Vibrational Energy Distribution Research Articles

Synthesis, characterization, and comprehensive computational analysis of aromatic hydrazone compounds: Unveiling quantum parameters, evaluating antioxidant activity, and investigating molecular docking interactions

This study presents a synergistic approach encompassing experimental synthesis, computational analysis, and antioxidant activity evaluation of two aromatic hydrazone compounds, namely 4-[(2E)-2-(2-nitrobenzylidene) hydrazinyl] benzoic acid (NBHZ) and 4-[(2E)-2-(2-hydroxybenzylidene) hydrazinyl] benzoic acid (HBHZ). Efficient synthesis yielded impressive quantities (70 % and 58 %, respectively), and structural characterization employed IR, UV–Vis, and NMR spectroscopy. Antioxidant potential was assessed using the DPPH free radical scavenging assay, revealing distinct capabilities of NBHZ and HBHZ, each featuring a nitro (NO2) and a hydroxy (OH) group, respectively, at the ortho position. HBHZ exhibited superior efficacy (IC50 = 1.15 μg/mL) compared to NBHZ (IC50 = 2.1 μg/mL) and the standard antioxidant BHT (IC50 = 1.83 μg/mL). Computational analyses using Gaussian 09 at the B3LYP/6–311 G(d,p) level elucidated electronic characteristics, molecular electrostatic potential (MEP), HOMO-LUMO energies, and global reactivity descriptors. VEDA 4 further investigated vibrational behavior and potential energy distribution (PED), topological analyses electron localization function (ELF), localized orbital locator (LOL), average localized ionization energy (ALIE), and reduced density gradient (RDG) were identified to evaluate their interactions. Thermochemical parameters explored antioxidant mechanisms (hydrogen atom transfer (HAT), single electron transfer–proton transfer (SET–PT), and sequential proton loss electron transfer (SPLET)). Molecular docking via iGEMDOCK revealed binding interactions with the target NADPH oxidase. These findings not only provide insights into the compounds' antioxidant potential but also underscore the impact of specific molecular features on their properties. This integrated approach contributes to advancing the understanding of hydrazone compounds, guiding the design of materials with tailored functionalities for applications in oxidative stress mitigation.

A wave model of high frequency vibrational energy transfer in a wedge-shaped combined plate structure

Wedge shaped combined plate structure (WCPS) is broadly applied in large-sized transport equipment such as aerospace and shipping. However, with the increase of equipment operating running, it is easy to cause high-frequency vibration of structure components. Therefore, studying the energy transfer and vibration response of high-frequency vibration in WCPS is significant for the structural design of aerospace and shipping. The promising method is energy finite element analysis (EFEA). However, the energy transfer coefficient at joint of WCPS is needed in EFEA. The current studies about the energy transfer coefficients are focus on the joint between two uniform thickness plate. But it is some different that getting the energy transfer coefficient for WCPS, because the near-field solve representation for wedge-shaped plate is complicated due to the non-uniform thickness of wedge-shaped plate member in WCPS. In this research, geometric acoustic approximation and an equilibrium equation on both ends of joints were used to derive the equation of the energy transfer coefficient for the WCPS. Then by setting coupling nodes, construction of a coupling matrix to characterize discontinuity of energy density at the coupling position of the WCPS and energy density governing equation of wedge-shaped plates were integrated. In doing so, the EFEA modeling of the WCPS was developed and the energy density distribution on each node of the WCPS could be obtained. Same-sized uniformly coupled structures is analyzed, the vibration energy distribution characteristics of two types of coupling structures were compared. The results show that the energy density value of the wedge plate member attenuate more slowly than that of the uniform plate member due to the acoustic black hole aggregation effect in the wedge plate part, and there is an abrupt change in the energy density value at the joint of WCPS. As a result, the factors influencing high-frequency vibration energy transfer were investigated.

Insights into the dynamic symphony: a comprehensive computational exploration of pure and fluorinated 6O.6 liquid crystals with the help of DFT analysis

ABSTRACT This article is based on the Density Functional Theory (DFT) simulations approach to examine the structural and vibrational behaviour of pure 6O.6 and fluorinated 6O.6 liquid crystalline compounds. The molecular interactions of the molecules were investigated by their optimised molecular structure. Identification of significant functional groups and their dynamic behaviours are made with the help of vibrational frequencies obtained through DFT calculations. Vibrational Energy Distribution Analysis (VEDA) software was used to perform the Potential Energy Distribution (PED) function of FT-IR and Raman spectra. Furthermore, changes in vibrational peaks provide insight into structural modifications. This investigation mainly focused on analysing the different reactivity, thermodynamic parameters and non-linear optical (NLO) properties of the compounds. This also helps to open a new path for further investigations into optoelectronic applications and molecular dynamics.

Quantification and visualization of vibration power flow in train-track-bridge coupled system under thermal effects

This paper presents an approach to investigate the effect of temperature on the transmission and distribution of vibration energy for train-track-bridge coupled systems. The vibration of the coupled system can be simulated by integrating the multi-body dynamics model of the train with the finite element models of the track and bridge. The transmission and distribution of vibration energy can be evaluated using a structural intensity method. This approach was implemented to investigate the vibration characteristics of a coupled system under extreme temperature conditions. The system consisted of a CRH2 high-speed train, a CRTS I double-block ballastless track, and an arch bridge. The results show that extreme temperature not only impacts the characteristics of vibration energy transmission in the coupled system but also affects vibration energy distribution. This research provides new insights into vibration control and optimization design for bridges in regions with significant temperature variations.

Molecular Dynamics Simulation of Thermal Nonequilibrium and Chemical Reaction Processes in Hydrogen Combustion.

Using reactive force field (ReaxFF) and molecular dynamics simulation, we investigate the combustion process of hydrogen-oxygen systems in initial thermal nonequilibrium states with different translational and rovibrational temperatures for oxygen. The system studied in this work contains 300 oxygen molecules and 700 hydrogen molecules with a density of 7 times the air density. For this system, the characteristic relaxation times of oxygen and hydrogen vibrational energies are 0.173 and 0.249 ns, respectively. 0.6% of hydrogen undergoes a chemical reaction with oxygen during the thermal nonequilibrium relaxation stage. For the distribution of translational energy and vibrational energy of oxygen in the thermal nonequilibrium state, the maximum mean error of the statistical distribution in the simulation and the Boltzmann distribution at temperature calculated from the average kinetic energy of molecules is about 2.25 × 10-5. At the same time, it was observed in the simulation that many-body interactions play a certain role in the combustion process. Furthermore, we compare the ignition time and temperature rise behavior of different combustion mechanisms and molecular dynamics simulations starting from the thermal equilibrium state. These results will provide meaningful references for the construction of thermal nonequilibrium combustion chemical reaction mechanisms.

Design, one-pot novel synthesis of substituted acridine derivatives: DFT, structural characterisation, ADME and anticancer DNA polymerase epsilon molecular docking studies

A novel type of reaction synthesis of an acridine derivative alkaloid of 9-chloro-1-methylacridine-4-carboxylic acid (CMAC) and structurally characterised. FT-IR, 1H NMR, 13C NMR, and GC-mass spectrometry were used. Density functional theory calculations were performed to understand the electronic properties of the molecular structures, including the frontier molecular orbital (FMO), molecular electrostatic potentials (MEP), NLO material properties, RDG studies, and global chemical reactivity descriptors. Furthermore, Theoretical IR, a vibrational wavenumber was obtained for the title compound by simulation and compared with the experimental wavenumbers. Vibrational energy distribution analysis (VEDA) software was used for potential energy decomposition (PED) analysis. Finally, the bioavailability of the title compound was examined by (ADME/Tox) absorption, distribution, metabolism, and excretion properties. DNA polymerase epsilon, which carries a P301R substitution (PDB ID: 6g0a), was used as the receptor for employing an in silico molecular docking process. The docking study revealed the significant interactions between the receptor active sites and the CMAC ligand.

Spectroscopic and computational study of Favipiravir-Adenine cocrystallization biomolecular complex

The research focuses on the structural investigation of biomolecules and biomolecular complexes using the DFT method, spectroscopic techniques, and determining cocrystal formation. The significant difficulties in making new drug products are low oral bioavailability and poor aqueous solubility. However, the co-crystallization of biomolecules can enhance their solubility without changing their pharmacological properties. The optimized structure of the molecules is obtained using the B3LYP/6–311++G(d,p) basis set within the framework of Density Functional Theory (DFT). Various vibrational techniques such as Fourier Transform Infrared (FTIR), Raman, and Surface-Enhanced Raman Spectroscopy (SERS) are employed to characterize the monomers and their interacting system. Possible vibrational assignments along with Potential energy distribution (PED) analysis are carried out using Vibrational Energy Distribution Analysis (VEDA). Natural Bond Orbital (NBO), Non-Linear Optical (NLO), Non-Covalent Interaction (NCI), and Atoms in Molecule (AIM) study are carried out to understand the interacting mechanism in the Favipiravir-Adenine biomolecular complex. The study shows that there is charge transfer through inter and intramolecular interaction in the complex. The binding energy of protein and Ligand is investigated using the Autodock tool for the molecular docking method and the negative value of binding energy – 4.36 kcal/mol of Favipiravir-Adenine biomolecular complex exclaims good binding affinity with the chosen protein 6LU7. Lipinski's criteria for druglikeness also claim that monomers and synthesized biomolecular complexes have the potential to influence drugs with good oral bioavailability. Cocrystal formation is confirmed by the X-ray diffraction pattern. The Protox II software claims that the toxicity of the drug and synthesized biomolecular complex is class IV.

Theoretical Investigation of N (p-n alkyloxy benzylidene) p-n alkyl aniline Schiff-Based Liquid Crystal Molecule

The primary objective of this article is to investigate the different physical properties of N (p-n alkyloxy benzylidene) p-n alkyl aniline liquid crystalline compound using a quantum mechanical computational method. The identified compound is used to determine the calamitic liquid crystal behavior and is classified within the nO.m family. The optimized structure of the molecule has been obtained using the DFT technique and the functional B3LYP/6-311G++(d,p) and 6-31G++(d,p) basis sets. Using this optimized structure, different reactivity, NLO, vibrational and thermodynamic parameters were calculated and analyzed. It was observed that the compound is showing a lower HOMO-LUMO energy gap value of 4.14 eV (for B3LYP/6-311G++(d,p)) and 4.11 eV (for B3LYP/6-311G++(d,p)), as a result it is easily polarizable. TD- DFT technique has been used to obtain and analyze the UV–Vis spectra. Vibrational Energy Distribution Analysis (VEDA) software was used to perform the Potential Energy Distribution (PED) function of FT-IR and Raman spectra.

A Facile Synthesis, Characterization, DFT, ADMET and in-silico Molecular Docking analysis of novel 4-ethyl acridine-1,3,9 (2,4,10H)-trione

A novel synthetic reaction was employed to produce an acridine derivative of 4-ethyl acridine-1,3,9 (2,4,10H)-trione. The structural characterizations of the synthesized compound were confirmed through FT-IR, NMR 1H,13C, and GC-Mass spectral data. Furthermore, the DFT approaches were performed to the vibrational wavenumbers obtained through simulation with experimental wave numbers. The Vibrational Energy Distribution Analysis (VEDA) software is employed in FT-IR wave number for conducting potential energy decomposition (PED) analysis. DFT calculations were also applied to optimize the structural parameters and investigate Frontier molecular orbitals (FMOs), molecular electrostatic potentials, RDG studies, and global chemical reactivity descriptors, Natural bond orbital analysis and Non-linear optical properties were obtained for the title compound using the DFT method. Molecular docking studies were conducted to explore the binding mode mechanism of title compound and were evaluated for cancer-related proteins, specifically 4y72. Also, the synthesised compound was evaluated for Drug-likeness, and ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) properties indicating favourable pharmacokinetic profiles with no observed signs of toxicity.

Investigation on the vibration localization of mistuned bladed disk with frictional contact

The mistuning phenomenon is commonly seen in the bladed assemblies of turbomachinery, leading to an unreasonably localized energy distribution that may increase the risk of high cycle fatigue and potentially cause blade failure. The friction coupling interaction is often introduced to attenuate the effect of excessive amplification on the structural vibration. To investigate the vibration localization of damped and mistuned bladed-disk system, a typical mistuning characterization is applied to an improved four-degree-of-freedom lumped parameter model to explicit the vibratory properties with coupled frictional contact. The statistical findings of natural frequency and modal localization factor are obtained by employing the Monte Carlo simulation to explore the influence of mistuned variance and coupled stiffness on the modal localization of free and damped bladed-disk system, respectively. The forced response sensitivity featured in the mistuned variance is quantitatively analyzed from the perspective of vibration localization and energy distribution by the nonlinear solution method. The influence of excitation order and normal load are further, respectively, discussed on the response localization level of the mistuned system. The results can provide fundamental knowledge of the impact of the mistuning pattern on vibration localization for the early design of the aeroengine.

Detailed quasiclassical dynamics of the F- + SiH3Cl multi-channel reaction.

We report a detailed quasiclassical trajectory study on the F- + SiH3Cl multi-channel reaction using a full-dimensional ab initio analytical potential energy surface. Reaction probabilities, cross sections, initial attack and scattering angle distributions as well as product relative translational, internal, vibrational, and rotational energy distributions are obtained in the collision energy range of 1-40 kcal mol-1 for the following channels: SiH3F + Cl-, SiH2Cl- + HF, SiH2F- + HCl, SiH2FCl + H-, SiH2 + FHCl-, and SiHFCl- + H2. All the channels are translationally cold indicating indirect mechanisms, except proton transfer (SiH2Cl- + HF), which shows mixed direct-indirect character. The angular distributions vary depending on collision energy and inversion/retention for SiH3F + Cl-. In the case of SiH2Cl- + HF front-side/back-side attack backward-forward/forward scattering preference is found at low/high collision energy. SiH2F- + HCl is formed with isotropic scattering and the preferred angle of attack is similar to the SiH3F + Cl- channel. SiH2FCl + H-/SiH2 + FHCl- favors back-side attack and isotropic/backward scattering, whereas SiHFCl- + H2 does not show significant angular preference.

Solvent effects on spectroscopic, electronic, and topological analyses, Hirshfeld surface, ADME, and molecular docking studies on antiviral pyridine carboxamide derivatives

A theoretical study of three pyridine carboxamide derivatives in conjunction with the Density Functional Theory (DFT) approach at the 6-311+G(d,p) basis set is presented along with X-ray results. The pyridine carboxamide derivatives were analyzed with the help of FT-IR, UV–Vis, 1H and 13C NMR investigation. The spectral characterizations were made by vibrational energy distribution analysis (VEDA4), which helps to assign vibrational frequencies to specific molecular vibrations. A comparative analysis of computed 1H and 13C NMR chemical shift values with experimental chemical shifts for the pyridine carboxamide compounds by applying the gauge-including atomic orbitals method in chloroform and acetone solvents was carried out. UV–Vis spectroscopy and electronic transitions were conducted on both chloroform and acetone solvents through the assistance of the TD-DFT methodology. Hirshfeld Surface analysis was employed to analyze the intermolecular hydrogen bonds of the type N-H⋯N to the crystal packing. The chemical properties of frontier molecular orbital and global reactivity descriptors were analyzed for the different solvents such as chloroform and acetone. The Fukui functions were used to identify reactive sites in a molecule, including those susceptible to nucleophilic and electrophilic outbreaks. The weak interactions were analyzed using reduced density gradient (RDG) analysis, a computational method used to study noncovalent interactions, including hydrogen bonding. The Absorption, Distribution, Metabolism, and Excretion (ADME) attributes of the studied compounds have been evaluated for drug discovery initiatives. Molecular docking studies with antiviral SARS-CoV-2 Mpro and Omicron variant containing the Q493R mutation proteins of three pyridine carboxamide derivatives (L3–L5) have been performed, and L5 has maximum binding energy values of −7.13 kcal/mol for 6LU7.

Influence of Fastener Stiffness and Damping on Vibration Transfer Characteristics of Urban Railway Bridge Lines Using Vibration Power Flow Method

The problem of vibration in urban rail transportation has become a current research hotspot. When a train passes through a bridge line at high speed, it interacts with the rail, leading to vibration energy transfer and causing issues such as vibration and noise in the line infrastructure. To propose a more targeted vibration-damping track structure, it is necessary to explore the vibration characteristics of urban rail transit bridge lines and understand the regulations governing the distribution of vibration energy. This paper employs the theory of vehicle–rail–bridge interaction to establish a coupled dynamics model for a subway A-type vehicle–integral ballast bed–box girder bridge. Based on the proposed model, the transmission characteristics and distribution of vibration energy in the rail–bridge system are systematically analyzed and the influence of the parameters of the track structural components on the power flow of the system are investigated. The results of this study indicate that low-frequency vibration energy in the track system of urban rail transit bridges is primarily concentrated within the track structure, whereas high-frequency vibration energy is mainly focused on the rail. The fastener, as a component connecting the rail and the overall roadbed, has different effects on the peak value of the power flow and the accumulation of vibration energy in various components such as the rail, the overall roadbed, the top plate of the box girder bridge, and the bottom plate in different frequency bands due to its own stiffness and damping. An appropriate increase in fastener damping is beneficial for reducing the accumulation of low-frequency vibration energy in the track structure.

Methyl 4-pyridyl ketone thiosemicarbazone (4-PT) as an effective and safe inhibitor of mushroom tyrosinase and antibrowning agent

Enzymatic browning is of concern as it can affect food safety and quality. In this study, an effective and safe tyrosinase inhibitor and anti-browning agent, methyl 4-pyridyl ketone thiosemicarbazone (4-PT), was synthesised and characterised using Fourier-transform infrared (FTIR) spectroscopy, CHNS elemental analysis, and proton (1H) and carbon-13 (13C) nuclear magnetic resonance (NMR) spectroscopy. The vibrational frequencies of 4-PT were studied theoretically using vibrational energy distribution analysis (VEDA). Density functional theory (DFT) was applied to elucidate its chemical properties, including the Mulliken atomic charges, molecular electrostatic potential (MEP), quantum theory of atoms in molecules (QTAIM) and reduced density gradient non-covalent interactions (RDG-NCIs). Moreover, 4-PT was compared with kojic acid in terms of its effectiveness as a tyrosinase inhibitor and anti-browning agent. The toxicity and physicochemical properties of 4-PT were predicted via ADME evaluation, which proved that 4-PT is safer than kojic acid. Experimentally, 4-PT (IC50 = 5.82 μM, browning index (10 days) = 0.292 ± 0.002) was proven to be an effective tyrosinase inhibitor and anti-browning agent compared to kojic acid (IC50 = 128.17 μM, browning index (10 days) = 0.332 ± 0.002). Furthermore, kinetic analyses indicated that the type of tyrosinase inhibition is a mixed inhibition, with Km and Vmax values of 0.85 mM and 2.78 E-09 μM/s, respectively. Finally, the mechanism of 4-PT for tyrosinase inhibition was proven by 1D, second derivative and 2D IR spectroscopy, molecular docking and molecular dynamic simulation approaches.

Defect detection and imaging in elastic materials with complex geometries

Additive manufacturing has made it possible to easily create parts with complex shapes, even out of metal materials. However, in order to guarantee the quality of such parts, there is a need to establish a nondestructive inspection technique that is feasible for such complex structures. In this presentation, I will introduce a technology that can visualize internal damage even in complex objects by utilizing the ultrasonic field generated and diffused inside the object with non-contact manner. Ultrasonic waves generated by laser irradiation resonate with the natural frequency of defects such as delamination near the surface of an object. By scanning the laser beam for generating ultrasonic waves and detecting vibrations at a fixed position on the surface of the object, an image of defects in the vicinity of the surface can be obtained as a distribution of vibration energy. The distribution of vibration energy does not depend on reflected or scattered waves from the object's wall, but only on information from the point where the laser is irradiated. This technique is expected to be especially useful for in-situ inspections of the additive manufacturing objects.

Experimental and theoretical investigation of structure activity relationship on L-Lysine Monohydrate for antioxidant efficacy

Comprehensive spectroscopic research has been undertaken to investigate the structural behaviour of the l-lysine monohydrate molecule. The spectral properties of the l-lysine monohydrate molecule in solid phase were examined using Fourier Transform Infrared (FTIR) and Fourier Transform Raman methods. The B3LYP/6–311++G (d, p) computations were used to optimize the structure of the molecule. To provide complete vibrational spectral assignments, vibration energy distribution analysis (VEDA) was used. The Natural bond orbital (NBO) analysis explains the stability and distinct forms of hydrogen bonds with in the molecule. The chemical stability of the molecule is predicted by Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) analysis. Non-Covalent Interaction (NCI) analysis was done to identify weak interactions according to density of electron of the title compound. The fukui function identified the chemical reactivity sites. To predict its antioxidant efficacy, docking studies were done.

Computational Study on Piperazine‐1,4‐Diium Acetate Using Dft Investigations: Structural Aspects, Topological and Nonlinear Optical Properties

AbstractThe work aims to investigate the nonlinear optical (NLO) activity of piperazine‐1,4‐diium acetate (PAA) molecule utilizing computational techniques. The computational calculations are performed using density functional theory (DFT) to explore the vibrational modes, electronic and NLO properties of PAA by comparing them with piperazine and acetic acid molecules. The natural bond orbital analysis is performed to identify hydrogen bonding and charge transfer interaction. A vibrational analysis is carried out and the assignment of fundamental modes is done using the vibrational energy distribution analysis (VEDA) program. Molecular electrostatic potential, frontier molecular orbital, electron localization function, localized orbital locator and Fukui analysis are carried out to identify chemical reactivity and charge transfer interaction. The UV–visible analysis is performed to obtain the electronic absorption spectrum. The hole–electron analysis is performed for the first five excitations to identify the type of excitation. The atoms in molecules, reduced density gradient and independent gradient model are performed to identify the hydrogen bonding, steric and van der Waals interactions. Hirshfeld analysis is performed to explore the intermolecular interactions within the PAA molecule. The NLO calculation is performed to evaluate the NLO parameters. The obtained results show that the PAA molecule is suitable for NLO applications.

First principles simulation of reacting hypersonic flow over a blunt wedge

This article presents molecular-level analysis of a reactive, near-continuum, Mach 21 nitrogen flow over a blunt wedge using the direct molecular simulation (DMS) method. The flow conditions lead to internal energy excitation and dissociation in the flow field, resulting in thermal and chemical nonequilibrium in the flow. Thermal nonequilibrium in the vibrational mode is observed to extend to the molecular level, where the vibrational energy distributions at various points in the flow field are observed to be non-Boltzmann. Furthermore, this is the first reactive DMS calculation where the wall is assumed to be isothermal and full momentum accommodation of the particles is enforced, hence incorporating viscous wall effects. Since the DMS method uses a quantum mechanically generated interaction potential as its only modeling input, all thermochemical and transport properties of the flow field can directly be attributed to the ab initio potential energy surface. Using the DMS solution as a benchmark, this article assesses the performance of Navier–Stokes computational fluid dynamics solutions using lower fidelity two-temperature models. Two models are chosen as points of comparison: the well-known Park two-temperature model and the recently developed modified Marrone and Treanor model.

Assessing Mixed Quantum-Classical Molecular Dynamics Methods for Nonadiabatic Dynamics of Molecules on Metal Surfaces.

Mixed quantum-classical (MQC) methods for simulating the dynamics of molecules at metal surfaces have the potential to accurately and efficiently provide mechanistic insight into reactive processes. Here, we introduce simple two-dimensional models for the scattering of diatomic molecules at metal surfaces based on recently published electronic structure data. We apply several MQC methods to investigate their ability to capture how nonadiabatic effects influence molecule-metal energy transfer during the scattering process. Specifically, we compare molecular dynamics with electronic friction, Ehrenfest dynamics, independent electron surface hopping, and the broadened classical master equation approach. In the case of independent electron surface hopping, we implement a simple decoherence correction approach and assess its impact on vibrationally inelastic scattering. Our results show that simple, low-dimensional models can be used to qualitatively capture experimentally observed vibrational energy transfer and provide insight into the relative performance of different MQC schemes. We observe that all approaches predict similar kinetic energy dependence but return different vibrational energy distributions. Finally, by varying the molecule-metal coupling, we can assess the coupling regime in which some MQC methods become unsuitable.

(1E)-1-(2-pyrazinyl)ethanone thiosemicarbazone (PT) as a tyrosinase inhibitor with anti-browning activity: Spectroscopy, DFT and molecular docking studies

In this study, (1E)-1-(2-Pyrazinyl)ethanone thiosemicarbazone (PT) was synthesized and characterized using Fourier-transform infrared (FTIR), ultraviolet-visible (UV–Vis), proton nuclear magnetic resonance (1HNMR ) and carbon-13 nuclear magnetic resonance (13CNMR ) spectroscopy. The vibrational frequencies were analysed using the Vibrational Energy Distribution Analysis (VEDA) program. The chemical properties of PT, including electron density distribution and intramolecular interactions, were characterized using in-silico methods based on Mulliken atomic charges, molecular electrostatic potential (MEP), quantum theory of atoms in molecules and reduced density gradient noncovalent interaction approaches. PT exhibits a significant inhibitory effect on enzymatic browning (6 and 24 h) and tyrosinase enzymes (IC50 = 7.75 μM). Kinetic analysis shows that PT is a mixed-type inhibitor, with respective Km and Vmax values of 0.632 mM and 0.0044 μM/s, and that it forms a reversible enzyme-inhibitor interaction. The PT-tyrosinase interaction was experimentally evaluated based on 1D, second derivatives of 1D, 2D and 3D IR spectroscopy. Furthermore, analysis of absorption, distribution, metabolism, excretions and toxicity properties revealed good physicochemical properties of PT according to the drug scores and Lipinski's Rule of Five. Lastly, the mechanisms of PT against tyrosinase were visualized and supported by means of a molecular docking approach.