Bond Interactions Research Articles

Exploring Dynamics and Intermolecular Interactions in Binary Mixtures of Reline and DMSO: An Investigation Using Nuclear Magnetic Resonance and Infrared Spectroscopic Techniques.

Reline, which is composed of choline chloride and urea in a molar ratio of 1:2, is the first and most extensively studied deep eutectic solvent (DES). In certain applications, reline is blended with organic solvents, dimethyl sulfoxide (DMSO) in most cases, to gain improved properties. Therefore, it is crucial to have a profound understanding of the impact of DMSO on the dynamics and structures of the species in the binary mixtures. In this study, neat reline and ten reline/DMSO mixtures, with DMSO molar fraction ranging from 0.1 to 0.95, were investigated primarily through a combined approach utilizing nuclear magnetic resonance (NMR) and Fourier transform infrared (FT-IR) spectroscopic techniques. Based on our investigation, we probed a significant transition of the binary mixtures from large molecule solutions or viscous liquids to nonviscous small-molecule solutions at a DMSO molar fraction of 0.7. Specifically, upon analyzing the self-diffusion coefficient, 1H T1 and 1H T2, we observed a notable increase in the molecular mobility of the species within the reline/DMSO system, particularly when the DMSO molar fraction exceeded 0.7. Drawing upon the FT-IR findings, we suggest that the enhanced molecular mobility, as evidenced by NMR analysis, is correlated with the disruption of molecular hydrogen-bonding interactions involving the -NH2 and -OH groups. Furthermore, based on 1D 1H, 1D 15N, and 2D 1H-1H COSY spectra, it was revealed that the interaction between urea and choline remains relatively stable until the DMSO fraction exceeds 0.7, whereupon it exhibited a notable weakening as the DMSO fraction increases from 0.7 to 0.95. In the meantime, DMSO molecules predominantly engage in hydrogen bond interactions with urea and choline when the DMSO molar fraction exceeds 0.7. Our results align well with previous molecular dynamics (MD) simulation studies and provide profound insights into the significant transition in the reline/DMSO mixture system.

Decoding the Interplay of Hydrogen Bonding, Dispersion, and Steric Interactions in Conformational Isomerism Among Functionalized Pillar[n]arenes

Decoding the Interplay of Hydrogen Bonding, Dispersion, and Steric Interactions in Conformational Isomerism Among Functionalized Pillar[<i>n</i>]arenes

The Role of Hydrogen Bond Interactions in Crystal Formation of Pyrrolo-Azines Alcohols

New secondary alcohols of type Ar-CHOH-hetaryl and MeCHOH-hetaryl, the radical hetaryl being a pyrroloazine, were investigated in solid state by X-ray single-crystal diffraction analysis, Hirshfeld analysis and DFT methods to assess their crystallographic features. One of the most important features is the presence of the hydroxyl group bonded to an asymmetric carbon atom which was involved in strong hydrogen bonds. The driving force of crystal packing is H-bond with the O-H···O=C/N≡C bonds being considered as strong comparative to carboxylic acids. These structural properties and binding affinity might lead to enhanced bioavailability of these particular pyrrolo-azines

Comparison of the asymmetric multifractal behavior of green and U.S. bonds against benchmark financial assets

Presently, financial portfolio managers lack a solid basis for building a reliable risk management strategy for green debt instrument investments due to the lack of compelling growth and resilience data. Therefore, this study assesses the role of green bonds in financial markets by assessing and correlating their complex scaling behaviors across multiple periods with those of key benchmark assets (e.g., conventional bonds, high-yield bonds, Euro-Dollar exchange, Dow Jones Industrial Index, Bitcoin, and Gold). Specifically, we explore linear and nonlinear correlation patterns using cross-correlation tests and the dynamic conditional correlation model, focusing on bond interactions under various degrees of freedom. Our analysis reveals that although most assets exhibit nonlinear correlations, Bitcoin uniquely aligns linearly with U.S. bonds under certain conditions. Green bonds, however, display nonlinear correlations with Bitcoin and stand out for their distinct upward financial persistence. We find also that green bonds are primary drivers in the financial domain, highlighted by their pronounced interactions and the consistent cross-correlation with the Euro-Dollar exchange rate. Moreover, green bonds have the lowest multifractality, showing persistent upward trends and antipersistent downward trends, rendering them quite resilient during periods of high volatility. These results imply that green bonds may be advantageous to portfolio risk management strategies, especially during crises when diversification and hedging tactics are needed.

Visual detection of kanamycin with functionalized Au nanoparticles.

A simple and rapid colorimetric detection strategy, based on hydrogen bond identification of 6-thioguanine (6-TG) functionalized Au nanoparticles (AuNPs), is proposed for highly selective and sensitive determinationof kanamycin (KA). In this strategy, the hydrogen bond interaction between 6-TG and kanamycin induces AuNPs to agglomerate, with a consequent color change of AuNPs from wine red to purple or even blue. The kanamycin concentrations can be quantified by employing UV-vis spectrophotometer. The results display that kanamycin concentrations (0.005 to 18µM) are linearly related to A620/A520 (the absorbance ratio of 620nm and 520nm) with a LOD of 1.8nM and a LOQ of 5.9nM (S/N = 3). This strategy also reveals a high degree of selectivity among a series of common interfering species. Moreover, the strategy can be employed to detect trace amounts of kanamycin in real-life samples, and it shows satisfying resultscompared with high performance liquid chromatography. In general, this developed strategy is facile and inexpensive without the need for complex processing procedures and expensive instruments. In addition, this work may further exploit detection strategies for other organic contaminants, as well as make a strong contribution to the development of the colorimetric method.

Non-Volatile Multifunctional Dipole Molecules Enable 19.2% Efficiency for Printable Mesoscopic Perovskite Solar Cells.

Dipole molecules (DMs) show great potential in defect passivation for printable mesoscopic perovskite solar cells (p-MPSCs), although the crystallization process of p-MPSCs is more intricate and challenging than planar perovskite solar cells. In this work, a series of non-volatile multifunctional DMs are employed as additives to enhance the crystallization of perovskites and improve both the power conversion efficiency (PCE) and stability of the devices. This enhancement is achieved by regulating the side groups of benzoic acid molecules with the electron-donating groups such as guanidine (─NH─C(═NH)─NH2), amino (─NH2) and formamidine (─C(═NH)─NH2). DMs form hydrogen bond interactions with the organic cations of perovskite and establish electrostatic interactions with PbI6 4-. The synergistic effect of these interactions suppresses PbI2 formation, enhances perovskite film crystalline quality, reduces perovskite crystal defect density, mitigates non-radiative recombination, and effectively enhances carrier transfer and extraction efficiency. Furthermore, the incorporation of DMs leads to a reconstruction of the perovskite film surface energy level, thereby enhancing hole extraction efficiency at the perovskite/carbon electrode interface. The optimized p-MPSCs achieve a PCE of 19.23%. The unencapsulated device demonstrates promising long-term storage stability, retaining 91% of the original PCE after 1440 h of aging at 40 ±5% relative humidity and 30 ±5°C.

Asymmetric Heck Silylation of Unactivated Alkenes.

Heck silylation of unactivated alkenes is an efficient strategy for the synthesis of useful organosilicon compounds. However, extensive efforts have been dedicated to only achieving achiral molecules. Herein, a highly regio- and enantioselective cobalt-catalyzed Heck silylation of unactivated alkenes with hydrosilanes is reported for the first time, providing access to axially chiral alkenes in good to excellent yields with 87-98% ee. Aryl and alkyl groups as well as quaternary carbon centers at the 4-position of vinylcyclohexane could be well tolerated, featuring good functional group tolerance. The gram-scale reaction proceeds smoothly under mild conditions even with 0.5 mol% catalyst loading. A possible mechanism has been proposed, in which enantioselectivity is controlled by alkene insertion. A templating strategy that enhances weak bond interaction is employed to control regioselectivity by modifying the substituents on the ligand and silane.

Ecofriendly and biocompatible biochars derived from waste-branches for direct and efficient solid-phase extraction of benzodiazepines in crude urine sample prior to LC-MS/MS.

Biochars (BCs) derived from waste-branches of apple tree, grape tree, and oak were developed for direct solid-phase extraction (SPE) of five benzodiazepines (BZDs) in crude urine samples prior to liquid chromatography-tandem mass spectrometry (LC-MS/MS)determination. Scanning electron microscopy, elemental analyzer, X-ray diffractometry, N2 adsorption/desorption experiments, and Fourier transform infrared spectrometry characterizations revealed the existence of their mesoporous structure and numerous oxygen-containing functional groups. The obtained BCs not only possessed high affinity towards BZDs via π-π and hydrogen bond interactions, but also afforded the great biocompatibility of excluding interfering components from undiluted urine samples when using SPE adsorbents. Variables affecting SPE of target analytes were systematically optimized including pH, ionic strength, dilution ratio, washing solution, desorption solvent, and its volume. The method of BC-based SPE combined with LC-MS/MS exhibited awide linear range of 0.03-100ng/mL, alow detection limit of 0.01-0.08ng/mL, and satisfactory recovery of 77.6-106% for the studied BZDs. Notably, this method allowed the possibility of direct loading of undiluted urine samples and avoided tedious filtration and dilution steps, which significantly simplified the pretreatment process. Additionally, these BC sorbents derived from waste-branches were ecofriendly and cost-effective, providing a sustainable alternative for the traditional SPE sorbents. Thus, the proposed method has promising application for ecofriendly, simple, efficient, and reliable monitoring of BZDs in urine samples.

Enhancing CO2 Electroreduction to Multicarbon Products by Modulating the Surface Microenvironment of Electrode with Polyethylene Glycol.

Modulating the surface microenvironment of electrodes stands as a pivotal aspect in enhancing the electrocatalytic performance for CO2 electroreduction. Herein, we propose an innovative approach by incorporating a small amount of linear oligomer, polyethylene glycol (PEG), into Cu2O catalysts during the preparation of the CuPEG electrode. The Faradaic efficiency (FE) toward multicarbon products (C2+) increases from 69.3% over Cu electrode without PEG to 90.3% over CuPEG electrode at 500 mA cm-2 in 1 M KOH in a flow cell. In situ investigations and theoretical calculations reveal that PEG molecules significantly modify the microenvironment on the Cu surface through hydrogen bond interactions. This modification leads to the relaxation of Nafion, increasing the availability of active sites and enhancing the adsorption of *CO and *OH, which in turn promotes C-C coupling. Concurrently, the reconstructed hydrogen bond network reduces the presence of active hydrogen species, thereby inhibiting the hydrogen evolution reaction.

Systematic free energy insights into the enhanced dispersibility of myofibrillar protein in low-salt solutions through ultrasound-assisted enzymatic deamidation.

This work aimed to investigate the effects of ultrasound assisted enzymatic deamidation by protein-glutaminase (PG) on the dispersion of myofibrillar protein (MP) in low-salt solutions. The solubility, structural characteristics, transmission electron microscopy, asymmetric-flow field-flow fractionation, steady shear rheological property and multiple light scattering of MP deamidated by PG (MP-PG) and MP pretreated with ultrasound followed by PG deamidation (MP-U-PG) were determined. Molecular docking and molecular dynamics (MD) simulations were used to estimate the interaction between PG and MP. Under ultrasound assistance, the MP deamidated for 16h (MP-U-PG16) showed the highest solubility (80.1%) in low-salt conditions, which is attributed to its highest absolute zeta potential and smallest particle size. Although secondary structure analysis showed that MP-PG and MP-U-PG had an increased α-helix ratio and a decreased β-sheet ratio, ultrasonic treatment had a significantly influence on the MD results. The results manifested that hydrogen bond was the primary forces driving the binding between PG and MP, and the hydrogen bond and hydrophobic interaction were the dominant forces responsible the binding between PG and MP pretreated with ultrasound. According to the energy landscapes theory, ultrasound could overcome the energy barriers through external force input and find the best pathway to achieve the final lowest energy state. Our research contributed to the improvement of the colloidal dispersibility of MPs under low-salt conditions and the regulation of protein interaction by ultrasound assistance.

Fluoride binding-modulated supramolecular chirality of urea-containing triarylamine and its photo-manifestation.

In recent years, the regulation of anion-mediated chiral assemblies has gained significant interest. This study investigated the modulation of supramolecular chiroptical signals and chiral assembled structures in a triarylamine system containing a urea moiety through fluoride ion-urea bond interactions, aiming to understand the chiral sense amplification in supramolecular assemblies. Chiral triarylamine derivatives containing urea or amide units were synthesized and the self-assemblies were examined in the absence and presence of fluoride ions. The results revealed that the addition of F- led to an increase in the circular dichroism (CD) intensity for the triarylamine compounds containing urea, accompanied by a transformation of the nanofiber structure into chiral twists. Comparative studies with other anions confirmed the selective specificity for F-. Additionally, the combination of photo-induced triarylamine anion radicals allowed the F- in the system to be visualized through photoirradiation, resulting in distinct colour changes that were detectable by the naked eye. The research demonstrates that F- can selectively amplify supramolecular chirality through urea-F- interactions, which may have promising applications in the fields of sensing and chiroptical devices.

The discovery of a new nonbile acid modulator of Takeda G protein-coupled receptor 5: An integrated computational approach.

The Takeda G protein-coupled receptor 5 (TGR5), also known as GPBAR1 (G protein-coupled bile acid receptor), is a membrane-type bile acid receptor that regulates blood glucose levels and energy expenditure. These essential functions make TGR5 a promising target for the treatment of type 2 diabetes and metabolic disorders. Currently, most research on developing TGR5 agonists focuses on modifying the structure of bile acids, which are the endogenous ligands of TGR5. However, TGR5 agonists with nonsteroidal structures have not been widely explored. This study aimed at discovering new TGR5 agonists using bile acid derivatives as a basis for a computational approach. We applied a combination of pharmacophore-based, molecular docking, and molecular dynamic (MD) simulation to identify potential compounds as new TGR5 agonists. Through pharmacophore screening and molecular docking, we identified 41 candidate compounds. From these, five candidates were selected based on criteria including pharmacophore features, a docking score of less than 9.2 kcal/mol, and similarity in essential interaction patterns with a reference ligand. Biological assays of the five hits confirmed that Hit-3 activates TGR5 similarly to the bile acid control. This was supported by MD simulation results, which indicated that a hydrogen bond interaction with Tyr240 is involved in TGR5 activation. Hit-3 (CSC089939231) represents a new nonsteroidal lead that can be further optimized to design potent TGR5 agonists.

Characterization of Alpha Mangostin Loaded-Mesoporous Silica Nanoparticle and the Impact on Dissolution and Physical Stability.

Improving drug solubility is crucial in formulating poorly water-soluble drugs, especially for oral administration. The incorporation of drugs into mesoporous silica nanoparticles (MSN) is widely used in the pharmaceutical industry to improve physical stability and solubility. Therefore, this study aimed to elucidate the mechanism of poorly water-soluble drugs within MSN, as well as evaluate the impact on the dissolution and physical stability. Alpha mangostin (AM) was adopted as a model of a poorly water-soluble drug, while MSN with the pore size of 45 Å (MSN45) and 120 Å (MSN120) were used as Mesoporous materials. AM-loaded MSN (AM/MSN45 and AM/MSN120) was prepared by solvent evaporation method. The amorphization of AM/MSN45 and AM/MSN120 was confirmed by the halo pattern observed in the powder X-ray diffraction pattern and the absence of the melting peak and the glass transition of AM in the DSC curves. This signified the successful incorporation of AM into MSN. FT-IR measurements suggested the formation of hydrogen bond interaction between the carbonyl group of AM and the silica surface of MSN. In the dissolution test, the presence of the AM within MSN improved the dissolution rate and generated the supersaturation of AM. However, the difference of pores size of MSN could affect the dissolution profile of AM within MSN. Additionally, it retained the X-ray halo patterns after 30 d of storage at 25 oC and 0% RH. In conclusion, AM-loaded mesoporous silica significantly improved the dissolution and physical stability.

Structural analyses of Cryptosporidium parvum epitopes reveal a novel scheme of decapeptide binding to H-2Kb.

Cryptosporidium has gained much attention as a major cause of diarrhea worldwide. Here, we present the first structure of H-2Kb complexed with a decapeptide from Cryptosporidium parvum Gp40/15 protein (Gp40/15-VTF10). In contrast to all published structures, the aromatic residue P3-Phe of Gp40/15-VTF10 is anchored in pocket C rather than the canonical Y/F at P5 or P6 reported for octapeptides and nonapeptides. The results of in vitro refolding assays and circular dichroism experiments showed that the side chains of P3 and P5 play key roles in Gp40/15-VTF10 peptide binding. However, functional analysis of decapeptide epitopes revealed that the Gp40/15-VTF10 peptide did not elicit a strong CD8+T immune response, whereas the decapeptide epitope MEDLE2-INF10 induced a significant CD8+ T-cell response in peptide-immunized C57BL/6 mice. Using a model structure of H-2Kb-INF10 complex, we found that the antigenic decapeptide INF10 exhibits a completely different conformation, with the aromatic anchors P3F and P7F docked into the D and C pockets, respectively, while similar peptide conformation and hydrogen bond interactions between the peptide and major histocompatibility complex were found in the resolved H-2Kb-SVF9 complex. As the H-2Kb molecule predominantly prefers octapeptides with a strong anchor of P5 Y/F (or P6 Y/F for nonapeptides) binding to the C pocket, we propose that P7 Y/F in the C pocket may represent a novel binding mode for decapeptides. The results should increase the accuracy of T-cell epitope prediction and support the development of T-cell epitope vaccines against cryptosporidiosis.

An Efficient Approach to the Design and Construction of Novel Energetic Materials: Co‐Crystallization and Chemical Reaction of Insensitive Explosive ICM‐102 in Acidic Solutions

AbstractThe cocrystal represents a practical method for developing new energetic materials. However, insensitive explosives (LLM‐105, TATB, ICM‐102) encounter challenges in forming cocrystal explosives with other molecules due to the dense hydrogen bond interactions in insensitive explosives. To facilitate the formation of cocrystal explosives based on insensitive explosives, the electron distribution of typical insensitive explosives was analyzed by surface electrostatic potential (ESP), revealing that the ICM‐102 molecule exhibits strong proton affinity. Through the cultivation of a single crystal found that ICM‐102 undergoes self‐assembly and chemical reactions in acid, resulting in the efficient construction of two energetic cocrystals and two energetic salts. First, ICM‐102 undergoes supramolecular self‐assembly with HCOOH (MA) and CH3COOH (HAc) to generate the energetic cocrystals HG‐1 and HG‐2. Notably, HG‐1 is a ternary cocrystal. Second, ICM‐102 participates in hydrolysis and salt formation reactions in HF and HCl to form energetic salts Salt‐1 and Salt‐2. This study efficiently obtained the cocrystal explosives based on ICM‐102, providing a solid theoretical foundation for the construction of cocrystal explosives based on insensitive explosives.

Hydrogen Bond "Double-Edged Sword Effect" on Organic Room-Temperature Phosphorescence Properties: A Theoretical Perspective.

The strategy of designing efficient room-temperature phosphorescence (RTP) emitters based on hydrogen bond interactions has attracted great attention in recent years. However, the regulation mechanism of the hydrogen bond on the RTP property remains unclear, and corresponding theoretical investigations are highly desired. Herein, the structure-property relationship and the internal mechanism of the hydrogen bond effect in regulating the RTP property are studied through the combination of quantum mechanics and molecular mechanics methods (QM/MM) coupled with the thermal vibration correlation function method. Intermolecular interactions, excited-state transition properties, reorganization energies, radiative and nonradiative decay rates, and the intersystem crossing rates are analyzed in detail. Results show that intermolecular hydrogen bonds can effectively delocalize molecular orbitals, enhance spin-orbit coupling (SOC) effect, and thus accelerate intersystem crossing (ISC) processes. In addition, an intermolecular hydrogen bond can also suppress nonradiative transition by restricting molecular motion, thereby promoting generation of phosphorescence. However, an excessively enhanced intermolecular hydrogen bond effect promotes molecular vibrations, leading to increased reorganization energies and thus facilitating nonradiative energy consumption process. The hydrogen bond "double-edged sword" effect on RTP properties and nonradiative decay process is theoretically revealed. Therefore, reasonable control of the hydrogen bond strength is beneficial for the development of efficient RTP emitters. Our research provides rational explanations for previous measurements and highlights the hydrogen bond effect in constructing efficient RTP emitters.

Synthesis, single crystal structure, and Hirshfeld surface of (E)-N'-(2-hydroxybenzylidene)-2-((3- (trifluoromethyl)phenyl)amino)benzohydrazide

A hydrazide-hydrazone derivative, (E)-N'-(2-hydroxybenzylidene)-2-((3-(trifluoromethyl)phenyl) amino)benzohydrazide, was synthesized and characterized using various spectroscopic techniques such as FTIR, 1H-NMR and 13C-NMR spectroscopy, and X-ray diffraction. The compound crystallized in the monoclinic space group P2/n, with lattice parameters: a = 21.0586(8) Å, b = 8.1969(3) Å, c = 21.6475(10) Å, and β = 92.886(2)°. Within a single crystal cell, two crystallographically independent asymmetric molecules are present. These molecules are chemically identical but display a non-planar geometric molecular structure. The crystal structure was stabilized by C–H⋯O and C–H⋯N hydrogen bonds, which facilitate intermolecular interactions that form a three-dimensional network. The presence of effective hydrogen bond donors and acceptors contribute to the formation of a tightly interconnected three-dimensional structure. Additionally, Hirshfeld surface analysis was conducted to examine potential hydrogen bonding and spatial arrangement of atoms. This analysis quantified hydrogen bond interaction and identified atoms likely to participate in such interactions. Alongside stabilization by strong hydrogen bonds, π⋯π interactions significantly influence the packing arrangement, with interactions among the phenyl rings observable through shape index and curvedness diagrams.

Bee pollen peptides as potent tyrosinase inhibitors with anti-melanogenesis effects in murine b16f10 melanoma cells and zebrafish embryos

One important functional food ingredient today, valued for its health properties and ability to prevent disease, is bee pollen, which comprises a combination of nectar, pollen from plants, and the secretions of bees. In this research, the tyrosinase (TYR) inhibiting abilities of the peptides derived from bee pollen protein hydrolysates are investigated. Various proteases were utilized to generate these peptides, followed by testing at different concentrations. Tyrosinase inhibition activity was detected in all cases, while the hydrolysate drawn from 5.0% w/v neutrase exhibited the best IC50 value and was thus investigated further via ultrafiltration to separate the active fractions. The highest potential for tyrosinase inhibition was recorded for the fractions below 0.65 kDa. Subsequent purification steps via SEC and RP-HPLC led to the identification of the VDGYPAAGY (named VY-9) peptide via LC-Q-TOF-MS/MS in fraction F1–2, known for its non-toxic and hydrophobic characteristics albeit poor water solubility. The synthesized VY-9 peptide demonstrated competitive inhibition, with IC50 values of 0.55 ± 0.03 µM for mono-phenolase and 2.54 ± 0.06 µM for di-phenolase activities, as confirmed by molecular docking analysis revealing dominant hydrogen bond interactions with TYR. Effective concentrations of 0.2–1.6 µM of VY-9 showed negligible cytotoxicity in B16F10 cells. Melanin synthesis suppression was examined via qRT-PCR, and western blot in MITF, TYR, TRP-1, and TRP-2. Cell death in zebrafish embryos was evaluated in vivo using a toxicity assay which revealed no significant influence from VY-9, while anti-melanogenic effects were observed when the concentration was 4 µM, suggesting bee pollen-derived peptides’ potential in cosmetic and pharmaceutical depigmentation applications.

Preparation and characterization of nanoparticle and nanocrystal from sago starch

There is an emerging interest in the development of starch-biomaterial for various applications such as in food emulsions. Starch has several advantages to be modified as they are low-cost material, submicron in size with a high surface area to volume ratio and abundance of functional groups for surface modifications. The objective of this study was to prepare and investigate the morphological, structural and physicochemical properties of nanoparticles (SNP) and nanocrystals (SNC) extracted from sago starch. SNP was prepared by enzymatic hydrolysis with 5% pullulanase at 58°C for 24 hrs, meanwhile SNC was produced by acid hydrolysis with aqueous sulphuric acid (H2SO4) for 5 days at 40°C. Both SNP and SNC showed a size lower than 1000 nm and a homogenous polydispersity index. The X-ray diffraction analysis showed that the relative crystallinity increased significantly (p&lt;0.05) and allowed stronger hydrogen bond interaction in both SNP and SNC. Besides that, swelling power, solubility and yield of SNP were significantly higher (p&lt;0.05) than SNC as it was greatly influenced by the amorphous and crystalline regions of the starch particles after hydrolysis. Moreover, SNP have a less distinct shape with a size larger than SNC favoured by self-aggregation and lower zeta potential value. Overall, SNP prepared by enzymatic hydrolysis showed the most promising materials to meet industrial demands due to the environmental friendliness (no pollution), high yield and less preparation time needed. Therefore, the newly fabricated SNP have potential as an emulsifier, encapsulating agents and others regardless of any food system.

Unlocking Therapeutic Potential: Molecular Docking Insights into Aurora Kinase A Inhibitors Patented and Published from 2011-2020 for Innovative Anticancer Drug Design

Background: Enzymes belonging to the kinase family have been extensively implicated in cancer. Aurora A (AURKA) is crucial in regulating the cell cycle. AURKA's significant role in the formation of abnormal mitotic spindles and the failure of cytokinesis positions it as a promising target for anticancer treatments. Notably, AURKA is observed to be overexpressed in various cancer types, making its inhibition a compelling strategy for the development of anticancer agents. Objective: In this study, we set out to investigate a novel de novo design strategy aimed at developing and optimizing potent inhibitors for Aurora Kinase A. Given Aurora Kinase A's critical role in cell cycle regulation and its overexpression in various cancers, it presents a promising target for therapeutic intervention. Our goal was to create a new library of compounds, building on existing inhibitors known for their selectivity and potency against Aurora Kinase A. By making strategic modifications to these lead molecules, we aimed to improve their binding affinity and inhibitory effectiveness. This research was focused on identifying and refining compounds with enhanced drug-like properties and robust inhibitory potential, contributing to the advancement of effective anticancer therapies. Methods: A compound library based on known inhibitors having Aurora Kinase A selectivity and IC50 value in the nanomolar range was designed by modification in the lead molecules identified by analyzing the binding mode of the molecules in the catalytic site of the enzyme. A molecular docking study was performed in GOLD 2020. Drug-likeness ADME parameters (molecular weight, H-bond acceptors, H-bond donors, LogP, and the number of rotatable bonds) of designed molecules were calculated using SwissADME, pkCSM, and ProToxII web servers. Results: The docking study, utilizing GOLD 2020 software on Aurora Kinase A (PDB: 3W2C), successfully identified inhibitors that hindered the enzyme's activity by occupying its catalytic site. This inhibition mechanism, consistent across all cases, involves crucial interactions with residues such as Ala213, Asp274, and Phe144. A detailed analysis of the compounds guided the design of new analogs, aiming to enhance the lead compound's affinity for the receptor. Subsequent derivatization of M1 and M15 resulted in molecules (M1_46, M1_49, M1_50, M15_21, M15_14, and M15_43) showing a notable 10-15% increase in the Chemscore fitness scoring function compared to their parent molecules. This improvement correlated with a rise in the number of hydrogen bond interactions in the complexes, guiding further development. Conclusion: This computational assessment lays a foundation for further in-vitro and in-vivo studies in drug development, suggesting these derivatives as promising candidates for cancer treatment.