Electrostatic Potential Research Articles

Preference in the Type of Halogen Bonding Interactions within Co-Crystals of Anthraquinone with a Pair of Isosteric Perhalobenzenes

The preference in the type of halogen bond accepted by anthraquinone (C14H8O2) from two isosteric donors, namely 1,4-diiodoperfluorobenzene (C6I2F4) and 1,4-diiodoperchlorobenzene (C6I2Cl4), is reported. The two co-crystals, (C6I2F4)·(C14H8O2) and (C6I2Cl4)·(C14H8O2), are sustained primarily by I···O rather than π-type halogen bonds to form these multicomponent solids. The ability for each component to engage in two divergent halogen-bonding interactions generates a one-dimensional chain structure for each co-crystal. The bias in the halogen-bonding type is due to the difference in electrostatic potential between the carbonyl oxygen and the aromatic surface on the anthraquinone. To support this observed preference, the binding energies of the I···O halogen bond were quantified for both co-crystals by using density functional theory calculations and then compared to the interaction energy for related π-type halogen bond from previously reported structures.

Quantum chemical calculations and molecular dynamics simulations to investigate the mechanism of interaction of six dye levelers with copper surface

Six dye levelers are researched by quantum chemical calculations and molecular dynamics simulations. The electrostatic potential (ESP) and Hirshfeld charge of the levelers were calculated to compare the physical factors affecting their adsorption capacity (electrostatic effects) and to analyse the possible physical adsorption sites for each leveler. The average localised ionisation energy (ALIE) and the condensed Fukui function (CFF) of the levelers were calculated to compare the chemical factors (reactivity) affecting their adsorption capacity and to analyse the possible chemisorption sites for each leveler. On this basis, the adsorption capacity of the six levelers on the surface of Cu(111) at different temperatures was investigated through molecular dynamics simulations, and the adsorption characteristics of the six levelers were summarised.

Interaction of intractable gaseous SO2 with new adsorbent—Metal organic frameworks: M-MOF-74 (M = Co, Ni, Zn)

The nature of adsorption between MOF absorbent and SO2 remains a challenging issue due to the difficulty in understanding their interaction force and dynamic behavior on molecular level. Herein, a new series of M-MOF-74 (M = Co, Ni, Zn) with high SO2 adsorption performance were synthesized through an improved solvothermal method. The interaction between M-MOF-74 (M = Co, Ni, Zn) and SO2 was revealed by combining in-situ infrared spectroscopy and density functional theory (DFT) calculations. It was found that Zn-MOF-74 shows excellent SO2 uptakes (8.16 mmol g−1), significantly higher than that of Co-MOF (6.11 mmol/g) and Ni-MOF (6.36 mmol/g). These results were consistent with SO2 binding energies calculated at optimal adsorption sites, which were −11.1 kcal/mol, −12.2 kcal/mol, −18.2 kcal/mol for M-MOF-74 (M = Co, Ni, Zn), respectively. The specific adsorption behavior of Zn-MOF-74 towards SO2 is attributed to its higher negative attraction of electrostatic potential(∼48.2 kcal/mol)and van der Waals pulling forces (∼−2.6 kcal/mol). The higher interaction force between Zn-MOF-74 and SO2 was elucidated not only by their strong dominant dispersion interactions, but also by the formation of hydrogen bonding between SO2 and benzene ring, as demonstrated by independent gradient model (IGM) and infrared analysis. What's more, a unique radial SO2 movement with high speed of 323 p.m.2/ps, which was much higher than that of traditional molecular sieve (∼240 p.m.2/ps) adsorbent, were observed towards Zn-MOF-74 framework wall. Then the pore size of MOF-74 and SO2 motion trajectory was analyzed by Molecular Dynamics. This work gives insight into mechanisms on SO2 adsorption in MOFs.

Precise control of platinum coordination environment on fullerene-derived catalysts for oxygen reduction reaction

The interaction between catalysts and supports is recognized as a crucial factor influencing catalytic activity and stability. However, the carbon materials, which have been widely employed as the support at present, encounter challenges including intricate composition and the difficulty of precise control. In this study, the fullerene-derived carbon materials serve as support to electrocatalysts with low platinum. Fullerene-based materials, as the only carbon material with a well-defined molecular structure, have a controllable active site structure, which can provide a reaction model for studying metal-support interactions. Four kinds of fullerene-derived catalysts such as Pt/fullerene, Pt/nitrogen-doped fullerene, Pt/sulfur-doped fullerene, and Pt/phosphorus-doped fullerene, were synthesized. Once the coordination environment of the Pt particles was controlled, thus their catalytic performance was modulated. Despite a platinum loading of only 4.2%, Pt/N-fullerene demonstrates superior oxygen reduction activity and stability compared to commercial Pt/C (20%). Density functional theory calculations show that the introduction of heteroatoms can change the surface charge distribution of fullerenes, in which N-fullerene has a more negative electrostatic potential and can effectively anchor Pt. This research establishes a foundation for understanding the catalysts-support interaction and further precise control of the coordination environment of Pt. This provides new insights for designing efficient ORR catalysts.

Electron Properties of Baicalein and its Derivatives via Quantum Chemistry Calculation: The Effect of Hydroxyl-substitution at A and C Rings

Abstract: The electron properties of baicalein-family are of great importance in influencing its properties and corresponding bioactivities. In this work, we conducted comprehensive quantum chemistry calculations on pristine baicalein, and its two hydroxyl-substituted derivatives where the hydroxylsubstitution respectively occur at A and C rings. By contrasting with each other, the effects of the hydroxyl-substitution on the electron properties were studied from the aspects of the density of states, molecular orbital, electronic excitation, electrostatic potential, and electron delocalization. According to our computation, the hydroxyl-substitution results in variations in geometry and the consequent electron properties among the discussed molecules. Certainly, this research can contribute to the development of the research on the electron involved properties and the structure-property-activity relationship for the baicalein-family.

Electrostatic anharmonicity in cylindrical Penning traps induced by radial holes to the trap center

Abstract We present a systematic and quantitative investigation of the electrostatic anharmonicity in cylindrical Penning traps that is induced by the presence of radial holes for access to the trap center. The expected distortion of the electrostatic potential is studied as a function of the relative hole size, shape, arrangement, and number.

Synthesis, crystal structure and in-silico evaluation of arylsulfonamide Schiff bases for potential activity against colon cancer.

This report presents a comprehensive investigation into the synthesis and characterization of Schiff base compounds derived from benzenesulfonamide. The synthesis process, involved the reaction between N-cycloamino-2-sulfanilamide and various substituted o-salicylaldehydes, resulted in a set of compounds that were subjected to rigorous characterization using advanced spectral techniques, including 1H NMR, 13C NMR and FT-IR spectroscopy, and single-crystal X-ray diffraction. Furthermore, an in-depth assessment of the synthesized compounds was conducted through Absorption, Distribution, Metabolism, Excretion and Toxicity (ADMET) analysis, in conjunction with docking studies, to elucidate their pharmacokinetic profiles and potential. Impressively, the ADMET analysis showcased encouraging drug-likeness properties of the newly synthesized Schiff bases. These computational findings were substantiated by molecular properties derived from density functional theory (DFT) calculations using the B3LYP/6-31G* method within the Jaguar Module of Schrödinger 2023-2 from Maestro (Schrodinger LLC, New York, USA). The exploration of frontier molecular orbitals (HOMO and LUMO) enabled the computation of global reactivity descriptors (GRDs), encompassing charge separation (Egap) and global softness (S). Notably, within this analysis, one Schiff base, namely, 4-bromo-2-{N-[2-(pyrrolidine-1-sulfonyl)phenyl]carboximidoyl}phenol, 20, emerged with the smallest charge separation (ΔEgap= 3.5780 eV), signifying heightened potential for biological properties. Conversely, 4-bromo-2-{N-[2-(piperidine-1-sulfonyl)phenyl]carboximidoyl}phenol, 17, exhibited the largest charge separation (ΔEgap= 4.9242 eV), implying a relatively lower propensity for biological activity. Moreover, the synthesized Schiff bases displayed remarkeable inhibition of tankyrase poly(ADP-ribose) polymerase enzymes, integral in colon cancer, surpassing the efficacy of a standard drug used for the same purpose. Additionally, their bioavailability scores aligned closely with established medications such as trifluridine and 5-fluorouracil. The exploration of molecular electrostatic potential through colour mapping delved into the electronic behaviour and reactivity tendencies intrinsic to this diverse range of molecules.

An interface formulation for the Poisson equation in the presence of a semiconducting single-layer material

In this paper, we consider a semiconducting device with an active zone made of a single-layer material. The associated Poisson equation for the electrostatic potential (to be solved in order to perform self-consistent computations) is characterized by a surface particle density and an out-of-plane dielectric permittivity in the region surrounding the single-layer. To avoid mesh refinements in such a region, we propose an interface problem based on the natural domain decomposition suggested by the physical device. Two different interface continuity conditions are discussed. Then, we write the corresponding variational formulations adapting the so called three-fields formulation for domain decomposition and we approximate them using a proper finite element method. Finally, numerical experiments are performed to illustrate some specific features of this interface approach.

New Theobromine Apoptotic Analogue with Anticancer Potential Targeting the EGFR Protein: Computational and In Vitro Studies.

The aim of this study was to design and examine a novel epidermal growth factor receptor (EGFR) inhibitor with apoptotic properties by utilizing the essential structural characteristics of existing EGFR inhibitors as a foundation. The study began with the natural alkaloid theobromine and developed a new semisynthetic derivative (T-1-PMPA). Computational ADMET assessments were conducted first to evaluate its anticipated safety and general drug-likeness. Deep density functional theory (DFT) computations were initially performed to validate the three-dimensional (3D) structure and reactivity of T-1-PMPA. Molecular docking against the EGFR proteins was conducted to investigate T-1-PMPA's binding affinity and inhibitory potential. Additional molecular dynamics (MD) simulations over 200 ns along with MM-GPSA, PLIP, and principal component analysis of trajectories (PCAT) experiments were employed to verify the binding and inhibitory properties of T-1-PMPA. Afterward, T-1-PMPA was semisynthesized to validate the proposed design and in silico findings through several in vitro examinations. DFT studies indicated T-1-PMPA's reactivity using electrostatic potential, global reactive indices, and total density of states. Molecular docking, MD simulations, MM-GPSA, PLIP, and ED suggested the binding and inhibitory properties of T-1-PMPA against the EGFR protein. The in silico ADMET predicted T-1-PMPA's safety and general drug-likeness. In vitro experiments demonstrated that T-1-PMPA effectively inhibited EGFRWT and EGFR790m, with IC50 values of 86 and 561 nM, respectively, compared to Erlotinib (31 and 456 nM). T-1-PMPA also showed significant suppression of the proliferation of HepG2 and MCF7 malignant cell lines, with IC50 values of 3.51 and 4.13 μM, respectively. The selectivity indices against the two cancer cell lines indicated the overall safety of T-1-PMPA. Flow cytometry confirmed the apoptotic effects of T-1-PMPA by increasing the total percentage of apoptosis to 42% compared to 31, and 3% in Erlotinib-treated and control cells, respectively. The qRT-PCR analysis further supported the apoptotic effects by revealing significant increases in the levels of Casp3 and Casp9. Additionally, T-1-PMPA controlled the levels of TNFα and IL2 by 74 and 50%, comparing Erlotinib's values (84 and 74%), respectively. In conclusion, our study's findings suggest the potential of T-1-PMPA as a promising apoptotic anticancer lead compound targeting the EGFR.

Effects of Mn doping on the conduction mechanism and dielectric nonlinearity of Na0.5Bi0.5TiO3 thin film

In this work, the conduction mechanism and dielectric nonlinearity of undoped and Mn-doped Na0.5Bi0.5TiO3 (NBT) films were investigated. The potential conduction mechanism in relatively low electric fields should be dominated by hopping conduction rather than typical Ohmic conduction. In the high electric field region, the conduction mechanism is dominated by Poole–Frenkel emission and Schottky emission. The enhancement of electrical insulation of NBT films after Mn doping was shown to result from a decrease in oxygen vacancies and elevation of the conduction energy barrier. Furthermore, significant improvements in the nonlinearity of both the dielectric constant and polarization of Mn-doped NBT films were observed, as indicated by the results of Rayleigh fitting and first-order reversal curve distributions. Such enhancements were attributed to the reduction in domain wall pinning, decreased interference from electrostatic potential and improved leakage characteristics.

Synergistic regulation of chloride anion recognition using a triple-functional sites receptor with two different cationic effectors.

The synergistic regulation of the multi-functional sites on one receptor molecule with different cationic effectors for anion recognition is scarce to be well understood from the experiment and theory. In this work, a new anion receptor with three functional zones including ether hole, biurea and double bipyridine groups (EUPR) is designed expecting to enhance the chloride anion recognition together with a rational synthesis path being proposed based on four simple and mature organic reaction steps. The conformational structures of the designed receptor EUPR and the binding behaviors for three kinds of ions (Cl-, Na+, and Ag+) are deeply investigated by using density functional theoretical calculations. It is found that Cl- binding via the hydrogen bond interaction can be significantly enhanced and synergistically regulated by the two kinds of cations and the corresponding conformational changes of receptor EUPR. Especially, the conformational pre-organization of receptor caused by the encapsulation of sodium ion into ether hole is benefit to the binding for Cl- in both thermodynamics and kinetics. Na+ binding, in turn, can ever be enhanced by chloride anion, whereas it seems that Ag+ binding cannot always be enhanced by chloride anion, reflecting an electrical complementary matching and mutual enhancement effect for different counter ions. Moreover, solvent effect calculations indicate that EUPR may be an ideal candidate structure for Cl- recognition by strategy of counter ion enhancement in water. Additionally, a visual study of intermolecular noncovalent interaction (NCI) and molecular electrostatic potential (ESP) are used for the analysis on the nature of interactions between receptor and bound ions.

Complexation of Hexavalent Neptunium(VI) with Oxydiacetic Acid and Its Amide Derivatives in Aqueous Solution: Spectrophotometry and DFT Calculations.

Unfolding the solution coordination chemistry of high-valent transuranium elements with the "CHON"-type ligands is important to understand the fundamental chemistry of actinides and to design more efficient extractants for partitioning of transuranium elements in advanced nuclear fuel cycles. Here, the complexation of a hexavalent neptunyl ion (NpO22+ or Np(VI)) with oxydiacetic acid (ODA) has been systematically investigated in comparison with its amide analogues N,N-dimethyl-3-oxa-glutaramic acid (DMOGA) and N,N,N',N'-tetramethyl-3-oxa-glutaramide (TMOGA) both experimentally and computationally. The formation of both 1:1 and 1:2 complexes between Np(VI) and the three ligands was identified by spectrophotometry, and their stability constants were obtained and compared with those of hexavalent U(VI) and Pu(VI). The corresponding bonding nature is elucidated by using energy decomposition analysis (EDA), electrostatic potential (ESP), ELF contours, and natural orbitals for chemical valence (NOCV) methods, which shows that the Np-O bonds are essentially ionic in character and the unoccupied 6d orbitals of Np play a key role in enhancing the covalent interactions between Np(VI) and the three ligands.

Selective Hydrolysis of Ovalbumin by Zr-Based Lacunary Polyoxotungstate in Surfactant Solutions.

This study aims to design an artificial metalloprotease based on a Zr-containing polyoxometalate Na8[Zr(W5O18)2] [Zr(W5)2] for the hydrolysis of ovalbumin (OVA) in the presence of different surfactants, which can be used in many areas of the biological and medical sciences, particularly for targeted proteolytic drug design. For this reason, parameters, including the free energy of binding, the chemical nature of amino acid residues, secondary structures, and electrostatic potentials, of Zr(W5)2-OVA and Zr(W5)2-OVA-surfactant were analyzed by molecular docking simulations. The investigations showed that the presence of surfactants decreases the binding affinity of Zr(W5)2 for OVA amino acids, and hydrogen bonds and van der Waals interactions are formed between Zr(W5)2 and OVA amino acids. Additionally, GROMACS further illustrated the significance of SDS and CTAB surfactants in influencing the conformational changes of the OVA that lead to selective protein hydrolysis. In agreement with molecular dynamics simulation results, the experimental analysis showed more protein hydrolysis for the Zr(W5)2-OVA-surfactant systems. For instance, circular dichroism spectroscopy indicated that Zr(W5)2-OVA-CTAB and Zr(W5)2-OVA-TX-100 were more hydrolytically efficient due to the increased level of β-structures rather than α-chains, which showed that surfactants can facilitate the accessibility of Zr(W5)2 to the cleavage sites by inducing partial unfolding of the OVA structure.

Enhancing the thermostability of the leucine dehydrogenase from Planifilum fimeticola through rational design of the flexible region

LeuDH catalyzes the reversible deamination of L-leucine and certain branched-chain aliphatic amino acids, resulting in the corresponding α-keto acids. This process has received considerable attention in the food and pharmaceutical industries. Although LeuDH from Planifilum fimeticola shows higher catalytic efficiency, its lack of thermostability limits its widespread use in industrial applications. This study identified a mutant, S220P/T347K, with enhanced thermostability through rational design. The experimental results show that under optimal temperature conditions of 65 °C, the half-life (t1/2) of the mutant is 2.94 times longer than that of the wild type, and it does not affect the catalytic activity. Molecular dynamics and 3D structural analysis revealed that the S220P/T347K mutant's increased thermostability mainly results from decreased flexibility, enhanced hydrophobicity, and a favorable electrostatic potential. Furthermore, the mutant's increased catalytic efficiency and specific activity may result from its tighter binding with small molecule substrates. This study is the first to use rational design to modify PfleuDH, effectively enhancing its thermostability and catalytic activity. It provides a simple and effective method for strengthening LeuDH in industrial applications.

Exploring 4-chloro chalcone: Synthesis, spectroscopic, chemical reactivity, topological, hirshfeld surface, drug-Likeness, molecular docking and assessment of electronic properties in diverse solvents

Chalcones are a significant class of naturally occurring chemical substances and their derivatives are extremely influential in the field of biological industries. In the current study, the title composite,4 - Chlorochalcone has undergone extensive investigation to understand its spectral properties using a combination of experimental and theoretical calculations. Fourier transform (FT-IR) infrared and FT-Raman characterizations provided valuable insights into the vibrational assignments (functional groups) in the header molecule, while ultraviolet–visible (UV–Vis) spectroscopy explored its electronic transitions and absorbance characteristics. The electronic properties were studied for the solvents viz., ethanol, methanol, DMSO, acetonitrile and benzene through theoretical-computational DFT calculations, revealing details about their molecular orbitals, electronic energies, and other energy parameters. Additionally, the NBO-natural bond orbital analysis shed light on the chemical bonding and electron distributions by donor and acceptor atoms. Furthermore, MEP- molecular electrostatic potential was analyzed for the various solvents and the calculated energy parameters were obtained. A drug-likeness evaluation was performed to assess its potential as a drug candidate based on its molecular properties. Moreover, the topological analysis and electron-hole distributions, contributed to a comprehensive understanding of electron density and localization within the molecule for the solvents viz., ethanol, methanol, DMSO, acetonitrile and benzene. Molecular docking investigations, as well as the Ramchandran plots, revealed that substituents targeting amino acids contribute to the antiviral action of the header compound. The potential of 4′-Chlorochalcone (ligand) as an antiviral agent offers promising prospects for further exploration and development in various therapeutic areas within the field of medicinal chemistry.

Design, one-pot novel synthesis of substituted acridine derivatives: DFT, structural characterisation, ADME and anticancer DNA polymerase epsilon molecular docking studies

A novel type of reaction synthesis of an acridine derivative alkaloid of 9-chloro-1-methylacridine-4-carboxylic acid (CMAC) and structurally characterised. FT-IR, 1H NMR, 13C NMR, and GC-mass spectrometry were used. Density functional theory calculations were performed to understand the electronic properties of the molecular structures, including the frontier molecular orbital (FMO), molecular electrostatic potentials (MEP), NLO material properties, RDG studies, and global chemical reactivity descriptors. Furthermore, Theoretical IR, a vibrational wavenumber was obtained for the title compound by simulation and compared with the experimental wavenumbers. Vibrational energy distribution analysis (VEDA) software was used for potential energy decomposition (PED) analysis. Finally, the bioavailability of the title compound was examined by (ADME/Tox) absorption, distribution, metabolism, and excretion properties. DNA polymerase epsilon, which carries a P301R substitution (PDB ID: 6g0a), was used as the receptor for employing an in silico molecular docking process. The docking study revealed the significant interactions between the receptor active sites and the CMAC ligand.

Synthesis, crystal structure, Hirshfeld surface analysis, spectral characterisation, non-covalent interactions and anti-microbial investigation on morpholinium adipate: a combined experimental and DFT approach

MPAA was synthesised and evaluated using spectroscopic methods and quantum chemical computations in the proposed investigation. Extensive quantum chemical computations were employed to analyse FT-IR, FT-Raman and NMR spectra of molecule morpholinium adipate (MPAA). The results of a single crystal X-ray diffraction (SCXRD) experiment were compared with estimated structural characteristics. In conjunction with the scaled force constants, a comprehensive vibrational assignment is provided for the 96 anticipated vibration modes of MPAA. Charge transport inside the molecule is exposed by the band gap energy of 5.959 eV, which is the consequence of the predicted Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) values of −6.991 and −1.031 eV, respectively. The inter- and intramolecular H-bonding contacts in the molecule were studied using natural bond orbital analysis to learn more about the biological active site. The eventual charge transfer inside the molecule is supported by frontier molecular orbital analysis and natural bond orbital analysis. The anti-bonding of H15–O24 atoms and the lone pair N14 had the greatest stabilising energy at 16.52 kcal/mol. Using Hirshfeld surface analysis methods, intermolecular connections and crystal packing of MPAA are investigated. The fukui and electrostatic potential plot analyses can provide information about the molecule’s electrophilic and nucleophilic locations. Antimicrobial tests have been performed to see how well the chemical worked against various bacterial and fungal strains. Docking of 8OEO (Aspergillus Niger), 7C2O (Candida parapsilosis), 2O6I (Enterococcus faecalis) and 1DZO (Pseudomonas aeruginosa) proteins has been done, and lowest binding energy −4.57 kcal/mol has been achieved for 7C2O protein.

Structure–reactivity relationships in the ionic-liquid-catalyzed oxidation of cumene: Cation effects

Cumene oxidation is a key step in the industrial synthesis of phenol via cumyl hydroperoxide (CHP) formation. Ionic liquids (ILs) are attractive as green, metal-free alternatives catalysts for this reaction, but few studies have explored their potential. The study of the relationship between the structure and catalytic performance of ILs is crucial for the development of ionic liquids with excellent performance. In this study, we aimed to establish a theoretical protocol to evaluate the catalytic activity of ILs for cumene oxidation, as well as the structure–activity relationship, using density functional theory calculations. The calculations showed that the catalytic activity of the studied ILs decreased as follows: 1-n-butyl-3-methylimidazolium bromide > 1-butyl-1-methylpyrrolidinium bromide > N-n-butylpyridinium bromide > triethylammonium bromide > 1-n-butyl-2-methylpyrrolinium bromide. Moreover, the polarity, solubility, and maximum electrostatic potential of the ILs were linearly correlated with their catalytic activity. The theoretical predictions were verified by experiment. Additionally, DFT calculation and EPR analysis demonstrated that the catalytic activity of ionic liquids originates from the formation of hydrogen-abstracting radicals. Furthermore, using 1-butyl-1-methylpyrrolidinium bromide as a representative catalyst, we optimized the reaction conditions, a cumene conversion of 24.2 % and a CHP selectivity of > 90 % were obtained. Compared with the aqueous NaOH as a stabilizing agent, the reaction time is reduced by 8 h. This study provides new insights for designing efficient, low-cost, and environmentally friendly catalysts for cumene oxidation.

Synthesis, solvent role, absorption and emission studies of cytosine derivative

The (E)-4-((4-hydroxy-3-methoxy-5-nitrobenzylidene) amino) pyrimidin-2(1H)-one (C5NV) was synthesized from cytosine and 5-nitrovanilline by simple straightforward condensation reaction. The structural characteristics of the compound was determined and optimized by WB97XD/cc-pVDZ basis set. The vibrational frequencies were computed and subsequently compared to the experimental frequencies. We investiated the electronic properties of the synthesized compound in gas and solvent phases using the time-dependent density functional theory (TD-DFT) approach, and compared them to experimental values. The fluorescence study showed three different wavelengths indicating the nature of the optical material properties. Frontier molecular orbital (FMO) and molecular electrostatic potential (MEP) analyses were conducted for the title compound, and electron localized functions (ELF) and localized orbital locators (LOL) were used to identify the orbital positions of localized and delocalized atoms. Non-covalent interactions (H-bond interactions) were investigated using reduced density gradients (RDGs). The objective of the study was to determine the physical, chemical, and biological properties of the C5NV. The molecular docking study was conducted between C5NV and 2XNF protein, its lowest binding energy score is −7.92 kcal/mol.

Significant Increase in the Dipole Moment of Graphene on Functionalization: DFT Calculations and Molecular Dynamics Simulations.

The limited solubility of graphene in water can be attributed to the existence of π-π bonds connecting its layers. Functionalized graphene or graphene oxide (GO) is frequently produced in order to overcome the shortcomings of graphene. Using density functional theory (DFT) calculation, functionalized graphene with various combinations of hydroxyl, epoxy, and carboxylic functional groups were investigated computationally. The study focused on the effects of functional group combinations on the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies, giving information about the chemical reactivity and stability of the molecules under investigation. Global chemical reactivity descriptors, including chemical hardness, softness, electronegativity, chemical potential, and electrophilicity index, were calculated to further elucidate the overall stability and reactivity of the molecules. The results demonstrated that the introduction of oxygen-containing functional groups on graphene significantly influenced its electronic properties, leading to variations in the chemical reactivity and stability. Molecular electrostatic potential (MEP) maps highlighted the susceptibility of specific regions to electrophilic and nucleophilic attacks. The flexibility and stability of functionalized graphene through root mean square fluctuation (RMSF) and root mean square deviation (RMSD) analyses indicate the stability of functionalized graphene in water. This comprehensive computational investigation provides valuable insights into the design and understanding of functionalized graphene for potential applications in drug delivery.