6-31G Basis Set Research Articles

Structures, bonding aspects and spectroscopic parameters of morin, myricetin, and quercetin with copper/zinc complexes: DFT and TDDFT exploration.

In the present work, DFT/TDDFT techniques is used to analyze structure, bonding, reactivity and electronic transitions of quercetin, morin, myricetin with their metal (Cu and Zn) complexes. In order to comprehend metal complexes and ligands reactivity patterns, we calculated energy gaps between frontier molecular orbitals. Global reactivity characteristics, such as ionization potential, electronegativity (χ), hardness (η), softness (S), electrophilicity index (ω) electron affinity, and chemical potential (μ), were computed based on the FMO energies. Molecular electrostatic potential (MEP) maps were used to identify nucleophilic and electrophilic sites in complexes. Within the examined complexes, TDDFT and NBO analysis shed light on bonding, electronic transitions and stabilizing interactions. Ligands morin, myricetin, and quercetin exhibited higher HOMO-LUMO gap than their corresponding metal complexes, suggesting electron transfer may be faster in the metal complexes. The metal complexes displayed more negative electrostatic potentials. The absorption spectra of the ligands ranged from 258 to 360nm, whereas their complexes exhibited a broader range from 252 to 1035nm. These spectra provided important insights into charge transfer and electronic transitions, enhancing our knowledge of electronic and bonding characteristics of such compounds. G16 software is used to optimize all species. B3LYP functional was employed in combination with LanL2DZ basis set for Cu and Zn, and 6-311G(d,p) basis set for other atoms (C, H and O). Natural bond orbital examination was conducted in order to investigate interactions between the filled orbitals of one unit and empty orbitals of other unit. ORCA software was utilized to compute spectral features, incorporating ZORA method to account for relativistic effects. TDDFT studies is carried out using B3LYP functional to calculate excitation energies.

DFT, TD-DFT, QTAIM and NBO investigations of the interaction between sulfur mustard and metal porphyrins induced in carbon nanocone (M-PCNC, M = Fe2+ and Mg2+)

In this study, the adsorption behavior of sulfur mustard on metal porphyrins replaced in carbon nanocone (M-PCNC, M = Fe2+ and Mg2+) is explored using density functional theory (DFT) calculations. Energetics, physical parameters, and electronic properties are determined utilizing the M06-2X approach and the 6-31G(d) basis set. Based on the obtained results, the sulfur mustard exhibits strong adsorption onto the M-PCNCs, which denotes a chemisorption process between species. Furthermore, the findings suggest that the M-PCNCs are effective adsorbents in eliminating undesired sulfur mustard molecules from the surroundings. The data also show that the energy gap (or work function) of the M-PCNC structures is not affected by the adsorption of sulfur mustard, suggesting that they are unsuitable for use as sensors for the sulfur mustard in terms of electronic conductivity or work function. The UV-visible spectra of bare Fe-PCNC are also compared to its corresponding complexes, which reveals the adsorption of sulfur mustard does not alter the spectra of the Fe-PCNC and cannot act as a UV-based sensitive material for detecting sulfur mustard.

Discovery of iron-oxo-catalyzed oxidation of fluorophenyl systems to carbonyls or epoxides: reactive intermediates determined mechanism.

Carbonyl and epoxide compounds play crucial roles in organic synthesis, and the utilization of metal catalysis offers distinct advantages. However, the catalysis of their synthesis by high-valent iron-oxo remains a challenge. In this study, we investigated iron-oxo-catalyzed phenyl systems in detail. Our results show that the carbon atoms on the aromatic ring are positively charged by replacing a hydrogen atom with a fluorine atom, which leads to different catalytic mechanisms. Specifically, the cationic intermediate formed via a double-electron transfer in the low-spin (LS) state of a non-fluorinated benzene ring transforms into a radical intermediate via single-electron transfer when fluorine substitution occurs. Further computational investigations revealed that different intermediates in LS drive the formation of different products. The carbocation intermediate strongly favors the generation of carbonyl compounds through the migration of the ipso - hydrogen (known as the "NIH shift"). In contrast, the radical intermediate exhibits kinetic advantages in this pathway, leading to the formation of epoxides. This research provides theoretical support and facilitates the exploration of innovative pathways for carbonyl and epoxide synthesis. Computing was performed via Gaussian 09 software. Geometric optimization, transition state search, and intrinsic reaction coordinate (IRC) analysis were conducted via the hybrid functional B3LYP and the 6-311G(d,p) basis set. Single-point energy calculations were performed via a higher-level basis set, def2-TZVP. Multiwfn 8.0 and VMD 1.9.1 software are utilized for spin density and molecular frontier orbital analysis, as well as for graphically representing key intermediates.

Computational Investigation of Pristine, Al-, and Ga-Doped Zn12O12 nanoclusters as Detection Platforms for Methadone in gas and solvent phases

Electrochemical sensors are emerging as promising tools for point-of-care diagnostic medical devices, benefiting from advancements in nanomaterials. These nanomaterials enable the development of smaller, more sensitive, and selective sensors while reducing fabrication and maintenance costs. This work presents a comprehensive theoretical investigation of the potential application of pristine, Ga- and Al-doped Zn12O12 nanoclusters for detecting methadone, a critical analyte in various medical and law enforcement applications. Employing density functional theory (DFT) calculations at the B3LYP-D level with the 6-311G (d, p) basis set, we have elucidated the interactions between these nanoclusters and methadone. The results reveal that methadone exhibits intense adsorption energies of -41.02, -39.79, and -59.77 kcal/mol on the pristine Zn12O12, GaZn11O12, and AlZn11O12 nanoclusters, respectively, in their most stable configurations. The doped nanoclusters, GaZn11O12 and AlZn11O12, displayed significant gap energies (Eg) changes upon methadone adsorption, indicating enhanced sensitivity towards this analyte. The UV-Vis spectroscopic analysis showed that methadone adsorption on the GaZn11O12 and AlZn11O12 nanoclusters led to distinct spectral shifts and oscillator strength variations compared to the Zn12O12 nanocluster. The transition theory calculations highlighted the GaZn11O12 nanocluster's short recovery time of 0.44 seconds, a crucial attribute for practical applications. Solvent effect studies demonstrated the stability of the methadone/GaZn11O12 complex in water and revealed its heightened polarization, as evidenced by the increased dipole moment. These findings suggest that the GaZn11O12 nanocluster is a promising candidate for detecting methadone in gas and liquid phases, with favorable attributes such as high sensitivity, rapid reversibility, and stability in gas and aqueous environments. Thus, this nanocluster can be used in sensor devices.

Novel Fullerene-Based Dyes for Solar Cells Applications: Insights from Density Functional Theory and Time Dependent Density Functional Theory Investigations

Fullerene-based organic dyes hold significant promise for advancingsolar cell technologies due to their exceptional optoelectronic properties. This study investigates two novel fullerene-based dyes, Fullerene Dye 1 and Fullerene Dye 2 (FD1 and FD2), using Density Functional Theory (DFT)and Time-Dependent Density Functional Theory(TD-DFT)to evaluate their potential for solar cell applications. The electronic properties, including the Highest Occupied Molecular Orbital (HOMO), Lowest Unoccupied Molecular Orbital (LUMO), and HOMO-LUMO (H-L) energy gaps, were analyzed using the B3LYP functional with a 6-31G basis set, incorporating solvation effects with dichloromethane (DCM) in the Polarizable Continuum Model (PCM). FD1 exhibited a HOMO of -5.123 eV, a LUMO of -3.458 eV, and an H-L gap of 1.665 eV, while FD2 showed a slightly larger gap of 1.807 eV with a HOMO of -5.261 eV and a LUMO of -3.454 eV. Time-dependent DFT analysis revealed maximum absorption wavelengths (𝜆max) of 997.10 nm and 995.16 nm for FD1 and FD2, respectively, with corresponding oscillator strengths of 0.0075 and 0.0048. The light-harvesting efficiencies, LHEs of FD1 and FD2 were 0.018 and 0.012, respectively. Both dyes demonstrated favorable reorganization energy, 𝜆=0.15eV, driving force for charge injection, Δ𝐺inj= 0.542eV for FD1 and 0.546 eV for FD2, and low driving force for charge recombination (Δ𝐺CR), indicating strong potential for efficient charge separation. These findings provide valuable insights into the electronic, optical, and charge transfer properties of fullerene-based dyes, with FD1 exhibiting a more balanced performance. The study highlights the potential of these dyes for enhancing the efficiencies of organic, dye-sensitized solar cells (DSSCs) and provides a foundation for future experimental validation and optimization.

Computational investigation of charge transfer mechanisms in dye-sensitized solar cells: unraveling the influence of anchoring groups in 2-styryl-5-phenylazo-pyrrole designed dyes

The proposed dyes demonstrated characteristics conducive to achieving high-power conversion efficiency (PCE) in dye-sensitized solar cells (DSSCs). Novel azo dyes diverse anchoring groups, including carboxylic acid, carboxylic diacid, biscarbodithiolic acid, phosphonic acid, and sulfonic acid, were examined to assess their impact on electronic and optical properties within DSSCs. A computational investigation was conducted to design and evaluate charge transfer mechanisms using azo-pyrrole-based dyes for DSSCs performed with the Gaussians 09 and employing TD-DFT techniques with functions like B3LYP and a 6-31G (d, p) basis set to analyze ground and excited state characteristics. Enhanced charge transfer was observed due to improved molecular properties within DSSCs. The analysis encompassed electronic and optical properties, UV-Vis absorption spectra, light harvesting efficiency, and hardness to elucidate the effects of various anchoring groups. Carboxylic acid-based dyes exhibited broad absorption spectra, the longest maximum wavelength, and the highest light harvesting efficiency, indicating proficient electron injection capabilities.

Quantum Chemical Calculation and in silico Molecular Modelling Studies on Some Multi-targeting Anti-Inflammatory Inhibitors

Problem Statement: Inflammation plays a key role in many chronic diseases, including autoimmune disorders and arthritis. There are some of the natural compounds, which possess anti-inflammatory properties and offer significant therapeutic potential. Computer-aided molecular design helps to discover the Quantitative Structure Activity Relationship (QSAR) of the molecules. Aims: This study aims to provide a deeper understanding of the electronic structure and reactivity behaviour of natural compounds to design novel leads with enhanced biological activity. Methodology: Natural anti-inflammatory molecules from plant and marine sources were identified through an extensive literature review. Compounds such as Oleocanthal, Viridicatin, Liquiritin, and Nobiletin were selected for analysis. Their electronic structures were studied using Density Functional Theory (DFT) with the B3LYP functional and 6-311G(d,p) basis set to calculate geometric and electronic parameters, reactivity descriptors, and molecular electrostatic potential (MEP) maps. Physicochemical properties and drug-likeness were assessed through in silico ADMET studies. Finally, molecular docking simulations were performed to evaluate the binding affinities and interactions of the selected compounds with key inflammatory targets, including IL-17, MAPK, TNF-α, and MMP-9. Results: The DFT calculations revealed critical insights into the electronic distribution and reactivity patterns of the compounds, identifying potential interaction sites. ADMET predictions confirmed favourable drug-likeness and safety profiles, while docking studies highlighted significant binding affinities, particularly for Liquiritin, which demonstrated the highest binding efficiency among the tested compounds. Conclusion: By integrating quantum chemical calculations and molecular modelling, this study provides a comprehensive framework for exploring the QSARs of natural anti-inflammatory compounds. The findings contribute to the rational design and discovery of novel anti-inflammatory drugs with improved therapeutic potential.

IDENTIFICATION OF QUINOLONE-TRAIZOLE HYBRIDS AS POTENTIAL INHIBITORS USING IN SILICO APPROACH

Alzheimer’s disease (AD) is a most common form of dementia and results in memory loss, disorientation, impaired thinking and changes in personality as well as mood. The dementia cases mostly turn into the Alzheimer’s disease (AD). Another disease, the Parkinson’s disease (PD), mainly affects dopaminergic neurons in substantia nigra. A series of previously synthesized quinolone-triazole hybrids were investigated and evaluated for their anti-acetyl cholinesterase and against monoamine oxidase reactive properties through in silico characterization. The ground state electronic properties were determined by electron density of the compounds through DFTs (density functional theory) calculation. The geometries of all compounds were optimized using Becke-3-parameter-Lee-Yang-Parr (B3LYP) method and 6-311g basis set. Docking studies were conducted using the AutoDock and Molecular Operating Environment (MOE) software and the results of the potent derivatives found to be encouraging. The data confirmed that all the compounds have drug-like properties and was further confirmed by ADMET (absorption, distribution, metabolism, excretion and toxicity) properties.

Mixed Micellization and Density Functional Theory (DFT) Studies on the Molecular Interactions between Gemini and Nonionic Surfactants

In the present study, the mixed micellization behavior of gemini surfactant-1, 5-bis (N-hexadecyl- N, N-dimethylammonium) pentane dibromide (G5) with non-ionic surfactant triton X-100 (TX-100) was investigated in the micellar phase by utilizing the conductometric technique. The deviation of ideal critical micelle concentration (cmc*) from experimental critical micelle concentration (cmc) has been estimated using well-known Clint's theory of mixed micelles. The regular solution approximation was used to determine the interaction parameter (β) and found to be negative. The negative values of β at all mole fractions confirm an attractive interaction between two mixed components. The activity coefficients and excess Gibbs free energy of mixed micelles have been calculated by using different approximations, like Rubingh, Lange and Motomura. Counterion binding (g) computed from the post and premicellar slopes of specific conductance vs. concentration graph. Overall, in most of cases, in presence of TX-100, the counterion binding of gemini surfactant was found to be less in magnitude. The molecular interaction was also investigated by the density function theory (DFT). A polarizable continuum model (PCM) was used (with water as a solvent) to optimize the single surfactants and their mixture. The computational process was carried out by the B3LYP method and the 6-31G basis set.

Structural, electronic, and spectroscopic properties of oxadiazole isomers in the light of DFT computational study

Oxadiazoles, a class of nitrogen-containing heterocycles, exhibit diverse applications in pharmaceuticals, industry, and other fields. This study employs Density Functional Theory (DFT) to investigate the structural, electronic, and spectroscopic properties of four oxadiazole isomers. The B3LYP functional and the 6-311G(d,p) basis set were used for calculations. Frontier orbital energies, energy gap, chemical reactivity descriptors, dipole moment, and thermodynamic properties were computed. Additionally, IR and UV spectra were analyzed. The results indicate significant variations in electronic and thermodynamic properties among the isomers. Isomer 4 demonstrated the highest stability and electrophilicity. The calculated IR and UV spectra were compared with available experimental and theoretical data. The study provides valuable insights into the structural and reactivity trends within the oxadiazole family, contributing to a deeper understanding of their potential applications.

A COMPARATIVE THEORETICAL INVESTIGATION OF MAGNESIUM INSERTION INTO THE C-X BOND IN VINYL HALIDES (X = F, Cl, AND Br)

In the present study, the insertion of the magnesium atom into the carbon halogen bond of vinyl halides (X = F, Cl, and Br) is studied via B3LYP density functional calculations with a 6-311G(d,p) basis set. A 3-centered transition state with a single imaginary frequency is obtained for all three reactions. The potential energy profile is determined in both directions for all the systems along the intrinsic reaction coordinate. All the transition states obtained lie on the potential energy surface. The three Grignard reactions are exothermic in nature, as indicated by the energetics of the reactions. Electron correlation inclusion has increased the exothermicity of the reactions. Atom in molecules (AIM) analysis predicted the ionic character of the Mg-C and X-Mg bond in the product, C2H3MgX, where X = F, Cl, and Br, as compared to all the other bonds. Results obtained in our study at the DFT level are in agreement with the previous MP2 and HF calculations.

Nanoring interactions with bio-relevant molecule: A quantum chemical approach to C18 and B9N9 systems.

This study investigates the interaction of a synthetic bio-relevant molecule with C18 and B9N9 nanorings, exploring their potential applications in sensing and drug delivery. Employing Density Functional Theory (DFT) at the ωB97XD level with the 6-31G(d,p) basis set, we computed the adsorption and electronic properties of the resulting nanocomplexes. A total of ten distinct configurations were identified for the interactions, with adsorption energies ranging from -6.75 to -12.62kcal/mol for the C18@target molecule and -9.01 to -18.46kcal/mol for the B9N9@target molecule. Notably, alterations in the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) upon interaction suggest an enhancement in electrical conductivity. The effect of aqueous media was also examined, revealing an increase of approximately 2.0 Debye in the dipole moments of the most stable nanocomplexes. Additional analyses, including reduced density gradient (RDG), UV-Vis spectroscopy, and Quantum Theory of Atoms in Molecules (QTAIM), were conducted in both gas and aqueous phases. Our findings indicate that C18 and B9N9 nanorings exhibit significant promise as candidates for drug delivery and sensing applications, particularly due to their enhanced electronic properties upon interaction with the bio-relevant molecule.

Regioselectivity study of 1,3-dipolar cycloaddition of 2-azido-N-(4-diazenylphenyl)acetamide with terminal alkyne through DFT analysis

The mechanism and regioselectivity of 1,3-dipolar reaction of 2-azido-N-(4-diazenylphenyl) acetamide and an alkyne have been studied in gas phase and in DMSO using the B3LYP-GD3 functional and 6-31G(d,p) basis set. The reaction followed a one-step mechanism with asynchronous TSs. The calculated global reactivity indices calculated revealed, among other things, the nucleophile character of the 2-azido-N-(4-diazenylphenyl)acetamide and the electrophile character of the alkyne (4-bromo-2-chloro-1-ethynylbenzene), in addition to an electron transfer from the 4-bromo-2-chloro-1-ethynylbenzene towards the 2-azido-N-(4-diazenylphenyl) acetamide. The calculated local reactivity indices predicted the formation of the 1,4-triazole, with the most nucleophilic nitrogen and the most electrophilic carbon favoring its formation. However, analysis of the activation energies and thermochemistry parameters showed that the 1,5 triazole is energetically favorable and more stable under thermodynamic control. Bond order analysis coupled with bond formation evolution and the solvent effect was further investigated to support and highlight the asynchronicity in bond formation and the regioselectivity of the reaction, respectively.

Smart drug delivery: a DFT study of C24 fullerene and doped analogs for pyrazinamide.

The potential applicability of the C24 nanocage and its boron nitride-doped analogs (C18B3N3 and C12B6N6) as pyrazinamide (PA) carriers was investigated using density functional theory. Geometry optimization and energy calculations were performed using the B3LYP functional and 6-31G(d) basis set. Besides, dispersion-corrected interaction energies were calculated at CAM (Coulomb attenuated method)-B3LYP/6-31G(d,p) and M06-2X/6-31G(d,p) levels of theory. The adsorption energy (E ads), enthalpy (ΔH), and Gibbs free energy (ΔG) values for C24-PA, C18B3N3-PA, and C12B6N6-PA structures were calculated. The molecular descriptors such as electrophilicity (ω), chemical potential (μ), chemical hardness (η) and chemical softness (S) of compounds were investigated. Natural bond orbital (NBO) analysis confirms the charge transfer from the drug molecule to nanocarriers upon adsorption. Based on the quantum theory of atoms in molecules (QTAIM), the nature of interactions in the complexes was determined. These findings suggest that C24 and its doped analogs are promising candidates for smart drug delivery systems and PA sensing applications, offering significant potential for advancements in targeted tuberculosis treatment.

Rational design of novel potential EGFR inhibitors: molecular docking, molecular descriptor and pharmacokinetics studies of piperidin-4-one derivatives

The epidermal growth factor receptor (EGFR) is one of the most attractive drug targets against the human pancreas cancer cell line (Panc-1). In this research, Piperidin-4-one derivative is identified as novel potential EGFR inhibitors were subjected to molecular docking, molecular descriptor and pharmacokinetics studies in order to design new compound with high predicted activity. Using the 6-311G (d, p) basis set, the density functional theory (DFT) B3LYP method was utilised to calculate the optimal structure of the compound 1-(cyclopropanecarbonyl)−2,6-di(1H-indol-3-yl)−3-methylpiperidin-4-one (CIMP). The experimental bond length and bond angles were then compared with the data obtained from the reference compound. The electron densities of the donor (i) and acceptor (j) bonds and the hyper conjugative interaction energy E(2) were found using natural bonding orbital (NBO) analysis. The band gap energy value was found in calculations of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO). Analysis has been done on molecular electrostatic potential. At the same theoretical level, the Mulliken atomic charges of the carbon, nitrogen and oxygen atoms were computed. The good nonlinear optical (NLO) property of the title molecule is demonstrated by the dipole moment, polarizability and first-order hyperpolarizability. The properties of partial density of states (PDOS), total density of states (TDOS) and thermodynamics were computed and discussed separately. Furthermore, statistical analyses were performed to elucidate the relationships between ADMET (Absorption, distribution, Metabolism, Elimination and Toxicity) properties of CIMP and molecular descriptors, including degree, neighborhood degree, degree entropy, and neighborhood degree entropy.

Computational Insights for Interactions between nsP2 and nsP3 of CHIKV and Hormones through DFT Computations and Molecular Dynamics Simulations.

The non-structural protein (nsP2 & nsP3) of the Chikungunya virus (CHIKV) is responsible for the transmission of viral infection. The main role of non-structural proteins are involved in the transcription process at an early stage of the infection. In this work, authors have studied the impact of nsP2 and nsP3 of CHIKV on hormones present in the human body using a computational approach. The ten hormones of chemical properties such as 4-Androsterone-2,17-dione, aldosterone, androsterone, corticosterone, cortisol, cortisone, estradiol, estrone, progesterone and testosterone were taken as a potency. From the molecular docking, the binding energy of the complexes is estimated, and cortisone was found to be the highest negative binding energy (-6.57 kcal/mol) with the nsP2 and corticosterone with the nsP3 (-6.47 kcal/mol). This is based on the interactions between hormones and nsP2/nsP3, which are types of noncovalent intermolecular interactions categorized into three types: electrostatic interactions, van der Waals (vdW) interactions, and hydrogen-bonding (H-bonding) interactions. To validate the docking results, additional molecular dynamics simulations and MM-GBSA methods were performed. The change in enthalpy, entropy, and free energy were calculated using MM-GBSA methods. The nsP2 and nsP3 of CHIKV interact strongly with the cortisone and corticosterone with free energy changes of -20.55 & -36.08 kcal/mol, respectively. Methods: The crystal structures of 3TKR and 3GPO proteins of nsP2 and nsP3 were extracted from the RCSB Protein Data Bank. Initially, unnecessary atoms like extra cations or anions and missing explicit hydrogen atoms were removed and added from the native domain of nsP2 and nsP3. The alignment of coordinated in the native domain was performed using Chimera and Notepad++ tools. The molecular docking of protein and ligand was performed usingAutoDock tool; it is essential for the prediction of the orientation of the ligand into the cavity of the target protein based on binding affinity. Based on thermodynamic parameters, MD Simulations were employed to calculate the change in binding free energies of various complexes followed by a change in enthalpy and entropy with time. According to MD production, the CPPTAJ and PTRAJ programs were used to analyse the trajectories, such as dynamic stability (RMSD), residual fluctuation (RMSF), compatibility, and hydrogen bonds of the newly formed complexes. After that, the Density Functional Theory (DFT) were used to calculate the electronic properties of selected molecules by Gaussian 16 on applying the B3LYP method with the 6-311G (d, p) basis set.

Fluorinated Sulfonamides: Synthesis, Characterization, In Silico, Molecular Docking, ADME, DFT Predictions, and Structure-Activity Relationships, as Well as Assessments of Antimicrobial and Antioxidant Activities.

The design and synthesis of unique two series of fluorinated sulfonamides 3a-f and 5a-g utilizing nucleophilic aromatic substitution reactions of tetrafluorophthalonitrile 1 with various sulfonamides 2 under a variety of different reactions conditions were the key goals of the current research. The chemical composition of the generated products has been investigated via mass spectroscopy, 1HNMR, 13CNMR, infrared, and elemental analyzes. Antimicrobial studies were conducted in vitro to evaluate the activity of all new synthesized compounds against resistant strains. The first series showed high potency in very low concentrations. All compounds were studied against DPPH Radical Scavenging Activity and the other series showed high activity even in low molar ratio. In silico molecular docking was used to investigate the potential binding pathways for different receptors: dihydroprotien synthase protein (ID Code: 1AJ0) as an antibacterial and EGFRWT co-crystallized with erlotinib [PDB ID code 1m17]. Furthermore, synthesized compounds with good ADME predictions to the Lipinski rule of five demonstrated that the recently synthesized compounds had high drug-likeness qualities when the physicochemical parameter for the most powerful novel candidates was determined. Moreover, the DFT/B3LYP method functionalized with a 6-31G (d, p) basis set was employed to calculate quantum parameters, MEP analysis, HUMO, and LUMO.

Spectral characterization, quantum chemical calculations and molecular dynamics investigation of 2,3-Dimethyl-N-[2-(Nitro)benzylidene] aniline targeting BRCA1 protein in cancer cell

As novel potential drugs, the nitro benzylindene derivtives have found wide use in the pharmaceutical and biological domain. In order to forecast its key features, the title head molecule (2,3-Dimethyl-N-[2-(Nitro)benzylidene] aniline abbreviated as DNNBA) has been studied using the density functional theory (DFT) method at B3LYP with a basis set of 6-311G (d, p). After the potential energy scan (PES) has identified the minimal energy conformer, the structure is optimized. Potential energy distribution is been assigned for vibrations obtained from FT-IR and FT-Raman and compared with experimental data using the VEDA tool. The reactive environment of DNNBA is analyzed through the use of Fuki functions and electrostatic potential maps. A charge transferstudy reports on the transfer of electrons and holes within the DNNBA is reported by a charge transfer study. The orbital study investigates the electronic density and interactions within the DNNBA. The bonding type found in DNNBA is determined by topological investigations, which examines the concentration and localization of electron present in them. The DNNBA was docked against cancer target protein BRCA1 utilizing the Autodock and GROMACS-2022.5 suite software.

Exploring the Electronic Interactions of Adenine, Cytosine, and Guanine with Graphene: A DFT Study.

This study has provided new insights into the interaction between graphene and DNA nucleobases (adenine, cytosine, and guanine). It compares how each nucleobase interacts with graphene, examining their selectivity and binding energy. The research also explores how these interactions impact the electronic properties of graphene, showing potential applications in graphene-based biosensors and DNA sequencing technologies. Additionally, the findings suggest potential uses in DNA sensing and the functionalization of graphene for various biomedical applications. This study employs density functional theory (DFT) methods, utilizing the B3LYP functional with the 6-311G basis set, to explore the electronic interactions between DNA nucleobases (adenine, cytosine, and guanine) with pure graphene (Gr). We investigate various properties, including adsorption energy, HOMO-LUMO energy levels, charge transfer mechanisms, dipole moments, energy gaps, and density of states (DOS). Our findings indicate that cytosine interacts most favorably with graphene through its oxygen site (Gr-Cyt-O), exhibiting the strongest adsorption. Additionally, adenine's interaction significantly enhances its electronegativity and chemical potential, particularly at the nitrogen position, while decreasing its electrophilicity. Guanine, characterized by the smallest energy gap, demonstrates the highest conductivity among the nucleobases. These results suggest that graphene possesses advantageous properties as an adsorbent for guanine, highlighting its potential applications in biosensor technology.

Synthesis, crystal structure, Hirshfeld surface analysis, NCI-RDG, molecular docking, molecular dynamic simulations, and toxicity assessment of 2-((2, 4-dimethoxybenzylidene) hydrazono) -1, 2-diphenylethanone

This study reports the synthesis of a hydrazone-like compound with the chemical formula C23H20N2O3. The synthesis involved reacting benzilmonohydrazone with 2,4-dimethoxybenzaldehyde at 85°C for 3 hours. The mixture was cooled, filtered, and washed with ethanol. The resultant solid was then recrystallized in a suitable solvent to isolate the desired product. To investigate the molecular geometrical properties of the 2-(2, 4-dimethoxybenzylidene) hydrazone)-1, 2-diphenylethanone (DBHDE) molecule, both theoretical and experimental methods were employed. Density functional theory (DFT) calculations using the B3LYP functional and a 6-311G (d, p) basis set were performed, and the calculated geometric parameters showed good agreement with the experimental data. In addition, Hirshfeld surface analysis and 2D fingerprint plots indicated that the most significant intermolecular interactions in the crystal packing of DBHDE are H...H (48.8%) and C...H/H...C (28.4%). According to NCI-RDG analysis, the centers of the three benzene rings represent the highest repulsive interaction regions in the molecule. Finally, the biological potential of the synthesized compound was thoroughly evaluated using molecular docking studies, molecular dynamics simulations, in silico ADME-T investigation, and biochemical analyses (cholesterol, creatinine and transaminases) in wistar rats.