Hydrogen Bond Energy Research Articles

Unveiling Novel Hybrids Quinazoline/Phenylsulfonylfuroxan Derivatives with Potent Multi‐Anticancer Inhibition: DFT and In Silico Approach Combining 2D‐QSAR, Molecular Docking, Dynamics Simulations, and ADMET Properties

AbstractIn this work, the biological activities of 29 novel quinazoline/phenylsulfonylfuroxan derivatives (1a–z, 1aa, 1ab, 2a, 2b, 2d, and 2f) were computationally investigated as potential anti‐cancer inhibitors against five cell lines, i.e., H1975, MCF‐7, Eca‐109, MGC‐803, and A549, which are involved in various diseases, including lung, breast, esophageal squamous carcinoma, and gastric cancer. The 2D‐QSAR predictive approach, exploiting multiple linear regression (MLR) models and rigorous internal and external cross‐validation, showed a correlation factor R2 of range: 0.68−0.82. Moreover, the MLR‐derived R2test and Y randomization (R2rand) values for the five cell lines are higher than 0.60 and less than 0.3, respectively, indicating a strong alignment with the internal and external validation data. New 70 quinazoline hybrids based on the most effective in vivo 1q inhibitor were designed, and their pIC50 activity was predicted. The best‐scoring 15 (N1–N15) compounds were further evaluated using molecular docking and dynamics simulations (100 ns) with the VEGFR‐2 kinase target (PDB code: 3U6J). All the data sets accurately predict the strongest binding affinity for the selected (N6, N7, N9, and N11) molecules, as evidenced by the highest docking score, hydrogen bond energy, and significant amino acid steric interactions. Furthermore, the RMS/RMSF/Rg dynamics parameters show that the formed complexes are satisfactorily stable. The ADMET properties indicate that the selected new ligands have shown a promising drug‐like profile and can be considered potential candidates for future anti‐cancer therapies, with perspective validating their anticancer activity by in vitro and in vivo studies.

Vibrational Spectra and Computational Study of Amyl Acetate: MEP, AIM, RDG, NCI, ELF and LOL Analysis

This work is focused on biologically active neat amyl acetate and its solutions in ethanol/heptane. According to the experimental results, when the concentration of amyl acetate in the amyl acetate-ethanol solution decreases, the additional band appears on the low-frequency side. The primary reason for the formation of such additional band is the intermolecular hydrogen bonding between amyl acetate and ethanol. In the amyl acetate-heptane solution, as the concentration of amyl acetate in the solution decreases, the band corresponding to the C=O stretching vibrations shifted to a higher frequency. This is explained by the fact that heptane breaks intermolecular interactions in solution, resulting in a simpler spectral band corresponding to the C=O stretching vibrations. Calculations are also used to study interactions in amyl acetateethanol complexes and their spectral manifestations. When the complex formation energies are calculated, this energy increases with the number of molecules, but the average hydrogen bond energy per one bond remains unchanged. The density functional theory (DFT) method is used to analyze molecular structural parameters: Mulliken atomic charge distribution; thermodynamic parameters; molecular electrostatic potential (MEP) surface; atoms in molecules (AIM) analysis; quantum chemical parameters such as reduced density gradient (RDG) and noncovalent interaction (NCI) analysis; electron localization functions (ELF) analysis; and localized orbital locator (LOL) analysis.

Molecular insights of DGEBA/MeTHPA three-dimensional resin network from design to heat transfer mechanism: Dynamic simulation and experimental research

The epoxy resin composed of bisphenol A diglycidyl ether (DGEBA) and methyl tetrahydrophthalic anhydride (MeTHPA) has been found to enhance its thermal conductivity by increasing its molecular weight and crosslinking density. This was achieved through experiments and all-atom molecular dynamics simulations. Molecular dynamics was employed to calculate the root-mean-square displacement, free volume fraction, potential energy, density, and quantity of hydrogen bonds. The results showed the influence of molecular weight and crosslinking density on the system's thermal conductivity. The results showed that the high molecular weight epoxy resin system exhibited high thermal conductivity at elevated crosslinking densities. During the crosslinking process, the epoxy resin's thermal conductivity increased, starting with the center portion weakening and then strengthening. In addition, a simulation-verified free volume was found to have an inversely proportional connection with thermal conductivity. This study explored the thermal conductivity mechanism of epoxy resin by analyzing the structural changes at the micro level and correlating them with the changes in thermal conductivity at the macro level to enhance guidance for industrial production and practical application.

Mechanisms for forming methylglyoxal complexes with benzene and ethanol molecules. Nonempirical calculations

The formation mechanism of methylglyoxal monomers, dimers, trimers, methylglyoxal+benzene, and methylglyoxal+ethanol complexes was investigated using the density functional theory (DFT) approach and the B3LYP/6-311++G(d, p) functional set. Methylglyoxal has two C=O stretching vibrations, and in solvents, the intensity of the first C=O vibration band increased sharply, and the intensity of the second C=O vibration band decreased. This is due to the C=O···H hydrogen bond formed between methylglyoxal+benzene/ethanol solvents. Also, the calculations showed that among the molecules of methyglyoxal+benzene/ethanol mainly weak interactions, i.e. Van der Waals interactions, play a dominant role. Calculations are shown the complex formation energy increases as the number of molecules increases, but the average hydrogen bond energy corresponding to each bond remains unchanged. Also, the DFT method was used to study molecular structure, quantum chemical parameters such as Mulliken atomic charge distribution, atoms in molecules (AIM), reduced density gradient (RDG) and noncovalent interaction (NCI), electron localization functions (ELF), and localized orbital locator (LOL).

Overcoming methicillin resistance by methicillin-resistant Staphylococcus aureus: Computational evaluation of napthyridine and oxadiazoles compounds for potential dual inhibition of PBP-2a and FemA proteins

Abstract The treatment of the various infections caused by Staphylococcus aureus has become challenging due to the evolving resistance against current therapeutics. In this study, the potentials of napthyridine and oxadiazole derivatives to serve as dual inhibitors of penicillin-binding protein 2a (PBP-2a) and FemA protein, which are crucial to resistance to methicillin-based drugs by S. aureus, were evaluated using molecular modeling techniques. Seventy-two compounds were subjected to molecular docking against the proteins, and the hit compounds were subjected to drug-likeness evaluation and in silico pharmacokinetics prediction. The compounds with good safety profiles were subjected to a 250-ns molecular dynamics (MD) simulation and other relevant analyses based on the MD trajectories. Five hit compounds were selected based on their high affinity for the targets as evidenced by their docking scores ranging from −8.6 to −10.1 kcal/mol for PBP-2a and −9.6 to −9.9 kcal/mol for FemA. These compounds also passed Lipinski’s rule of five evaluation with no violation and possessed high human intestinal absorption potential, showcasing their potential as orally administered therapeutic agents. However, three of the compounds were potential mutagens. MD simulation revealed that the final two compounds maintained stable interactions with the target proteins over 250 ns, with minimal deviations and fluctuations. Hydrogen bond stability and energy decomposition analysis further confirmed the strong binding affinity of the hit compounds compared to the control drug, methicillin. Conclusively, the compounds with the CID “135964525” and “44130718” are worthy of further experimental validation in the development of potential inhibitors of PBP-2a and FemA.

Fluxional halogen bonds in linear complexes of tetrafluorodiiodobenzene with dinitrobenzene.

The fluxional nature of halogen bonds (XBs) in small molecular clusters, supramolecules, and molecular crystals has received considerable attention in recent years. In this work, based on extensive density-functional theory calculations and detailed electrostatic potential (ESP), natural bonding orbital (NBO), non-covalent interactions-reduced density gradient (NCI-RDG), and quantum theory of atoms in molecules (QTAIM) analyses, we unveil the existence of fluxional halogen bonds (FXBs) in a series of linear (IC6F4I)m(OONC6H4NOO)n (m + n = 2-5) complexes of tetrafluorodiiodobenzene with dinitrobenzene which appear to be similar to the previously reported fluxional hydrogen bonds (FHBs) in small water clusters (H2O)n (n = 2-6). The obtained fluxional mechanisms involve one FXB in the systems which fluctuates reversibly between two linear CI···O XBs in the ground states (GS and GS') via a bifurcated CI O2N van der Waals interaction in the transition state (TS). The cohesive energies (Ecoh) of these complexes with up to four XBs exhibit an almost perfect linear relationship with the numbers of XBs in the systems, with the average calculated halogen bond energy of Ecoh/XB = 3.48 kcal·mol-1 in the ground states which appears to be about 55% of the average calculated hydrogen bond energy (Ecoh/HB = 6.28 kcal·mol-1) in small water clusters.

Interactions, structures, and functions of pomegranate peel reinforced starch film

This work aimed to exploit the effects of pomegranate peel (PP) addition (10 %) and homogenization process (0–12,000 rpm) on the film-forming behavior and interactions of starch film to improve its microstructures and properties. Microrheology results showed that the viscosity of the film suspension was reduced by homogenization, and the amylopectin aggregation was restricted by PP particles under film formation. This helped improve the accessibility of starch and PP, increasing the hydrogen bond energy in the composites from 18.12 to 19.35 kJ/mol and promoting the ester bonds as confirmed by the FTIR results. As a result, the starch film reinforced by PP and homogenization showed a uniform and compact microstructure with reduced water activity, increased UV-blocking capacity (from 67.46 % to 90.11 %), enhanced mechanical resistance, and reduced water vapor permeability (from 4.70 to 2.21 × 10−10·g·m−1·s−1·Pa−1). Additionally, the starch film with 10 % PP also presented superior antimicrobial properties and antioxidant activity with rates of over 86 %, providing an effective strawberry preservation function.

Regulating the structure and gelling properties of maize starch by non-thermal effect of low intensity radio frequency wave

To verify whether there is a non-thermal effect in the radio frequency (RF) treatment process, it's very important for effectively excluding the thermal effect. Native maize starch (MS) slurry was treated under a specific electric field intensity while maintaining the sample temperature at 25 ± 2 °C for different times (1, 2, 4 and 8 h), which would effectively eliminate the influence of thermal effect on starch. A corresponding low electric field intensity of 3.3–3.4 kV/m was established after adjusting the electrode gap to be 220 mm of the 27.12 MHz RF system. Samples treated without RF-wave for the same time (1, 2, 4 and 8 h) were used as controls. The differences between the effect of these two treatments on the multi-scale structural and gelling properties of starch samples were investigated. Results showed that the low intensity RF-wave treatment enhanced the short-range structural order. A higher degree of order value and the double helical structure were observed from Fourier transform infrared (FTIR) spectra and solid state 13C nuclear magnetic resonance (13C NMR). Moreover, compared to control MS, the crystallinity of low intensity RF-treated starch significantly increased though the crystal pattern remained unchanged. Low intensity RF-wave treated starch had no significant difference in loss modulus, energy and distance of inter-double helices hydrogen bond, and pasting properties (i.e. TV, SB and BD) when compared with control sample. The effect of low intensity RF wave on starch without heating was insufficient to cause macroscopic property changes. These results provide valuable insights into the structural changes of starch treated by low intensity RF-wave and verify that the non-thermal effect of RF waves may be primarily achieved through the dipole polarization mechanism.

Fundamental physicochemical properties, intermolecular interactions and CO2 absorption properties of binary mixed solutions of monoethanolamine + diethylenetriamine

This work presents experimental data on the density (ρ), viscosity (η), and surface tension (γ) of monoethanolamine (MEA), diethylenetriamine (DETA), and their binary mixed solutions across 298.15–318.15 K. Using these physicochemical data, the work also explored properties like excess molar volume (VmE) and viscosity deviation (Δη) of the solutions. The experimental results were modeled using the Jouyban-Acree model, McAllister four-body model, and Redlich-Kister (R-K) equation. The application of these parametric models confirmed strong intermolecular interactions (The length (1.911 Å) and energy (HF value: −2237.54 kJ/mol and Des: −21.61 kJ/mol) of hydrogen bond) within the MEA + DETA binary mixed solutions. Spectroscopic analyses, including Raman and nuclear magnetic resonance hydrogen spectroscopy, revealed the presence of intermolecular hydrogen bonding (OH⋯N(H2)) in the MEA + DETA binary mixed solutions. Lastly, the CO2 absorption capacity of the solutions was experimentally studied, providing a theoretical foundation and reference data for future experiments and process design of CO2 capture.

Molecule Empowerment and Crystal Desensitization: A Multilevel Structure-Property Analysis toward Designing High-Energy Low-Sensitivity Layered Energetic Materials.

Layered energetic materials (LEMs) can effectively balance energy and mechanical sensitivity, making them a current research focus in the field of energetic materials. However, the influence of the layered stacking pattern on impact sensitivity is still unclear, leading to the lack of advanced design strategies for high-energy low-sensitivity LEMs. Herein, we first utilize novel indicators such as maximum plane separation and hydrogen bond dimension to perform high-throughput screening on over 106 candidate structures, resulting in 17 target crystals. A systematic analysis was then conducted on the relationships between the bond dissociation energy (BDE) of the weakest energy-storing bond at the molecular level, the intralayer hydrogen bond energy (HBE), and the sliding energy barrier (SEB) at the crystal level with impact sensitivity. The findings suggest that a material can have low sensitivity only if at least two of the three properties perform well, and the interlayer sliding resistance can be reduced by enhancing the intermolecular hydrogen bond interactions, which reasonably explains the experimental phenomena. More importantly, we developed a prediction model for the impact sensitivity of LEMs with a coefficient of determination of 0.88. Additionally, factors affecting HBE and SEB were identified, and a linear model was established based on molecular-level feature variables. Finally, a new strategy for designing high-energy low-sensitivity LEMs was proposed, namely, empowerment at the molecular scale and desensitization at the crystal scale. This study integrates high-throughput screening, multilevel structure-property relationship analysis, and mathematical model construction, offering new perspectives for the development of novel high-energy and low-sensitivity energetic materials.

Investigating the Effect of Chemical Modifications on the Ribose Sugar Conformation, Watson-Crick Base Pairing, and Intrastrand Stacking Interactions: A Theoretical Approach.

Over the last few decades, chemically modified sugars have been incorporated into nucleic acid-based therapeutics to improve their pharmacological potential. Chemical modification can influence the sugar conformation, Watson-Crick hydrogen (W-C) bonding, and nucleobase stacking interactions, which play major roles in the structural integrity and dynamic properties of nucleic acid duplexes. In this study, we categorized 33 uridine (U*) and cytidine (C*) sugar modifications and calculated their sugar conformational parameters. We also calculated the Watson-Crick hydrogen bond energies of the modified RNA-type base pairs (U*:A and C*:G) using DFT and sSAPT0 methods. The W-C base pairing energy calculations suggested that the South-type modified sugar strengthens the C*:G base pair and weakens the U*:A base pair compared to the unmodified one. In contrast, the North-type sugar modifications form weaker C*:G base pair and marginally stronger U*:A base pair compared to the South-type modified sugars. Moreover, intrastrand base stacking energies were calculated for 15 modifications incorporated at the fourth position in 7-mer non-self-complementary RNA duplexes [(GCAU*GAC)2 and (GCAC*GAC)2], utilizing molecular dynamics simulation and quantum mechanical (DFT and sSAPT0) methods. The sugar modifications were found to have minimal effect on the intrastrand base-stacking interactions. However, the glycol nucleic acid modification disturbs the intrastrand base-stacking significantly, corroborating the experimental data.

Unraveling how hydrogen-bonding networks affect the capture of amphetamine-type stimulants by polymerized deep eutectic solvent modified magnetic biochar: Coupling quantum chemical calculations with experiment

The abuse of amphetamine-type stimulants (ATSs) has caused irreversible harm to public safety and ecosystems. A novel polymerized deep eutectic solvent modified magnetic pomelo peel biochar (PMBC) was prepared, and the differences in adsorption of four abused amphetamine-type stimulants (ATSs: AMP, MAMP, MDA and MDMA) were due to varying hydrogen bonds quantities and strengths. PMBC showed excellent chemical reactivity to MDMA, with a maximum adsorption capacity of 926.13 μg g−1, which was 3.25, 2.52 and 1.15 times higher than that of AMP, MAMP and MDA, respectively. Modern spectral analysis showed that there were a series of active centers (-COOH, -NH2 and -OH) on the PMBC, which could form hydrogen bond networks with the nitrogen and oxygen functional groups of ATSs. In various chemical environments: pH level (4–11), inorganic ion and organic matter (humic acid), PMBC maintained high activity towards four ATSs. Additionally, the quantum chemical calculations revealed that the methylenedioxy bridge of ATSs can increase the active sites, and the -NH- and -NH2 groups had different hydrogen bond formation capabilities, which together resulted in the adsorption order of PMBC on the four ATSs: MDMA > MDA > MAMP > AMP. Moreover, the hydrogen-bonding binding energies of several common hydrogen-bonding types were compared, including O-H····O, N-H····O/O-H····N and N-H···N. This study laid an empirical and theoretical foundation for the efficient capture of ATSs in water and contributed to the innovative design of materials.

Differential scanning calorimetry of proteins and Zimm–Bragg model in water

Differential Scanning Calorimetry (DSC) is a regular and powerful tool to measure the specific heat profile of various materials. Hydrogen bonds play a crucial role in stabilizing the three-dimensional structure of proteins. Naturally, information about the strength of hydrogen bonds is contained in the measured DSC profiles. Despite its obvious importance, there is no approach that would allow the extraction of such information from the heat capacity measurements. In order to connect the measured profile to microscopic properties of a polypeptide chain, a proper model is required to fit. Using recent advances in the Zimm–Bragg (ZB) theory of protein folding in water, we propose a new and efficient algorithm to process the DSC experimental data and to extract the H-bonding energy among other relevant constants. Thus, for the randomly picked set of 33 proteins, we have found a quite narrow distribution of hydrogen bonding energies from 1 to 8 kJ/mol with the average energy of intra-protein hydrogen bonds h¯=4.2±1.5 kJ/mol and the average energy of water–protein bonds as hps¯=3.8±1.5 kJ/mol. This is an important illustration of a tiny disbalance between the water–protein and intraprotein hydrogen bonds. Fitted values of the nucleation parameter σ belong to the range from 0.001 to 0.01, as expected. The reported method can be considered as complementary to the classical two-state approach and together with other parameters provides the protein–water and intraprotein H-bonding energies, not accessible within the two-state paradigm.

Evidence for the O-H···O=C Resonance-Assisted Hydrogen Bond in Tropolones and Quantification of its σ- and π-Components Using Molecular Tailoring Approach.

For a series of tropolones, the nature of the intramolecular O-H×××O=C hydrogen bond closing the five-membered quasi-cycle was studied. Enhancement of conjugation in the hydrogen-bonded rotamer was revealed. Quantification of hydrogen bond energy in tropolones via the molecular tailoring approach yields values in the range from 15 to 20 kcal/mol suggesting that the intramolecular interaction in tropolones has nature of the resonance-assisted hydrogen bond. The total resonance-assisted hydrogen bond energy in the tropolones was divided into σ- and π-components. The magnitudes of total energy of resonance-assisted hydrogen bond in the substituted tropolones can be controlled by the electronic properties of the substituents at the tropone ring. In 3-, 4-, and 5-substituted tropolones, the resonance-assisted hydrogen bond energy is raised due to electron-donating substituents and lowered due to electron-withdrawing ones. The opposite trend is observed in 7-substituted tropolones. The size of the π-shares plays a crucial role in establishing the total energy of resonance-assisted hydrogen bond. The reason for the occurrence of a resonance-assisted hydrogen bond in the tropolones is the molecular backbone aromaticity, since, in accordance with the Hückel rule, 10 π-electrons are delocalized.

Theoretical study on the effect of different positions of -CN group on photophysical properties and forward-reverse ESIPT behaviours of 2,5-bis(benzo[d]thiazol-2-yl)phenol derivatives

Excited state intramolecular proton transfer (ESIPT) compounds have been widely used in many fields due to its unique photophysical properties, but they are strongly affected by substituents. There are many studies on the effect of substituents at the same position on the ESIPT process, but there are few studies on the effects of substituents at different positions on the proton transfer process. In this work, a strong electron-withdrawing cyano group ( – CN) was introduced into different positions of 2,5-bis(benzo[d]thiazol-2-yl)phenol. The effect of different substituted positions on intramolecular hydrogen bond (IHB), photophysical properties and forward-reverse energy barrier of ESIPT reaction have been systematically investigated adopting density functional theory (DFT) and time-dependent DFT. The result showed that the introduction of – CN group at different positions led to a slight red-shift of absorption, and intramolecular charger transfer is the intrinsic reason for this photophysical phenomenon. The position of – CN group obviously influenced the excited state IHB, and then had an effect on ESIPT process. The substitution positions in the left benzo[d]thiazole ring and phenol ring respectively hinder and promote the ESIPT process, while the substitution in the right benzo[d]thiazole ring not only impetus the ESIPT process, but also increase the tautomer fluorescence.

A Study on Hydrogen Bonding and Energy Variation during Bubble Nucleation in Water on a Grooved Substrate by Molecular Dynamics Simulation.

In this paper, the bubble nucleation process of water was studied by molecular dynamics (MD) simulation. The nucleation mechanism of water on a grooved substrate was revealed from the perspective of hydrogen bond and energy change, and the effect of system pressure on nucleation was studied. The results show that the process of bubble nucleation of water molecules is essentially a process in which the thermal motion of water molecules gradually intensifies and the hydrogen bond continues to break with the increase in kinetic energy. As the hydrogen bond breaks, the kinetic energy of the water molecules is continuously converted to intermolecular potential energy. By analyzing the composition of the hydrogen bond energy, it is found that the electrostatic energy is much greater than the van der Waals energy, so the water nucleation process mainly overcomes the electrostatic force between molecules. With the gradual increase of pressure, although the kinetic energy distribution of molecules does not change significantly, it will cause the potential energy of water molecules to decrease significantly and then lead to the increase of the energy barrier that needs to be crossed for nucleation. Meanwhile, the rise of the nucleation barrier may result in the absence of obvious initial vapor nuclei inside the liquid so that the number of hydrogen bonds cannot be rapidly reduced, which is not conducive to boiling nucleation. The results of this study provide important implications for further understanding of the nucleate boiling process of water.

Effect of PEG concentration on drug release from PLA-PEG copolymers: A molecular dynamics simulation study

Mercaptopurine (6-MP), a cancer medication limited by its hydrophobic properties, was studied using molecular dynamics simulations with biodegradable copolymers (PLA-PEG, PLA-PEG-PLA, PEG-PLA-PEG) as drug carriers. The influence of PEG concentration in copolymers on drug release was examined. Results revealed that blending PEG with PLA or copolymerizing them affected hydrogen bond numbers and mixing energy in the drug carrier, dependent on copolymer type and PEG concentration. Introducing PEG into PLA chains increased hydrogen bonds and energy, but copolymerizing PLA and PEG did not consistently enhance hydrogen bond energy (PLA-PEG-PLA > PEG-PLA-PEG > PLA-PEG). Mixing energy was consistently elevated by PEG-PLA copolymerization, ranked PEG-PLA-PEG > PLA-PEG > PLA-PEG-PLA. The fastest drug release was observed with the PLA&PEG-10.9 carrier, attributed to weak PLA-PEG chain connections facilitating water access to PEG. Increasing PEG content reduced chain mixing energy, slowed drug release via stronger chain hydrogen bonding. Notably, PEG-PLA-PEG-8.7 exhibited the highest drug release rate due to quicker water penetration. The copolymer type and chain length were found to impact water molecule access to PEG and drug release rate significantly.

Construction of macromolecular structure model of Luling coal and study on the dynamic mechanism of micro-wetting process

The physicochemical structure and energy composition of coal macromolecules are the major factors affecting coal wettability. This study thus employed 13C NMR, FTIR, and XPS to determine the chemical structure of coal in the No. 10 coal seam of the Luling coal mine and gain insights into the molecular mechanisms of coal wetting. The results showed that the molecular formula of the Luling 10 model was C290H223O25N5S. Through molecular dynamics simulation, upon the stable adsorption of sodium dodecyl sulfate (SDS) on the coal surface, both the mobility of water molecules and the water molecule content in the interfacial adsorption layer increased. After SDS was added, except for the hydrogen bond energy, the increase rate of each potential energy increased, and van der Waals energy and bond length energy changed the most. The reason for the decrease of hydrogen bond energy is that more atoms in coal macromolecules form hydrogen bonds with polar water molecules. The increase of SDS promoted the significant changes of bond length energy, bond angle energy and van der Waals force of coal, thus increasing the wettability of coal. Taken together, our findings provide important insights into the molecular mechanisms through which surfactants improve chemical wetting.

Green synthesis of potent anticancer and antibacterial xanthene and chromene derivatives using agar as a catalyst: Molecular docking and in silico ADMET insights

This study presents an innovative green synthesis method for xanthene, benzoxanthene, and chromene derivatives using agar as a natural catalyst. Our method achieves high yields (up to 95%) with short reaction times (less than 1 hour) under environmentally friendly conditions and simple work-up procedures. The docking analysis conducted provides insights into the complex binding energies, molecular interactions, and hydrogen bond energies and distances. Molecular docking studies reveal strong chemical interactions with human serum albumin (HSA) and DNA gyrase, suggesting strong anticancer and antibacterial potential with binding energies ranging from -8.5 to -9.8 kcal/mol. In silico ADMET analysis and drug-likeness analysis confirm favorable pharmacokinetic properties, including high oral bioavailability and low toxicity. This work offers a sustainable and effective approach to developing new therapeutic agents.

Natural polymers and electrolytes enhanced coal dust suppression and explosion prevention: New insight from experimental and molecular dynamic simulations

This paper expressed a new insight including experimental and molecular dynamic simulations to illuminate multi-scale mechanisms of coal dust suppression and explosion prevention when applying natural polymers and electrolyte. Results reveals that the addition of natural polymers and electrolyte achieve a maximum 11.85% improvement on dedusting rate and 36.36% improvement on suppression speed when compares with the individual application of SDBS, the MIE and MITC also receives a maximum 1.5 times and 23.58% improvement as well. This achievement is jointly affected by the wetting and agglomerating behaviour between suppressant and coal particles. The chain-like ionic structure and two benzene rings offer LS-Na exhibits good planarity in space and can vertically embed into the surface of coal particles. The lower diffusion coefficient and larger wetting area brings LS-Na stronger ability to help SDBS adsorbing on the coal particles and therefore exhibit better wettability. However, higher electrostatic potential difference endows CMC-Na stronger ability to absorb H2O molecules to form more viscous liquid environment. More hydrogen bond and higher bond energy of CMC-Na could promote the agglomeration of coal particles. The kinetic analysis reveals that the activation energy of coal particles treated by ternary suppressant is higher than that of binary ones. With the help of neutralization reactions between Na· and Cl· generated by molten NaCl and H· and OH· generated by the combustion, the reactivity of coal particles has been diminished and the combustion chain has been interrupted.