Exploring the molecular binding mechanism of 6-fluoro, 4-hydroxy, 2- methyl quinoline with TiO2 nanoparticles: A spectroscopic, thermodynamic, and insights into the solvatochromic effect.

This study investigates the interaction between titanium oxide nanoparticles (TiO2 NPs) and the heterocyclic fluorophore 6-fluoro,4-hydroxy,2-methylquinoline (6-FHMQ), aiming to understand fluorescence quenching mechanisms and thermodynamic characteristics. Spectroscopic techniques including spectrofluorometry (FL) and spectrophotometry (UV-Vis) were used, with a lifetime decay (τ) of 0.18 ns for 6-FHMQ measured using time correlated single photon counting (TCSPC). The interaction between 6-FHMQ and TiO2 NPs revealed a mix of static and dynamic fluorescence quenching mechanisms, with increasing quenching constants (Ksv) and a higher bimolecular quenching rate constant (Kq). The dynamic nature was highlighted by a temperature-dependent increase in binding sites from 1 to ~ 2. Spontaneous complexation was affirmed by negative change in free energy (ΔG), with negative change in enthalpy (ΔH) and a positive change in entropy (ΔS) values indicating favorable electrostatic and ionic interactions. The impact of varying TiO2 NP concentrations on 6-FHMQ absorption was analyzed using the Benesi-Hildbrand equation, with a quantum yield of 0.61 determined. By forster resonance energy transfer (FRET) theory, the proximity between 6-FHMQ and TiO2 NPs was found to be less than 70 Å. Ground and excited state dipole moments of 6-FHMQ in different solvents were calculated to demonstrate solvent sensing ability and charge transfer properties. Ultimately, this study serves as a testament to the power of scientific innovation in the realms of drug delivery and tissue engineering.

Ultra-high pressure treatment improve the content of characteristic aromatic components of melon juice from the view of physical changes.

Introduction: The effectiveness of ultra-high pressure (UHP) technology in retaining the flavor of fresh fruit and vegetable juices has been acknowledged in recent years. Along with previously hypothesized conclusions, the improvement in melon juice flavor may be linked to the reduction of its surface tension through UHP. Methods: In this paper, the particle size, free-water percentage, and related thermodynamic parameters of melon juice were evaluated in a physical point for a deeper insight. Results: The results showed that the UHP treatment of P2-2 (200 MPa for 20 min) raised the free water percentage by 7,000 times than the other treatments and both the melting enthalpy, binding constant and Gibbs free energy of P2-2 were minimized. This significantly increased the volatility of characteristic aromatic compounds in melon juice, resulting in a 1.2-5 times increase in the content of aromatic compounds in the gas phase of the P2-2 group compared to fresh melon juice.

Investigation of the solubility and thermodynamics of salicylic acid in 2-propanol and ethylene glycol/propylene glycol binary solvent mixtures at (293.15 to 313.15) K.

This study aimed to measure both the solubility and thermodynamics of salicylic acid in binary solvent mixtures of (2-propanol + ethylene glycol) and (2-propanol + propylene glycol) at different temperatures in the range of 293.2-313.2 K. The experimental solubility data were analyzed using various linear and nonlinear cosolvency models, such as the van'tt Hoff, Jouyban-Acree, Jouyban-Acree-van'tt Hoff, mixture response surface and modified Wilson models and to evaluate the models, the mean relative deviations of the back-calculated solubility data were compared with experimental values. Through this analysis, the apparent thermodynamic parameters, including Gibbs energy, enthalpy, and entropy were calculated using the van'tt Hoff and Gibbs equations for this system. Additionally, the density values for salicylic acid saturated mixtures were also measured and represent mathematically using the Jouyban-Acree model.

Study on the Synthesis, Surface Activity, and Self-Assembly Behavior of Anionic Non-Ionic Gemini Surfactants.

The use of surfactants in oil recovery can effectively improve crude oil recovery rate. Due to the enhanced salt and temperature resistance of surfactant molecules by non-ionic chain segments, anionic groups have good emulsifying stability. Currently, there are many studies on anionic non-ionic surfactants for oil recovery in China, but there is relatively little systematic research on introducing EOs into hydrophobic alkyl chains, especially on their self-assembly behavior. This article proposes a simple and effective synthesis method, using 3-aminopropane sulfonic acid, fatty alcohol polyoxyethylene ether, and epichlorohydrin as raw materials, to insert EO into hydrophobic alkyl chains and synthesize a series of new anionic non-ionic Gemini surfactants (CnEO-5, n = 8, 12, 16). The surface activity, thermodynamic properties, and self-assembly behavior of these surfactants were systematically studied through surface tension, conductivity, steady-state fluorescence probes, transmission electron microscopy, and molecular dynamics simulations. The surface tension test results show that CnEO-5 has high surface activity and is higher than traditional single chain surfactants and structurally similar anionic non-ionic Gemini surfactants. Additionally, thermodynamic parameters (e.g., ΔG°mic ΔH°mic ΔS°mic et al. indicate that CnEO-5 molecules are exothermic and spontaneous during the micellization process. DLS, p-values, and TEM results indicate that anionic non-ionic Gemini surfactants with shorter hydrophobic chains (such as C8EO-5) tend to form larger vesicles in aqueous solutions, which are formed in a tail to tail and staggered manner; Negative non-ionic Gemini surfactants with longer hydrophobic chains (such as C12EO-5, C16EO-5) tend to form small micelles. The test results indicate that CnEO-5 anionic non-ionic Gemini surfactants have certain application prospects in improving crude oil recovery.

Discussion on the thermodynamic calculation and adsorption spontaneity re Ofudje et al. (2023).

Accurate calculations and precise results are very important for the dissemination of scientific knowledge, whereas the errors of calculation will diminish the academic value of the paper. This discussion focuses on the calculation of thermodynamics and the determination of the spontaneity of adsorption processes in the paper of Ofudje et al. (2023). Ofudje et al. found that the apatite synthesized by chemical method (CHAp) has excellent adsorption properties for cadmium ions, which is an important contribution to the remediation of cadmium pollution. However, the calculation results of standard Gibbs free energy change (ΔGo), standard enthalpy change (ΔHo) and standard entropy change (ΔSo) of the adsorption of Cd2+ onto CHAp surface need to be corrected due to an incorrect calculation. Firstly, the partition coefficient (KD) with a dimension cannot be used for thermodynamic calculation. Secondly, the adsorbent mass (m) described by Ofudje et al. in different Sections is inconsistent, leading to incorrect results of Ko and ΔGo. When the appropriate value of the adsorbent mass is selected and the partition coefficient is converted to the standard adsorption equilibrium constant Ko, the calculated ΔGo is less than zero, which means that the adsorption is spontaneous. This discussion provides the correct calculation method of standard adsorption equilibrium constants and thermodynamic parameters, which can improve the reader's judgment and understanding of adsorption spontaneity.

Rational design of oligonucleotides for enhanced in vitro transcription of small RNA.

All kinds of RNA molecules can be produced by in vitro transcription using T7 RNA polymerase using DNA templates obtained by solid-phase chemical synthesis, primer extension, PCR, or DNA cloning. The oligonucleotide design, however, is a challenge to nonexperts as this relies on a set of rules that have been established empirically over time. Here, we describe a Python program to facilitate the rational design of oligonucleotides, calculated with kinetic parameters for enhanced in vitro transcription (ROCKET). The Python tool uses thermodynamic parameters, performs folding-energy calculations, and selects oligonucleotides suitable for the polymerase extension reaction. These oligonucleotides improve yields of template DNA. With the oligonucleotides selected by the program, the tRNA transcripts can be prepared by a one-pot reaction of the DNA polymerase extension reaction and the transcription reaction. Also, the ROCKET-selected oligonucleotides provide greater transcription yields than that from oligonucleotides selected by Primerize, a leading software for designing oligonucleotides for in vitro transcription, due to the enhancement of template DNA synthesis. Apart from over 50 tRNA genes tested, an in vitro transcribed self-cleaving ribozyme was found to have catalytic activity. In addition, the program can be applied to the synthesis of mRNA, demonstrating the wide applicability of the ROCKET software.

Thermodynamic Parameters of Crosslinked Elastomers (BR, SBR and NBR) and Their Blends.

Herein, a methodology is employed based on the Flory-Rehner equation for estimating the Flory-Huggins interaction parameter (χ12*) of crosslinked elastomer blends. For this purpose, binary elastomer blends containing polybutadiene rubber (BR), styrene-butadiene rubber (SBR) and nitrile-butadiene rubber (NBR), were prepared in a mixing chamber at a temperature below the activation of the crosslinking agent. Swelling tests with benzene were employed to determine the crosslinked fraction, finding that after 20 min of thermal annealing, the BR and NBR were almost completely crosslinked, while the SBR only reached 60%. Additionally, the BR-SBR blend increased by 2-3 times its volume than its pure components; this could be explained based on the crosslink density. From the mechanical tests, a negative deviation from the rule of mixtures was observed, which suggested that the crosslinking was preferably carried out in the phases and not at the interface. Furthermore, tensile tests and swelling fraction (ϕsw) results were employed to determine the average molecular weight between two crosslinking points (Mc), and subsequently χ12*. Calculated χ12* values were slightly higher than those reported in the literature. The calculated thermodynamic parameters for the blends showed positive ΔGmix values and endothermic behavior, suggesting their immiscible nature.

Theoretical and experimental studies on sulfasalazine interactions with poly (lactic acid): Impact of hydrogen bonding and charge transfer interactions on molecular structure, electronic and optical properties.

The interaction between sulfasalazine (SSZ) through different functional groups and poly (lactic acid) (PLA) in the chloroform phase was investigated in this study using density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods. The binding energy and thermodynamic parameters show that the hydrogen double bond interaction between SSZ and PLA in state I (-0.71 eV) is stronger than in states II (-0.64 eV) and III (-0.51 eV). The SSZ and PLA interaction results in an enhanced dipole moment, greater solubility, and more negative values for Gibbs free energy (ΔGsolv) and energy gap (Eg). Considerable changes in absorption peaks of SSZ and PLA indicate surface adsorption of the drug (SSZ) into the carrier (PLA) in UV-Vis spectra. Theoretical UV-Vis analysis demonstrates SSZ interaction with PLA happens in the ultraviolet region with a maximum absorption peak at 380 nm, which is close to experimental UV-Vis analysis. The experimental spectra showed minimal variations in the maximum absorption wavelength, with respect to theoretical calculations. The presence of SSZ was found to cause a modification in the structure of PLA, as evidenced by both experimental and theoretical Infrared (IR) spectra.

Evidence for paraquat-pepsin interaction: In vitro and silico study.

The use of the herbicide paraquat (PQ) has raised concerns about potential environmental consequences due to its toxicity and persistence in the environment. Considering the affinity of dangerous compounds to biological molecules, it is necessary to know their binding properties. This article focuses on the behavior of the pepsin enzyme following its contact with paraquat poison, and the interaction between paraquat and pepsin has been investigated in laboratory conditions and simulated physiological conditions using multispectral techniques. Fluorescence experiments showed that PQ uses a static method to quench pepsin's intrinsic fluorescence. By causing structural damage to pepsin, PQ may be detrimental as it alters its conformational function based on FT-IR spectroscopy. The coupling reaction is a spontaneous process caused by hydrogen bonding and van der Waals forces according to the analysis of the thermodynamic parameters of each system at three different temperatures. The molecular structure of pepsin changes when it binds to PQ. Also, the results showed that PQ is a pepsin inhibitor that changes the function of the enzyme.

The interaction on HSA and the antibacterial activity from four polyoxometalate hybrids based on berberine.

Four organic-polyoxometalate hybrids BR4[SiW12O40] (BR-SiW), BR3[PMo12O40] (BR-PMo), BR4K[EuSiW11O40]·2H2O (BR-EuSiW) and BR6Na3[EuW10O36] (BR-EuW) were fabricated by the polyoxometalates (POMs) anions and berberine cations (BR) noted for the alkaloids in traditional Chinese herbal medicine. These hybrids have been characterized and confirmed. The interaction between hybrids and human serum albumin (HSA) was investigated in a buffer solution (pH 7.4) using ultraviolet-visible light absorption and fluorescence techniques. The classical Stern-Volmer equation was used to analyze the fluorescence quenching at three temperatures (296, 303 and 310 K), and the static quenching mechanism for interaction was proposed. The Thermodynamic parameters, enthalpy, entropy change, and Gibbs free energy of hybrids interacting on HSA were calculated by Scatchard equation. The results indicated that therewas one binding site on the protein and BR-POMs all showed stronger binding force than that of raw materials. Synchronous fluorescence results showed that the binding sites of BR-POMs and HSA were not effectively affected the surrounding microenvironment. The following antibacterial experiments implied that inhibitory effect of hybrids were synergistic effect from organic active ingredient and POMs but the simple combination. All these data were prepared for further research on biology.

Unveiling the molecular interactions and antimicrobial activity of cetyl pyridinium bromide in ternary systems with short tetraalkylammonium bromide salts.

Physicochemical properties of a surfactant cetyl pyridinium bromide (CPB) (0.2-2 mmol kg-1) has been investigated by the addition of greener additives, that is, aqueous tetraalkylammonium bromide (TAAB) salts at different concentrations (0.005, 0.010 and 0.015 mol kg-1) by employing techniques viz: conductivity, fluorescence and UV-visible spectra. In contrast to spectroscopic analysis, which was conducted at room temperature (298.15 K), conductivity measurements were made at various temperatures (298.15, 303.15, 308, and 313.15 K). The obtained electrical conductivity data has been used to compute the critical micelle concentration (cmc), which was also obtained from the UV-Visible and fluorescence methods. It is important to mention that the cmc values obtained from these methods are found to be in good agreement. Various thermodynamic parameters (ΔGmo, ΔHmo, and ΔSmo) have been calculated using conductivity data, the interpretation of which reveals that the interactions between CPB and TAAB are found to be both electrostatic and hydrophobic, however, hydrophobic interactions are found to be dominant in the ternary system. Additionally, the impact of TAAB on the antimicrobial activities of CPB has been evaluated by measuring the zone of inhibition, which explains why the CPB-TAAB system is more effective against gram-positive bacteria (Bacillus cereus and Staphylococcus aureus) than gram-negative bacteria (Escherichia coli and Salmonella typhi).Communicated by Ramaswamy H. Sarma.

Interactions between gold nanoparticles with different morphologies and human serum albumin.

Introduction: Three different shapes of gold nanoparticles were synthesized in this experiment. At the same time, studies compared their effects with human serum albumin (HSA). Methods: Gold nanoparticles (AuNPs) with three different morphologies, such as, nanospheres (AuNSs), nanorods (AuNRs), and nanoflowers (AuNFs) were synthesized via a seeding method and their characteristic absorption peaks were detected using ultraviolet-visible (UV-vis) absorption spectroscopy, Telectron microscopy (TEM), Dynamic Light Scattering (DLS) and Zeta potential measurements, circular dichroism (CD), and Fourier transform infrared spectroscopy (FTIR) to study the interactions between them and HSA. By comparing the thermodynamic parameters and quenching mechanism of the three materials, similarities and differences were determined in their interactions with HSA. Results: The results showed that with an increase in the concentration of the AuNPs with the three different morphologies, the UV-vis absorption peak intensity of the mixed solution increased, but its fluorescence intensity was quenched. This indicates that the three types of AuNPs interact with HSA, and that the interactions between them represent a static quenching process, which is consistent with the conclusions derived from three-dimensional fluorescence experiments. Through variable-temperature fluorescence experiments, the binding constants, number of binding sites, and thermodynamic parameters of the interactions between the three types of AuNPs and HSA were determined. The Gibbs free energy changes were <0, indicating that the reactions of the three types of AuNPs with HSA are spontaneous, resulting in associated matter. Binding constant measurements indicated that the strongest binding took place between the AuNFs and HSA. In addition, the results of fluorescence, CD spectroscopy, and FTIR showed that three different shapes of AuNPs can induce conformational changes in HSA and reduce the α-helix content. Among them, AuNFs have the smallest ability to induce conformational changes. Discussion: According to studies, AuNFs interact more favorably with HSA. This can be used as a reference for the administration of drugs containing AuNPs.

Loading of Silver (I) Ion in L-Cysteine-Functionalized Silica Gel Material for Aquatic Purification.

The L-cysteine-functionalized silica (SG-Cys-Na+) matrix was effectively loaded with silver (I) ions using the batch sorption technique. Optimal Ag(I) loading into SG-Cys-Na+ reached 98% at pHi = 6, 80 rpm, 1 mg L-1, and a temperature of 55 °C. The Langmuir isotherm was found to be suitable for Ag(I) binding onto SG-Cys-Na+ active sites, forming a homogeneous monolayer (R2 = 0.999), as confirmed by FTIR spectroscopy. XRD analysis indicated matrix stability and the absence of Ag2O and Ag(0) phases, observed from diffraction peaks. The pseudo-second-order model (R2 > 0.999) suggested chemisorption-controlled adsorption, involving chemical bonding between silver ions and SG-Cys-Na+ surface. Thermodynamic parameters were calculated, indicating higher initial concentrations leading to increased equilibrium constants, negative ΔG values, positive ΔS values, and negative ΔH. This study aimed to explore silver ion saturation on silica surfaces and the underlying association mechanisms. The capability to capture and load silver (I) ions onto functionalized silica gel materials holds promise for environmental and water purification applications.

The Thermodynamic Fingerprints of Ultra-Tight Nanobody-Antigen Binding Probed via Two-Color Single-Molecule Coincidence Detection.

Life on the molecular scale is based on a versatile interplay of biomolecules, a feature that is relevant for the formation of macromolecular complexes. Fluorescence-based two-color coincidence detection is widely used to characterize molecular binding and was recently improved by a brightness-gated version which gives more accurate results. We developed and established protocols which make use of coincidence detection to quantify binding fractions between interaction partners labeled with fluorescence dyes of different colors. Since the applied technique is intrinsically related to single-molecule detection, the concentration of diffusing molecules for confocal detection is typically in the low picomolar regime. This makes the approach a powerful tool for determining bi-molecular binding affinities, in terms of KD values, in this regime. We demonstrated the reliability of our approach by analyzing very strong nanobody-EGFP binding. By measuring the affinity at different temperatures, we were able to determine the thermodynamic parameters of the binding interaction. The results show that the ultra-tight binding is dominated by entropic contributions.

Neutralization of Centruroides tecomanus scorpion venom by the use of two human recombinant antibody fragments.

The first toxic component identified against mammals in the venom from Centruroides tecomanus scorpion from Colima, Mexico was Ct1a toxin, which was neutralized by human single chain variable fragment (scFv) RAS27. Venom characterization from these scorpions collected on the Pacific coast of Colima, enabled the identification of a second component of medical importance named Ct71 toxin. Amino acid sequence of Ct71 shares a high identity with Chui5 toxin from C. huichol scorpion, which was neutralized by scFv HV. For this reason, the kinetic parameters of interaction between Ct71 toxin and scFv HV were determined by surface plasmon resonance. Results showed a significantly higher affinity for Ct71 as compared to Chui5. As expected, this toxin was neutralized by scFv HV. The injection of a mixture of scFvs HV and RAS27, resulted in the neutralization of C. tecomanus venom, corroborating that human recombinant antibody fragments can efficiently contribute to the neutralization of medically important toxins and their respective venoms from Mexican scorpions.

Effects of L-ascorbic acid (C6H8O6: Vit-C) on collagen amino acids: DFT study.

Vitamin C plays a very important role in the repair of connective tissue, especially for sports whose training causes the most damage to this tissue. Therefore, many people believe that L-ascorbic acid (C6H8O6: vitamin C) reduces the recovery time between sports exercises. The most abundant form of structural protein in the body is collagen. Collagen is characterized by a high concentration of the three amino acids glycine (Gly), proline (Pro), and hydroxyproline (Hyp), which creates its characteristic triple helix structure. Therefore, in this study, the effect of vitamin C presence on the sequence, interaction, and orientation of amino acids for collagen formation is investigated using computational simulation. This study aimed to investigate the mechanism of action of vitamin C in terms of thermodynamics and structure of the reaction. The calculations are performed using density function theory (DFT) by the base set of B3LYP/6-311++G (p,d). The results show that the presence of vitamin C is effective in the formation of collagen protein for this interaction and the mechanism of amino acid sequence (Gly-Hyp-Pro) is better in the formation of collagen protein in the presence of vitamin C. The presence of Vit-C in the formation and direction of hydroxyproline (Hyp) causes its separation from the prolyl 5-hydroxylase enzyme. In the absence of vitamin C, the reaction stops at this stage and proline cannot be converted into hydroxyproline. The computational data shows vitamin C prevents unwanted interactions and directs amino acid reactions to repair connective tissue (collagen). Therefore, vitamin C acts as a cofactor in the Prolyl 5-Hydroxylase enzyme and causes it to convert proline to hydroxyl.

Plant-Based Protein-Phenolic Interactions: Effect on different matrices and in vitro gastrointestinal digestion.

This review summarizes the literature on the interaction between plant-based proteins and phenolics. The structure of the phenolic compound, the plant source of proteins, matrix properties (pH, temperature), and interaction mechanism (covalent and non-covalent) change the secondary structure, ζ-potential, surface hydrophobicity, and thermal stability of proteins as well as their functional properties including solubility, foaming, and emulsifying properties. Studies indicated that the foaming and emulsifying properties may be affected either positively or negatively according to the type and concentration of the phenolic compound. Protein digestibility, on the other hand, differs depending on (1) the phenolic concentration, (2) whether the food matrix is ​​solid or liquid, and (3) the state of the food-whether it is heat-treated or prepared as a mixture without heat treatment in the presence of phenolics. This review comprehensively covers the effects of protein-phenolic interactions on the structure and properties of proteins, including functional properties and digestibility both in model systems and real food matrix.

Kinetics, thermodynamics, and thermal decomposition behavior of palm oil empty fruit bunch, coconut shell, bamboo, and cardboard pyrolysis: an integrated approach using Coats-Redfern method.

This study presents the kinetics and thermodynamics of biomass pyrolysis. The kinetics of the pyrolysis process was estimated using ten kinetic models from three different mechanisms, namely chemical reaction, diffusion, and nucleation and growth. Results showed that each pyrolysis subdivision was described by a different reaction model, signifying the complex nature of the pyrolysis process. The average values of activation energy determined from the kinetic models for empty fruit bunch, coconut shell, bamboo, and cardboard are 10.2-64.6 kJ/mol, 18.7-186.2 kJ/mol, 8.0-70.8 kJ/mol, and 13.1-277.3 kJ/mol, respectively. The biomass pyrolysis is endothermic and non-spontaneous and would require external energy to initiate the degradation process. The findings are helpful in characterizing the thermal degradation of biomass in exploring its potential as a source of alternative solid fuel.

Multi-frequency ultrasound-assisted cellulase extraction of protein from mulberry leaf: Kinetic, thermodynamic, and structural properties.

The effects of different extraction methods (traditional extraction, ultrasound extraction, cellulase extraction, and ultrasound-assisted cellulase extraction) on the yield of mulberry leaf protein (MLP) were investigated, and the results revealed that multi-frequency ultrasound-assisted cellulase extraction was the most efficient extraction method. The mechanism of the synergistic extraction method used to efficiently extract protein from mulberry leave was investigated, focusing on the kinetics and thermodynamics of the enzymatic process. The results revealed that kinetic parameters KM decreased by 14.07% and kA increased by 5.02%, and the thermodynamic parameters Ea, ΔH, and ΔS decreased by 44.81%, 48.41%, and 21.12 %, respectively, following the process of multi-frequency ultrasound (MFU) pretreatment. The spectral analysis with fluorescence spectra manifested that ultrasound exposed hydrophobic groups and induced molecular unfolding of MLP. Atomic force microscope showed that ultrasound decreased particle size while increasing flexibility of MLP. The effect of ultrasound increases the binding frequency of cellulase and substrates, resulting in greater affinity between the two and promoting the solubilization of MLP. This study provides a theoretical basis to improve the application prospects of MLP.

Elucidating the adsorption of 2-Mercaptopyridine drug on the aluminum phosphide (Al12P12) nanocage: A DFT study.

Adsorption amplitude of the aluminum phosphide (Al12P12) nanocage toward the 2-Mercaptopyridine (MCP) drug was herein monitored based on density functional theory (DFT) calculations. The adsorption process through MCP⋅⋅⋅Al12P12 complex in various configurations was elucidated by means of adsorption (Eads) energies. According to the energetic affirmations, the Al12P12 nanocage demonstrated potential versatility toward adsorbing the MCP drug within the investigated configurations and exhibited significant negative adsorption energies up to -27.71 kcal/mol. Upon the results of SAPT analysis, the electrostatic forces showed the highest contributions to the overall adsorption process with energetic values up to -74.36 kcal/mol. Concurrently, variations of molecular orbitals distribution along with alterations in the energy gap (Egap) and Fermi level (EFL) of the studied nanocage were denoted after adsorbing the MCP drug. The favorable impact of water solvent within the MCP⋅⋅⋅Al12P12 complexes was unveiled and confirmed by negative solvation energy (ΔEsolv) values up to -17.75 kcal/mol. According to thermodynamic parameters, the spontaneous and exothermic natures of the considered adsorption process were proclaimed by negative values of ΔG and ΔH parameters. Significant changes in the IR and Raman peaks, along with the appearance of new peaks, were noticed, confirming the occurrence of the targeted adsorption process. Furthermore, the adsorption features of the MCP drug on the Al12N12 nanocage were elucidated and compared to the Al12P12 analog. The obtained results demonstrated the higher preferability of Al12P12 nanocage than the Al12N12 candidate towards adsorbing the MCP drug without structural distortion.