics Simulation Against Breast Cancer

ABSTRACTCo‐delivering FDA‐approved drugs can be less harmful and boost biological activity by targeting different protein mechanism at same time. Gemcitabine and 5‐Fluorouracil (GE5F) adduct work together to destroy cancer cells and increase the efficacy in the fight against breast cancer. The basis set B3LYP/6‐311 G was utilized in this investigation to improve the structure of GE5F adduct. The natural bond analysis exhibited the intermolecular interactions of the GE5F adduct. Electronic transitions were seen to be π → π*, and theoretical calculations were performed for the ultraviolet to visible spectrum. The energy gap between HOMO and LUMO was used to study the GE5F adduct's structural stability and reactivity; the computed energy gap (ΔE) was 3.912 eV. The Mulliken charge population was assessed and the complex structure's electrostatic potential was established. Weak interactions of the GE5F were assessed using RDG analysis, and topological aspects were investigated using LOL and ELF analysis. Investigating the GE5F adduct's adsorption, distribution, metabolism, excretion, and toxicity properties, the results confirmed that GE5F adduct comes under the safety parameters being a drug‐likeness molecule. Molecular docking experiments were conducted using target proteins for breast cancer. The complex molecule had a higher binding affinity as indicated by the docking scores, which validated the better combinatorial interaction between gemcitabine and 5‐Fluorouracil. With − 9.4 kcal/mol, the complex molecule's strongest binding capacity was against PARP protein, and stable confirmation was observed through molecular dynamic simulation for 100 ns with four hydrogen bond interactions. These in silico finding will pave a way for in vitro and in vivo experiments with better enhancement of FDA approved drugs.

Development of a new rhodamine 6G based probe and its application as an optical sensor of Cu2+ and Fe3+ ions: A comprehensive experimental and Theoretical studies

A new rhodamine appended probe 3-allyl salicylaldehyde rhodamine hydrazone (RGAL) has been synthesized and thoroughly characterized using various spectroscopic techniques, as well as single crystal XRD. The optical properties of RGAL were investigated in 10 mM HEPES buffer in H2O:CH3CN (2:8, v/v, pH=7.2) in the presence of various cations. RGAL showed selectivity and sensitivity towards Cu2+ during absorption process and “turn on” behavior towards Fe3+ during emission study owing to the opening of a spirolactum ring. The detection limits for Cu2+ and Fe3+ ions using RGAL were determined to be 6.15 ppm and 4.75 ppm, respectively. The binding constant of RGAL with Cu2+ and Fe3+ ions was found to be 1.20 × 104 M−1 and 1.71 × 104 M−1, respectively. Hirshfeld surface and fingerprint analysis of RGAL provides the in-depth analysis of pairwise interaction between two atoms. Furthermore, the topological analysis of RGAL is performed using NCI, AIM, ELF and LOL analysis. The analysis provides information about O78-H79…N71 and C40-H41…O77 hydrogen bonding interactions in themonomer of RGAL whereas various inter- and intra- molecular interactions give strength to the dimer pattern of RGAL.

Impact of halogens modifications on physical characteristics of lead-free hybrid double perovskites compounds Cs2YCuX6 (X=Cl, Br, and I) for energy storage applications: First principles investigations

The purpose of this study is to examine the structural, electronic, optical, and thermoelectric features of novel double perovskite Cs2YCuX6 (X=Cl, Br, and I) for the first time in order to look for potential applications in solar power systems. Using first-principles calculations based on the widely recognized Density Functional Theory (DFT) and the PBE-Generalized Gradient Approximation (GGA) functional included in the WEIN2k package, the characteristics of the perovskites were determined. From the results of band structure and Total Density of States (TDOS) the energy band gap of Cs2YCuCl6, Cs2YCuBr6, and Cs2YCuI6 are observed 2.34 eV, 2.03 eV and 1.68 eV respectively. The PDOS outcomes shows that the formation of the valance and conduction bands is due to the hybridization of Cu-3d and halogen ions such that (X=Cl, Br, and I). The calculated values of goldsmith’s tolerance factor and formation energy reveal that the examined halide perovskites are structurally and thermodynamically stable. The electron localization function ELF and bader charge analysis show that the ionic nature between Cs and halogen ions X. Regarding the optical behavior, Cs2YCuI6has shown maximum absorption of electromagnetic radiation and conductivity in the ultraviolet and visible region i.e. (128–471 nm) which makes it a suitable candidate for optoelectronic and solar cell applications. The thermoelectric properties of the studied compounds have been calculated by means of the Boltztrap code. The presented findings unveil that amongst all studied compoundsCs2YCuI6 is best candidate for solar cell and thermoelectric applications due to higher conductivity, larger absorption range, significant Seebeck coefficient and higher Power factor.

Low Valence Triel (I) Systems as Hydrogen Bond Acceptors and their Stability with Respect to Triel (III) Compounds.

A theoretical study of the complexes formed by carbene like Al(I), Ga(I), In(I) and Tl(I) compounds with hydrogen bond donors (HBD), XH (HCCH, HSH,HOH, HCN, HCl, HBr, HF, and HNC) have been carried out at MP2 computational level. The isolated triel(I) compounds show a negative region of the molecular electrostatic potential region associated with the triel atom suitable to interact with electron deficient groups. This region is associated to a lone pair based on the ELF analysis and to the location of the HOMO orbital. The complexes are similar to those found in nitrogen heterocyclic carbenes (NHC) with HBD. In addition, the oxidative addition reactions of those complexes to yield the corresponding valence III compounds have been characterized. The Al(III) compounds are much more stable than the corresponding Al(I) complexes. However, the stability of the triel(III) compounds decreases with the size of the triel atom and for the thallium derivatives, the Tl(I) complexes are more stable than the Tl(III) compounds in accordance with the number of the structures found in the CSD. The barrier of the TS connecting the triel(I) and triel(III) systems increases with the size of the triel atoms.

Synthesis and characterization of Azo-Azomethine derivatives bearing thiazole moiety: In vitro antimicrobial, in vitro and in vivo anti-inflammatory, and cytotoxicity assessment, accompanied by computational molecular docking, RDG, ELF, DFT, and MEP analysis

In this study, a novel series of Azo-azomethine derivatives incorporating thiazole moieties (5a-h) were synthesized and thoroughly characterized using NMR (1H and 13C), FT-IR spectroscopy, and ESI-MS methods. The synthesized compounds underwent screening for their antimicrobial, anti-inflammatory (both in vitro and in vivo), and cytotoxic activities. Notably, compound 5d exhibited significant activity against S. aureus and S. epidermidis, with minimum inhibitory concentration (MIC) values as low as 20 μg/L. Additionally, compound 5d demonstrated the most potent anti-inflammatory activity both in vitro (84.72%) and in vivo. Furthermore, molecular analyses including RDG, ELF, DFT, and MEP were conducted to investigate molecular interactions, electron distribution, electronic configuration, and electrostatic potential, thus facilitating a deeper understanding of the molecular characteristics and aiding in the refinement and design of these molecules. Moreover, the compounds' efficacy against bacterial proteins was assessed through molecular docking calculations. Utilizing the PASS and pkCSM platforms, an examination of the compounds' bioactivity regulation and physicochemical attributes was conducted, highlighting their potential as prospective novel active agents.

Synthesis, crystal structure investigation and computational studies binding of (7S,8R)-7-acetyl-8-(4-chlorophenyl)-3-(ethylthio)-1,6-dimethyl-7,8-dihydroisoquinoline-4-carbonitrile with monoamine oxidase B

This work reports the preparation of a new dihydroisoquinoline derivative whose structure was characterized by IR, NMR (1H, 13C), MS and verified through single-crystal X-ray analysis. The mean planes of the acetyl and 4-chlorophenyl groups in the title molecule are nearly perpendicular to that of the pyridine ring. In the crystal, π-stacking and C—H···O hydrogen bond interactions involving the pyridine ring and the nitrile group of an adjacent molecule form the full 3-D structure. Hirshfeld surface (HS) analysis shows the topology of the molecules in the crystal packing. Fingerprint (FP) diagrams show the percentage contribution of several intermolecular interactions where H‧‧‧H interactions have a significant contribution (46%). The DFT study reveals a low HOMO-LUMO gap and significant charge transfer is indicated by the natural bonding orbitals (NBO) and frontier molecular orbital (FMO) analyses. Non-covalent interactions and bond characteristics were investigated using the quantum theory of atom in the molecule (QTAIM) and ELF analysis. FMO analysis was used to calculate the HOMO-LUMO energy gap and orbital energies. Using the DFT method, parameters such as global reactivity were calculated. Using the implicit solvent model, properties such as optical and nonlinear optical (NLO) were characterized in the solvent (water) phase and gas phase. The affinity of the title molecule for Monoamine Oxidase B was examined using molecular docking and molecular dynamics studies and these results showed good binding of the target molecule.

Understanding of the stability of acyclic nitronic acids in the light of molecular electron density theory

In the present work, the electronic structure and stability of acyclic nitronic acids were studied. Depending on the different substituents, the analyzed compounds can be classified as pseudo(mono)radical or zwitterionic nitronic acids. ELF topological analysis of the electron density of nitronic acids containing in their structure EWG substituent (-NO2 (1); –COOCH3 (2); –NO2, –CH3 (5); –COOCH3, –OCH3 (6); –NO2, –H (7); –COOH3, –H (8)) permits establishing a pseudo(mono)radical electronic structure with a pseudoradical centers at the C1 carbon atom. In turn, ELF analysis of the compounds 3, 4, 9 and 10 containing substituent belonging to the EGD group (-CH3 (3); –OCH3 (4); –CH3, –H (9); –COH3, –H (10)) and based on the presence of C1–N2 double bond and absence of pseudoradical centre allows for the classification of these compounds as a zwitterionic nitronic acids. Nitronic acids containing EDG substituents in their structure are the most stable among the analyzed nitronic acids. In turn, nitronic acids containing EWG groups are characterized by higher reactivity in chemical reactions compared to other analyzed nitronic acids.

Exploring the co‐activity of FDA approved drug gemcitabine and docetaxel for enhanced anti‐breast cancer activity: DFT, docking, molecular dynamics simulation and pharmacophore studies

AbstractCombining FDA‐approved medications may increase biological activity by simultaneously targeting many protein mechanisms while being less toxic. Gemcitabine and docetaxel together might have a synergistic impact that kills cancer cells and makes them more effective against breast cancer. This study used the foundation set B3LYP/6–311 G to optimize the gemcitabine with the docetaxel structure that was created. Theoretical calculations were made for the ultraviolet to visible spectrum were studied in gas and liquid phase. The structural stability and reactivity of the combined structure were studied using the energy gap between HOMO and LUMO, and the computed energy gap (ΔE) was 4.219 eV. The electrostatic potential of complex structure was determined and the Mulliken charge population was evaluated. Through RDG analysis weak interactions of GEDT was evaluated and topology properties were studied through ELF and LOL analysis. Breast cancer target proteins were utilized in the molecular docking studies. The docking scores revealed a greater binding affinity for the complex molecule, confirming a superior combinatorial interaction between gemcitabine and docetaxel. Highest binding ability of the GEDT was against Caspase‐6 and the network analysis of Caspase‐6 was assessed through graph theory model. The stability of GEDT with Caspase‐6 was studied through molecular dynamic simulation for 100 ns. The adsorption, distribution, metabolism, excretion, and toxicity characteristics of the complex structure were investigated, and the findings revealed the complex lead compound's safety profile and its potential for use as a potent anticancer medication.

A DFT study for the detection of CH2O gas by using ZnONTs

In the past few decades, the removal of organic solvents from different substances, especially through the use of nanostructured materials, has been crucial in various industries, including improvement of innovative and adaptable nano adsorbents. Computational approaches are widely recognized as powerful tools for searching molecular systems at atomic level and investigating the characteristics of their interactions. This study utilized the dispersion-corrected DFT approach to gain a detailed comprehension of how CH2O molecules interact with both Pd-doped and pristine ZnO nanotubes (ZnONTs) during the adsorption process. The aim was to achieve a comprehensive comprehension of the adsorption behavior. To accomplish this, an extensive examination of the active sites and optimized geometrical characteristics of interacting systems was conducted. To assess adsorption capacity of Pd-ZnO nanotube and pristine ZnO nanotube for CH2O, binding characteristics of the interacting species have been assessed. This evaluation included analyzing the interaction energy (Eint), charge transfer, electronic properties, and ELF analysis. Moreover, Pd-doping greatly enhances the adsorption strength of ZnONTs, thereby imparting them with superior capability for CH2O adsorption. The significant adsorption strength of CH2O by the sensor under consideration raises the prospect of utilizing these nanotubes as highly effective sensor materials for CH2O detection, which is a matter of great interest. The results of our study provide a foundation for designing innovative and energy-efficient nanosensors that can serve as cost-effective solutions for detecting contaminants in wastewater.

Synthesis, characterization, anti-lung cancer activity, and in-silico studies of some novel triazole-based analogues as Pellizzari products

In the present research work, a series of novel (Z)-5-(cyclohexylidenehydrazono)-2-aryl-3H,5H-thiazolo[3,4-b][1,2,4]triazole derivatives were synthesized by Pellizzari reaction of (Z)-3-amino-2-(cyclo hexylidenehydrazono)thiazolidin-4-one with different aromatic amides. All the synthesized products were obtained in a good to excellent yields, and their structures were established based on UV-Vis, FT-IR, 1H NMR, 13C NMR, and HRMS analysis. To validate the experimental findings, in-silico studies of one synthesized compound (11a) were done with the help of density functional theory (DFT) at B3LYP/6-311++G(d,p) level. Frontier molecular orbitals, molecular electrostatic potential, and Reduced density gradient analysis were performed to better understand the electronic properties, and reactivity. Results of NLO, ELF, LOL, DOS, AIM, and vector analysis were reported. All the newly synthesized benzimidazole compounds had a cytotoxic impact, in some cases much more potent than the reference medication. The cytotoxicity of all the synthesized compounds were assessed against A549 cell lines using the MTT assay. Among them, compounds 11d and 11e showed more potent cytotoxicity having the IC50 value ∼90 and ∼80 µM, respectively. The molecular docking studies revealed an excellent affinity for the active sites of the matching gene regulation-inhibitor complex (BDR4) protein. Additionally, the evaluation of ADMET parameters indicated good pharmacokinetic properties of all the investigated compounds.

Adsorption behavior of some green corrosion inhibitors on Fe (110) surface: The critical role of d-π interactions in binding strength

Wise selection and application of a green corrosion inhibitor requires a careful study of its adsorption mechanism at the metal surface. Herein, density functional theory calculations were carried out to investigate the adsorption behavior of six green corrosion inhibitor molecules on Fe(110) surface, i.e. serotonin, tyrosine, coumaric acid, histamine, vanillic acid, and lysine. Different adsorption configurations through the functional groups and aromatic rings were carefully examined for each molecule. The projected density of states, Bader charge values, charge density difference, and the ELF analysis were calculated For the energetically preferred adsorption configurations. Ab–initio molecular dynamics simulations were also performed to obtain the equilibrium structure for the adsorption of the molecules on the Fe(110) at 300 K in an acidic solution. The analyses reveal the critical role of π–d interactions, in the form of π–back donation, in determining the preferred adsorption configuration of the inhibitor molecules on the Fe(110). The adsorption energies were found to be in the range of −154.376 kJ/mol for lysine to −371.275 kJ/mol for coumaric acid. The adsorption energy data reveals that the molecules with larger π–networks have greater adsorption energies at the Fe (110) surface, and thus better corrosion protection efficiency.

Mechanism of dimethyldichlorosilane preparation by NH2-MIL-53(Al)@γ-Al2O3 core-shell catalyst before and after AlCl3 modification

The irreplaceable silicone materials among the high-tech industry is dimethyldichlorosilane, a monomer whose by-products generated in the synthesis step can be recycled through disproportionation reactions. In this paper, the catalytic activities of NH2-MIL-53(Al)@γ-Al2O3 with Brønsted acid active sites and AlCl3/NH2-MIL-53(Al)@γ-Al2O3 core-shell catalysts with Lewis acid active sites were investigated and compared for the disproportionation to prepare dimethyldichlorosilane by means of the M06-2X/Def2-TZVP hybrid functional method. The results given for structure, energy, vibrational frequency, IRC values, bond order, ELF and LOL analysis were matched. The results showed that AlCl3/NH2-MIL-53(Al)@γ-Al2O3 core-shell catalyst with Lewis acid was more active.

On the Question of Zwitterionic Intermediates in the [3+2] Cycloaddition Reactions between Aryl Azides and Ethyl Propiolate.

The molecular mechanism of the [3+2] cycloaddition reactions between aryl azides and ethyl propiolate was evaluated in the framework of the Molecular Electron Density Theory. It was found that independently of the nature of the substituent within the azide molecule, the cycloaddition process is realized via a polar but single-step mechanism. All attempts of localization as postulated earlier by Abu-Orabi and coworkers' zwitterionic intermediates were not successful. At the same time, the formation of zwitterions with an "extended" conformation is possible on parallel reaction paths. The ELF analysis shows that the studied cycloaddition reaction leading to the 1,4-triazole proceeds by a two-stage one-step mechanism. It also revealed that both zwitterions are created by the donation of the nitrogen atom's nonbonding electron densities to carbon atoms of ethyl propiolate.

Luminescent heterobimetallic Au(I)/Ag(I) complex stabilized by a unique acetylide fragment: A spectroscopic and computational study of aurophilic ‒ argentophilic interactions

This paper investigates the luminescence and metallophilic interaction in the heterobimetallic Au(I)-Ag(I) acetylide cluster [Au2Ag2(CCPh)4(PPh3)2]. Analysis using single-crystal X-rays shows short Au∙∙∙Ag separations (2.8806(3)-3.0212(3) Å), showing favorable closed shell (d10⋯d10) aurophilic-argentophilic interactions. DFT calculations and ELF analysis reveal electron localization between Au⋯Ag contacts and electron density dispersion around gold and silver ions. Quantum Theory of Atoms in Molecules (QTAIM) research reveals electron density at bond critical points (bcp) and assesses Au(I)⋯Ag(I) interaction strengths. Natural Bond Orbital (NBO) analysis identifies donor–acceptor characteristics of orbitals involved in aurophilic ‒ argentophilic interactions.

Chromatography Scrutiny, Molecular Docking, Clarifying the Selectivities and the Mechanism of [3 + 2] Cycloloaddition Reaction between Linallol and Chlorobenzene-Nitrile-oxide.

Employing the Molecular Electron Density Theory, [3 + 2] cycloaddition processes between 4-chlorobenzenenitrileoxide and linalool, have been applied using the DFT/B3LYP/6-311(d,p) method, activation, reaction energies and the reactivity indices are calculated. In an investigation of conceptual DFT indices, LIL-1 will contribute to this reaction as a nucleophile, whilst NOX-2 will participate as an electrophile. This cyclization is regio, chemo and stereospecific, as demonstrated by the reaction and activation energies, in clear agreement with the experiment's results, in addition, ELF analysis revealed that the mechanism for this cycloaddition occurs in two steps. Furthermore, a docking study was conducted on the products studied, and the interaction with the protein protease COVID-19 (PDB ID: 6LU7), our results indicate that the presence of the -OH group increases the affinity of these products, moreover, adsorption study by chromatography was made on silica gel as support; our outcome reveals that the -OH group creates an intramolecular hydrogen bond in the product P2, while in the product P3 will create a hydrogen bond with the silica gel which makes the two products P2 and P3 are very easy to separate by chromatography, this result is in excellent agreement with the Rf retention value. The study might provide a fundamental for developing natural anti-viral compound in promoting human health.

Mechanisms and Stereoselectivities in the NHC-Catalyzed [4 + 2] Annulation of 2-Bromoenal and 6-Methyluracil-5-carbaldehyde.

To disclose the reaction mechanism and selectivity in the NHC-catalyzed reaction of 2-bromoenal and 6-methyluracil-5-carbaldehyde, a systematic computational study has been performed. According to DFT computations, the catalytic cycle is divided into eight elementary steps: nucleophilic attack of the NHC on 2-bromoenal, 1,2-proton transfer, C-Br bond dissociation, 1,3-proton transfer, addition to 6-methyluracil-5-carbaldehyde, [2 + 2] cycloaddition, NHC dissociation, and decarboxylation. The Bronsted acid DABCO·H+ plays a crucial role in proton transfer and decarboxylation steps. The addition to 6-methyluracil-5-carbaldehyde determines both chemoselectivity and stereoselectivity, leading to R-configured carbocycle-fused uracil, in agreement with experimental results. NCI analysis indicates that the CH···N, CH···π, and LP···π interactions should be the key factor for determining the stereoselectivity. ELF analysis shows the main role of the NHC in promoting C-Br bond dissociation. The mechanistic insights obtained in the present work may guide the rational design of potential NHC catalysts.

Empowering spintronics performance of 3d transition metal adsorbed B4C3 monolayer: A DFT outlook

We investigated the structural, electronic, adsorption, and magnetic properties of 3d transition metals (TMs), including Ti, V, Cr, Mn, Fe, Co, Ni, and Cu, adsorbed on B4C3 using density functional theory (DFT). All the 3d-TMs adsorbed on B4C3 showed magnetic behavior except Ni. The density of states (DOS) revealed that Ti, V, Cr, and Co exhibited half-metallicity, whereas the remaining transition metals demonstrated semiconducting behavior. The Hirshfeld charge analysis revealed that the 3d-TMs donated electrons to the atoms of B4C3. Additionally, the NBOs and ELF analysis provided further confirmation of the charge transfer from the 3d-TMs to the host material. The PEDA analysis predicted that the Ni atom tightly adsorbs to the B4C3 surface, demonstrating the most stable system, while the B4C3–Cu system exhibits the least stability. Furthermore, we analyze the magnetic couplings between two TM adsorbates within the system. Specifically, V and Co adsorbed systems demonstrate ferromagnetic (FM), whereas Cr, Mn, and Fe exhibit an antiferromagnetic (AFM) coupling. These findings highlight the potential of these systems for applications in magnetic storage and spintronics.

Observations into quantum simulation, spectroscopy, electronic properties, pharmacokinetics and molecular docking analysis of lawsone against breast cancer

In this current investigation, structural and spectroscopic characteristics of the Lawsone (2-hydroxy-1,4-napthoquinone) molecule was examined by density functional theory (DFT) calculations. Lawsone's anti-cancer abilities against breast cancer proteins was investigated using molecular docking analysis. The optimization was performed through 6-311++G (d,p) basis set to determine the molecular geometry of lawsone. The vibrational frequencies of Lawsone were theoretically generated and compared to analytically determined FTIR and FT-Raman spectra. In this study, a theoretical UV–visible spectrum was generated, and experimental absorption was validated. The reactive potential of lawsone was explored further using a molecular electrostatic potential surface. The HOMO-LUMO energies and energy gap were used to evaluate the stability and molecular reactivity of the lawsone molecule. The charge distribution across the lawsone atoms was found via Mulliken and natural population analyses. The weak interactions of the lawsone molecule were analysed through RDG analysis. The topology of the lawsone molecule was explored through ELF and LOL analysis. The antioxidant potential was validated using the DPPH test. The drug-like features of lawsone were confirmed by physicochemical and pharmacokinetic tests, and molecular docking simulations revealed lawsone's binding affinity against breast cancer proteins, with the greatest affinity of –7.4 Kcal/mol observed against AKT1.