Electrostatic Potential Analysis Research Articles

Nanoscale Dodecahedral and Fullerene-Type Organoboroxine and Borazine Cages from Planar Building Units.

Boroxine- and borazine-cage analogs to C20, C60, and C70 were calculated and compared in terms of structure, strain indicators, and physical properties relevant to nanoscale applications. The results show C60 and C70 type cages are less strained than the smaller congener, primarily due to minimized bending in the B-arylene-B segments. The smallest cage calculated has a diameter of 2.4 nm, which increases up to 4.9 nm by either variation of the polyhedron (C20 < C60 < C70-type cage) or organic spacer elongation between boron centers. All calculated cages are porous (apertures ranging from 0.6 to 1.9 nm). Molecular electrostatic potential and Hirshfeld population analysis revealed both nucleophilic and electrophilic sites in the interior and exterior cage surfaces. HOMO-LUMO gaps range from 3.98 to 4.89 eV and 5.10-5.18 eV for the boroxine- and borazine-cages, respectively. Our findings provide insights into the design and properties of highly porous boroxine and borazine cages for nanoscience.

Exploring the structure and dynamics of a fluorescent schiff base (1E,1′E)-1,1′-(1,4-phenylene) bis(N-(4-chlorophenyl) methamine: Synthesis, spectroscopic analysis, thermal, electronic and crystallographic study with biological applications

Schiff bases have emerged as attractive biological agents with a wide range of uses due to the extraordinary physical, chemical, and pharmacological characteristics that they possess. This study focuses on the effective synthesis of a Schiff base that is produced from 4-chloroaniline and terephthaldehyde. The success of this synthesis is supported by a variety of spectroscopic methods and Single crystal XRD analysis. The chemical that was synthesised had significant fluorescence qualities, with measured values at 457.13, 481.49, and 524.15 nm, highlighting the fact that it has the potential to be utilised in a variety of applications within the field. Using thermogravimetric analysis, the thermal stability of the compound was studied, which revealed an excellent stability at 399 °C. Thermal stability is an essential component of compound usefulness. Molecular insights were obtained by the utilisation of Density Functional Theory, which revealed an energy gap of 1.70 electron volts (eV) and electrophilic behaviour in certain atoms. The distribution of charges was brought to light through the use of Mulliken charges and molecular electrostatic potential analysis, which brought attention to the distinctive qualities of the subject molecule. An examination of the electron localization function revealed that the electron density inside carbon, nitrogen, and chlorine atoms had been delocalized. Additionally, the localised orbital locator wave function and reduced density gradient maps offered vital insights into the non-covalent interactions that were taking place within the system under investigation. In the course of the evaluation of antimicrobial efficacy, it was discovered that the chemical exhibited more powerful antibacterial activity against gram-positive B. subtilis than the conventional antibiotic amoxicillin. The antibacterial findings were further supported by molecular docking tests, which involved using particular proteins from the target species. These investigations showed that B. subtilis had a higher affinity for binding. These findings were further validated by molecular dynamic simulations. The synthesised chemical was subjected to in silico toxicity assessment using seven models, which demonstrated its non-irritating properties on the skin and eyes. The extensive analysis that is given here lays the groundwork for more targeted research on novel antibacterial drugs, with a particular focus on the safety, molecular interactions, and effectiveness of these compounds. As a result of the compound's potential applicability in biocompatible antimicrobial formulations, it is a viable candidate for improving the development of antibacterial medicines that are both effective and safe.

Novel Uracilphenyl sulfonamide-based inhibitors of protoporphyrinogen oxidase: Design, synthesis, and herbicidal activity

Herein, we aimed to develop effective herbicidal compounds by synthesizing 26 novel uracil derivatives containing sulfonamide groups based on the active group splicing principle, with saflufenacil as the reference compound. The structures of the final products were confirmed through 1H NMR, 13C NMR, and HRMS analyses. According to the results, 21 and 19 compounds exhibited outstanding (80 %-100 %) and 60–100 % control efficacies against broadleaf weeds (Zinnia elegans and Abutilon theophrasti) at concentrations of 150 g/hm2 and 37.5 g/hm2, respectively. Notably, compound 2a demonstrated 100 % control efficacy against Zinnia elegans even at the lowest tested concentration of 9.375 g/hm2. On the other hand, the examined compounds exhibited minimal efficacy against other grass weeds, such as Setaria glauca and Echinochloa crusgalli. Furthermore, molecular docking analysis revealed that compound 2a formed hydrogen bonds with Protoporphyrinogen Oxidase (PPO).Studies of the electrostatic potential analysis of the molecular surface showed that the highly active compounds 2a and saflufenacil have similar charge distributions, which may play an important role in the docking of the compounds with their target receptors.These findings offer valuable insights and guidance for developing more effective herbicides, paving the way for future advances in weed control tactics.

Unveiling the influence of fluorine substitution on NLO and vibrational Properties: A computational exploration of N-(4-decylphenyl)-1-(4-(pentyloxy)phenyl)methanimine liquid crystal derivatives

This study investigates the impact of fluorine substitution on the properties of N-(4-decylphenyl)-1-(4-(pentyloxy)phenyl)methanimine liquid crystal (5O.10). By systematically replacing hydrogen atoms with fluorine within the 5O.10 molecule, a nuanced understanding of the structural alterations and consequent property variations is achieved. Density Functional Theory (DFT) computations, incorporating the B3LYP functional and the 6-311G(d,p) basis set, are employed to explore the electronic, optical, and vibrational characteristics of the studied compounds. Geometrical optimization reveals dependency of energy on fluorine substitution, while electrostatic potential (ESP) analysis highlights charge distribution variations. Dipole moment analysis elucidates fluorine’s influence on molecular asymmetry, with proximity to electronegative atoms affecting dipole moments. Nonlinear optical (NLO) analysis reveals fluorination’s impact on polarizability and hyperpolarizability, crucial for optical material design. Raman spectroscopy illustrates vibrational mode alterations induced by fluorine substitution. Overall, this comprehensive study provides valuable insights into the role of fluorine substitution in tailoring the properties of LCs, guiding the design of novel materials for diverse applications.

A Novel Mechano-Synthesized Zeolitic Tetrazolate Framework for a High-Performance Triboelectric Nanogenerator and Self-Powered Selective Neurochemical Detection.

Designing a high-performing triboelectric novel material with eco-friendly, rapid, and cost-effective synthesis is the future of material research in triboelectric nanogenerators (TENG). We report a mechanochemical ball mill synthesis of a zeolitic tetrazolate framework (ZTF-8) that is isostructural with the well-known zeolitic imidazolate framework ZIF-8. ZTF-8 is extremely stable in water, 0.1 M aqueous acid/base solutions for 75 days at 25 °C, and boiling water (100 °C) for 7 days. Kelvin probe force microscopy and molecular electrostatic surface potential computational analysis exhibited that ZTF-8 has a very high positive surface potential. Atomic force microscopy and three-dimensional digital microscopy studies reveal the high roughness profile in the ZTF-8 film. The unique structure, exceptional acid/base stability, good dielectric property, and high roughness profile combined with the extremely electropositive nature of ZTF-8 make it a suitable candidate as a polymer-free triboelectric positive material in TENG with outstanding performance (power density of 720 mW/m2). High triboelectric output was further validated using the COMSOL Multiphysics simulation tool. Simple mechanical hand tapping of the ZTF-based TENG (ZTF-TENG) device generates high electric output, which was practically used to power numerous low-powered devices like tally counter, clinical thermometer, and digital clock and also illuminates 125 light-emitting diodes. In addition, the efficiency of ZTF-TENG was utilized as a self-powered device for a selective dopamine (DA) sensor with good sensitivity (377.76 mV/μM/cm2), wide range linearity (5-120 μM), and excellent limit of detection (0.42 μM).

Preparation of Fe(II) − 6-chloro-3-hydroxy-7-methyl-2-(2′-thienyl)-4-oxo-4H-1-benzopyran complex for analytical, biological & computational studies

An easy, rapid, sensitive and selective spectrophotometric method which shows maximum absorbance at 433 nm to detect micro amount of Fe(II) with 6-chloro-3-hydroxy-7-methyl-2-(2′-thienyl)-4-oxo-4H benzopyran(CHMTB) has been developed which form a stable dark brownish complex in an acidic environment which is extractable in dichloromethane (DCM). The complex showed molar absorptivity coefficient and sandell’ssensitivity 2.335 x 104 l mol-1and 0.0023 µg cm−2 respectively.The correlation value and detection limit for this method is 0.9998 and 0.0893 µg ml−1 respectively. Various cations and anions/complexing agents had no effect on the detection of divalent iron.The DFT/B3LYP/6-31G(d,p) method is a commonly used computational approach used for studying molecular properties and to calculate energy gaps for complex and ligand which are foundto be 0.0767 eV and 0.1380 eV respectively. Global reactivity descriptors provide valuable information about the reactivity and stability of molecules. Molecular Electrostatic Potential (MEP) analysis is a useful tool for identifying potential sites for nucleophilic or electrophilic attacks on chemical structures. The complex interaction with anti-cancer, antibacterial, and antifungal agents had been thoroughly studied along with the selectivity of the method by its detection in presense of other metal ions.

Thienopyrimidine-derived multifunctional fluorescence sensor for the detection of Cu2+, Fe3+, and PPi in different solvents.

Hydrazine substituted thienopyrimidine, a new fluorophore, was used to synthesize a novel Schiff base R1 as a chemosensor via the condensation with p-formyltriphenylamine, and the structure was confirmed using nuclear magnetic resonance spectroscopy (NMR) and mass spectrometry (MS) analysis. When treated with Cu2+ in dimethylsulfoxide (DMSO)/H2O buffer, R1 showed a phenomenon of fluorescence quenching, which was reversible with the action of ethylenediaminetetraacetic acid (EDTA). When treated with Fe3+ in dimethylformamide (DMF)/H2O buffer, R1 exhibited the same phenomenon, but fluorescence was recovered with inorganic pyrophosphate (PPi) quantitatively. The complexation ratios for R1-Cu2+ and R1-Fe3+ were both 1:2, which were manifested by MS titrations and corresponding Job's plots. The limits of detection of R1 for Cu2+ and Fe3+ were 3.11 × 10-8 and 1.24 × 10-7M, respectively. The sensing mechanism of R1 toward Cu2+ and Fe3+ was confirmed using density functional theory calculations and electrostatic potential analysis. Test strips of R1 were fabricated successfully for on-site detection of Cu2+ and Fe3+. In addition, R1 was applied to recognize Cu2+ and Fe3+ in actual water samples with satisfactory recovery.

Advancing flame retardancy, mechanical properties, and hydrophobicity of epoxy resins through bio-based cinnamaldehyde derivative

Developing flame retardants based on biomass materials to improve the flame retardancy and multifunctionality of epoxy resin (EP) is crucial. Herein, we synthesized a novel derivative, PPABCA, combining cinnamaldehyde and 9,10-dihydro-9-oxa-10-phosphaphenanthrene-10-oxide to serve as flame retardants for EP. Incorporating 5 wt% PPABCA into EP (EP/PPABCA-5) demonstrated remarkable flame retardancy, with a limiting oxygen index of 33.7% and a V-0 rating in UL-94 test. It also reduced the peak heat release rate, total heat release, and peak CO2 production by 32.9%, 29.9%, and 42.8%, respectively. The enhanced flame retardancy was facilitated by the capture of phosphorus-containing free radicals coupled with dilution of combustible gas characterized by the blow-out phenomenon and formation of a dense char layer enriched with triazine and phosphorus. Furthermore, EP/PPABCA-5 exhibited enhanced flexural and tensile strengths by 20.5% and 16.5% compared to EP, attributed to the increased cross-linking density and π-π conjugation from the high rigidity of PPABCA, along with its good compatibility with EP. Additionally, the improved hydrophobic properties of PPABCA, confirmed by electrostatic potential analysis, further enhanced the hydrophobicity of EP composites. Overall, this work underscored a strategic development of multifunctional, bio-based flame retardant, showcasing efficient flame retardancy, enhanced mechanical properties, and boosted hydrophobicity in EP.

Molecular electrostatic potential (MEP), thermodynamic properties and spectral analysis of methyl orange doped L–lysine sulfate (MLLS) semi organic crystals

AbstractSemi organic compounds enable several structural and bonding methods for the molecular engineering of novel materials. The optical analysis, methyl orange doped L‐lysine sulfate (MLLS) is an innovative NLO material enabling the rate of frequency up change for stronger systems with lasers in the UV range with clear absorption. With this experimental studies the theoretical studies of the L‐lysine sulfate and its molecules were studied using Gaussian09w software. X‐ray analysis, UV, FTIR, NMR, Mulliken Charges, HOMO‐LUMO, MEP and some related thermodynamic properties were studied. The chosen nucleophilic site is symbolized by the color red, the more popular electrophilic site has been highlighted during MEP mapping. Spectroscopical and thermodynamical properties related to functional behavior of molecules were also discussed with obtained results.

Amplifying the nonlinear optical response of sunflower-like C16S8 through superhalogen doping

Superhalogens, known for their higher electron affinity compared to halogens, exhibit a unique ability to accept electrons from any electron donor specie. Leveraging this property, the doping of superhalogens onto electron-rich surfaces has emerged as a potent approach to augment nonlinear optical (NLO) response. Herein, we investigated the doping of beryllium trifluoride (BeF3), calcium trifluoride (CaF3) and magnesium trifluoride (MgF3) superhalogens on thia[8]circulene (C16S8) sunflower through density functional theory (DFT) calculations, to observe the improvement in the NLO response of resultant complexes. The study explores the thermal stability of complexes through interaction energy analysis, revealing robust structural properties. Conducting properties of the resultant complexes are examined via frontier molecular orbitals (FMOs) analysis, demonstrating notable changes. Molecular electrostatic potential (MEP) and Fukui function analyses gave an idea about the reactivity of the pure C16S8 and superhalogen doped C16S8 complexes. To quantify the NLO response, we assessed the first hyperpolarizability (β o) via comprehensive analysis. Remarkably, the MgF3@C16S8 complex reflects the highest hyperpolarizability value (1.85 × 104 au), signifying its exceptional NLO enhancement potential. Ultra-violet visible (UV–vis) analysis illustrated the increase in the wavelengths (red shift) of C16S8 complexes after doping of superhalogen. To elucidate the underlying factors contributing to the improved NLO response, a rationalization is provided through a two-level model.

Quantum Size-Driven Spectral Variations in Pillar[n]arene Systems: A Density Functional Theory and Wave Function Assessment.

This study explores the quantum size effects on the optical properties of pillar[n]arene (n = 5, 6, 7, 8) utilizing density functional theory (DFT) and wave function analysis. The mechanisms of electron transitions in one-photon absorption (OPA) and two-photon absorption (TPA) spectra are investigated, alongside the calculation of electron circular dichroism (ECD) for these systems. Transition Density Matrix (TDM) and electron-hole pair density maps are employed to study the electron excitation characteristics, unveiling a notable size dependency. Analysis of the transition electric dipole moment (TEDM) and the transition magnetic dipole moment (TMDM) reveals the electromagnetic interaction mechanism within pillar[n]arene. Raman spectra computations further elucidate vibrational modes, while interactions with external environments are studied using electrostatic potential (ESP) analysis, and electron delocalization is assessed under an external magnetic field, providing insights into the magnetically induced current phenomena within these supramolecular structures. The thermal stability of pillar[n]arene was investigated by ab initio molecular dynamics (AIMD).

Substituent effect on the electronic and optical properties of newly designed pyrrole derivatives using density functional theory

Abstract This work explores six newly designed compounds obtained by several substitutions in 2,5-di(2-thienyl) pyrrole molecule. For this series of compounds, the electronic and optical properties were investigated using density functional theory and time-dependent density functional theory (TD-DFT). The new compounds were characterized by calculating the chemical parameters that correlated with their optical and electrical properties. The lowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO) energies are calculated using the B3LYP functional with the 6-311G (d, p) basis set. The most low-lying energy level of the LUMO was found for Perr-NO2, indicating its effective electron injection capabilities and oxidation resistance. The HOMO and LUMO distributions of Perr-Cl and Perr-NO2 displayed a remarkable complementarity throughout each component of the two compounds, indicating an effective intermolecular charge transfer. The molecular electrostatic potential analysis demonstrated that the proposed compounds have a broad distribution of electrophilic and nucleophilic sites, which predict a high degree of chemical reactivity. The electron density analysis at the bonding and anti-bonding sites of the title compounds was performed using the electron localization function and local orbital locator techniques. Non-covalent interaction analysis using the reduced density gradient approach classified all types of interaction: repulsive, weak, and attractive interactions within compound fragments. All compounds exhibited a robust repulsive interaction, as proved by the red spikes at 0.038 a.u. The ultraviolet/visible (UV/vis) spectrum was obtained by TD-DFT using CAM-B3LYP models in conjunction with 6-311G (d, p) basis set and methanol as a solvent, the absorption bands were found within the UV range, and the maximum wavelength showed red-shifted increases. These compounds could serve as a base material for developing selective gas sensors with considerable UV/vis absorption (180–400 nm). According to the research results, the designed compounds are good candidates for use as precursors in polymer designs for optoelectronic and sensor applications due to their high electrical conductivity and photochemical properties.

Basic magnesium sulfate@TiO2 composite for efficient adsorption and photocatalytic degradation of 4-dodecylmorpholine in brine

More than 70% of the potash fertilizer globally is produced by the froth flotation process, in which 4-dodecylmorpholine (DMP) serves as a reverse flotation agent. As the potash fertilizer production rapidly rises, the increased DMP levels in discharged brine pose a threat to the production of high-value chemicals. In this paper, composite particles of basic magnesium sulfate@TiO2 (BMS@TiO2) were prepared using a simple and mild loading method. These particles were utilized for the adsorption and photocatalytic degradation of DMP in brine. Compared with normal powdered materials, the granular BMS@TiO2 in this study can be easily separated from liquid, and the degradation intermediates will not enter the brine without causing secondary pollution. BMS@TiO2 consists of 5·1·7 phase (5Mg(OH)2·MgSO4·7H2O) whisker clusters embedding 2.3% TiO2. The adsorption equilibrium of DMP on BMS@TiO2 particles was achieved through hydrogen bonding and pore interception with the adsorption capacity of approximately 5 mg g−1 after 6 h. The photodegradation efficiency of DMP adsorbed on BMS@TiO2 reached about 92% within 16 h, which is compared with that of pure TiO2 nanoparticles. Additionally, excellent stability and recyclability of BMS@TiO2 were also observed in five cycle tests of adsorption and photocatalytic degradation of DMP, and the possible photocatalytic degradation pathways and mechanism of DMP are proposed following molecular electrostatic potential analysis. This work provides a sustainable and environmentally friendly approach for eliminating organic micropollutants from water environments.

Biphenyl based schiff base derivatives of 6-aminocoumarin: Design, synthesis, mesomorphic properties and DFT studies

The study focused on synthesizing two series of coumarin Schiff base liquid crystals. These series involved molecules with variations in alkoxy chains at aldehyde ends: one being the Schiff base with 4′‑hydroxy-[1,1′]-biphenyl-4-carbaldehyde (ASBP series) and the other being alkyl 4-formyl-[1,1′]-biphenyl-4-carboxylate (AEBP series). The compounds were characterized using FTIR, NMR, and Mass spectral analyses. All the compounds were studied for their mesomorphic properties, differential scanning calorimetry (DSC) and polarized optical microscopy (POM). In both the homologous series, variation of alkyl chain length showed intriguing phase transitions. In the first homologous series ASBP, compound with hexyloxy chain displayed an enantiotropic nematic (N) phase, while those with chain lengths n = 8–16 exhibited enantiotropic smectic A (SmA) mesophase. Similarly, in the AEBP series, compounds with n = 6,8 chain length showed an enantiotropic nematic (N) phase, while those with higher chain lengths n = 10–16 exhibited enantiotropic smectic A (SmA) phases. SmA mesophase was further confirmed by powdered XRD analysis. The study included DFT theoretical calculations to comprehend the compounds' mesomorphic behavior, comparing them with analogous reported compounds. Additionally, the investigation correlated experimental findings of individual compounds with calculated parameters like polarizability, dipole moment, and aspect ratio. Molecular electrostatic potential projections and analysis of frontier molecular orbitals were also employed to elucidate how polarity variations in terminal chains and mesogenic cores influenced the energy gap of FMOs and the distribution of electrostatic charges on these compounds. It has been found that the ASBP series has lower energy gap and higher dipole moment than the AEBP series.

Structural homology-based identification of BEN domain proteins in Poxviruses

BEND family transcription factors directly interact with DNA through BEN domains and have been found across metazoan species. Interestingly, certain insect and mammalian viruses have also hijacked Bend genes into their genome. However, the phylogenetic classification and evolution of these viral BEN domains remain unclear. Building on our previous finding that in silico method accurately determine the 3D model of BEN domains, we used AlphaFold2 to predict the tertiary structures of poxviral BEN domains for comprehensive homologous comparison.We revealed that the majority of poxviral BEN modules exhibit characteristics of type II BEN. Additionally, electrostatic surface potential analysis found various poxviral BEN domains, including the first BEN of OPG067 in Orthopoxvirus, the third BEN of OPG067 in Yatapoxvirus and the third BEN of MC036R in MCV, have positively charged protein surfaces, indicating a structural basis for DNA loading. Notably, MC036R shares structural resemblance with human BEND3, as they both contain four BEN domains and an intrinsically disordered region. In summary, our discoveries provide deeper insights into the functional roles of BEN proteins within poxviruses.

Solid-liquid equilibrium of forchlorfenuron in four binary solvents: Experiments, hansen solubility parameter and molecular simulation

In this research, the solubility of forchlorfenuron in 4 binary solvent systems {(methanol, ethanol, n-propanol and acetone) + water} was determined at certain experimental conditions (pressure of 101.3 kPa, temperature of 278.15 K-323.15 K) using laser dynamic monitoring method. Five thermodynamic models were applied to correlate and analyze the experimentally measured data. The modified Apelblat model has the lowest value of ARD (100ARD = 2.046 %) indicates that it fits best. The apparent thermodynamic properties during the dissolution process of forchlorfenuron in the four mixed solvent systems were explored using Van't Hoff equation. The effect of solvent properties on the dissolution was explored by calculating Hansen solubility parameters. For further understanding the solubility behavior on the molecular scale, molecular electrostatic potential analysis and Hirshfeld surface analysis were conducted to visualize the molecular surface charge distribution and predict the contact behavior between forchlorfenuron and solvent. Finally, the influence of intermolecular interactions between solute and solvent on solubility behavior was explored using radial distribution function analysis based on molecular dynamics simulations. And the results show the stronger intermolecular force corresponds to the larger solubility.

Tandem Electrochemical Oxidation of Polycyclic Aromatic Amines Towards Carbazoles and Phenazine-based Aza-helicenes.

Experimental and theoretical study of the regioselectivity and mechanism of polycyclic aromatic amine (PAA) electrochemical oxidation is important for designing nitrogen doped large π-conjugated functional molecules. Herein, we used binary-, ternary-, and quaternary-fused PAAs as electro-oxidative reaction substrates to investigate the yield changes of carbazole and phenazine based aza-helicene other than oligomers, which were obtained through pyrrole and pyrazine annulation pathways. Combined with the restrained electrostatic potential (RESP) and steric hindrance factor analysis of the substrate, the electron spin density distribution of free radical resonance hybrid and the spin population analysis of the atoms in the structure of each free radical tautomer indicate that the degree of delocalized dispersion of N free radical and the resulting change in the spin density distribution of C free radical tautomers determine the reaction regioselectivity. The potential charge of the K-region, Bay-region, and L-region adjacent to the C(α)-C(β1) bond is higher than that of other regions within the molecule, and the charge in these high RESP regions tends to delocalize more strongly toward electron-deficient N free radicals. Thus, the activity of N-C(α)-C(β1) region is increased, which supports the proposed free radical addition and free radical coupling mechanism for the electro-oxidative reaction of PAA.

Designing a new bio-active copper(II)-triazole ester type complex based on copper(II)-catalyzed reaction

The reaction of copper(II) nitrate trihydrate with N,Nʹ-cyclohexane-1,2-diylidene-bis(4-chlorobenzoylhydrazide) (LCl) in acetonitrile produced a mononuclear Cu(II) complex [CuII(TECl)2(NO3)2] (TECl: triazole-ester) (1). Triazole-ester is an intermediate compound formed during the oxidation of LCl by copper ion based on Cu(II) catalyzed click reaction. The organic ligand (LCl) and its complex (1) are characterized with different techniques. According to single crystal X-ray crystallography, complex 1 has been verified to possess a distorted square planar geometry and functions as a four-coordinate mononuclear copper(II) complex. Furthermore, the Cu(II) ion coordinates to the 1-N atoms of two monodentate (TECl) molecules, along with the N atoms of two monodentate nitrate ions. The optimization of geometry and other functional analyses was executed using density functional theory (DFT). Additionally, molecular electrostatic potential (MEP) and Hirshfeld surface analyses were conducted to scrutinize the reactive regions within the crystals. Employing molecular modeling software, the most suitable conformational bond between the prepared compounds (LCl and 1) and the urease enzyme is investigated to calculate the structure–activity relationship and binding energies. Moreover, comprehensive studies were performed on in vitro enzyme inhibition, pharmacokinetics, enzyme kinetic mechanism, and antimicrobial activity. These investigations revealed that the synthesized compounds exhibit a pronounced affinity for binding to the urease enzyme. Furthermore, the compounds demonstrate promising inhibitory potential against select bacterial strains and the urease enzyme, as evidenced by their MIC and IC50 values.

Computational insight into the spectroscopic and molecular docking analysis of estrogen receptor with ligand 2,3-dimethyl-N[2-(hydroxy)benzylidene] aniline

A comprehensive approach encompassing a blend of spectral techniques and Density Functional Theory (DFT) was employed to elucidate the electronic, vibrational, structural, and nonlinear optical properties of 2,3-dimethyl-N[2-(Hydroxy)benzylidene] aniline (DNHBA). The investigation of this chemical compound involved a meticulous examination using spectroscopic techniques (FTIR, FT-Raman). The DFT calculations utilized the B3LYP method in conjunction with 6-311G (d, p) basis sets. The findings were substantiated by comparing the estimated vibrational frequencies and molecule geometry with experimental data. Using the Time Dependent −Density Functional Theory (TD-DFT) method to calculate the energy band gap of the compound at different solvents. We looked into frontier molecular orbitals (FMO) Molecular electrostatic potential (MEP) and natural bond analysis (NBO) to determine the compound’s kinetic stability and chemical reactivity. Hirshfeld surface (HS) analysis calculated the O–H..O, H-H and intermolecular interaction energy of the compound. The electron density distribution, interactions, and excitation within the title molecule are illustrated by performing topological analyses (RDG, ELF and LOL) using the Multiwfn software. In addition to these assessments, molecular dynamics provides an understanding of the system's dynamic development over a predefined duration during which atoms and molecules are permitted to interact. Utilizing the molecular docking approach allows us to energize the atomic-level interplay between small molecules and proteins within the binding sites of target proteins. This approach enhances our comprehension of vital biochemical processes associated with the behavior of small molecule. The intricacy and hazards associated with drug discovery and development processes have increased dramatically, leading to higher drug research costs.

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.