Basis Set Research Articles

Comparison of Cu3, Cu5, and Cu7 clusters as potential antioxidants: A theoretical quest.

Herein, we compare and contrast the dual roles of Cun clusters (n = 3, 5, and 7 atoms) in scavenging or generating RO• free radicals from ROH at the theoretical levels (where R = H, methyl, ethyl, n-propyl, i-propyl, n-butyl, t-butyl, and phenyl). This investigation is performed in water media to mimic the actual environment in the biological system. In the presence of the Cun clusters, bond dissociation energy (BDE) of RO-H and R-OH is reduced. This is clear evidence for the increased possibility of both the RO-H and R-OH bonds breakage and scavenging of RO• radicals. The nature of anchoring bonds responsible for the interaction of Cun clusters with ROH and RO• are interpreted using the quantum theory of atoms in molecules (QTAIM) and the natural bond orbital (NBO) analysis. The DFT results indicate that the O•⋅⋅⋅•Cu bond is stronger and has more covalent character in RO•⋅⋅⋅•Cun radical complexes than in ROH⋅⋅⋅•Cun. Therefore, the interactions of Cun clusters with RO• radicals (antioxidant) are more pronounced than their interactions with ROH non-radicals (pro-oxidant). The GAMESS software package was utilized in this paper. The B3LYP and M06 functions with the 6-311 +  + G(d,p), and LANL2DZ/SDD basis sets was used to perform the important geometrical parameters of RO•⋅⋅⋅•Cun and ROH⋅⋅⋅•Cun, binding energy (Eb), and bond dissociation energy (BDE).

Unveiling of Indanone‐Benzimidazole Hybrids as Anti‐Alzheimer's Agents: Computational and Experimental Studies

AbstractThe growing concern of Alzheimer's disease underscores the urgent requirement for the development of novel therapeutic agents. In this study, a series of 15 hybrid molecules containing Indanone‐Benzimidazole heterocycles were designed utilizing the molecular hybridization approach. The synthesized molecules were characterized by spectroscopic techniques and their anti‐Alzheimer's behaviour were examined. Biological assessment demonstrated that compounds 14 and 15 exhibited significant reduction of “human” amyloid beta (Aβ) peptide aggregation, expressing on transgenic Caenorhabditis elegans (C. elegans) strain CL4176. These compounds were further evaluated for their AChE inhibitory effects in transgenic C. elegans strain CL2006 and found significant. Molecular docking investigations have elucidated the commendable affinity exhibited by the studied ligands towards the Aβ pentamer (PDB: 2BEG) and acetylcholinesterase (AChE) (PDB: 4EY7). Subsequent to these docking studies, molecular dynamics simulations were conducted, affirming the stability of both ligands in association with the Aβ pentamer and ACh. Additionally, Density functional theory (DFT) calculations were performed by using B3LYP energy level with the basis set 6–311 G (d, p) basis set to correlate with experimental results. Taken together, all these findings evidenced the experimental results and this study sheds light on the anti‐Alzheimer's potential of Indanone‐Benzimidazole hybrids.

COMPUTER SIMULATION OF THE STRUCTURE OF SOME AZO-DERIVATIVES OF β-DIKETONES BY THE METHODS OF QUANTUM CHEMISTRY

The electronic and spatial structures of newly synthesized derivatives of β-diketones were studied based on the results of quantum chemical calculations. The properties of β-diketones with substituted phenyldiazonium chloride, namely 8 tautomers aryl derivatives of β-diketones-(E)-3-(2-(1-(dimethylamino)-1,3-dioxobutan-2-ylidene)hydrazinyl)-2-hydroxy-5-nitrobenzene sulfonic acid (H3L1) have been studied using the PM3 semi-empirical quantum chemistry method and the density functional theory (DFT) method with the B3LYP hybrid functional and 6-31+G(d,p) basis set. Energy and electronic characteristics of 8 tautomers are investigated. The effect of intramolecular hydrogen bonding on the structure of the investigated compounds has been studied. The formation of hydrogen bonds was confirmed by Natural Bond Orbital (NBO) analysis. Theoretical studies using the PM3 and DFT methods confirm the practical conclusions about the superiority of the hydrazone form in real samples.

Systematic analysis of electronic barrier heights and widths for concerted proton transfer in cyclic hydrogen bonded clusters: (HF)n, (HCl)n and (H2O)n where n = 3, 4, 5.

The MP2 and CCSD(T) methods are paired with correlation consistent basis sets as large as aug-cc-pVQZ to optimize the structures of the cyclic minima for (HF)n, (HCl)n and (H2O)n where n = 3-5, as well as the corresponding transition states (TSs) for concerted proton transfer (CPT). MP2 and CCSD(T) harmonic vibrational frequencies confirm the nature of each minimum and TS. Both conventional and explicitly correlated CCSD(T) computations are employed to assess the electronic dissociation energies and barrier heights for CPT near the complete basis (CBS) limit for all 9 clusters. Results for (HF)n are consistent with prior studies identifying Cnh and Dnh point group symmetry for the minima and TSs, respectively. Our computations also confirm that CPT proceeds through Cs TS structures for the C1 minima of (H2O)3 and (H2O)5, whereas the process goes through a TS with D2d symmetry for the S4 global minimum of (H2O)4. This work corroborates earlier findings that the minima for (HCl)3, (HCl)4 and (HCl)5 have C3h, S4 and C1 point group symmetry, respectively, and that the Cnh structures are not minima for n = 4 and 5. Moreover, our computations show the TSs for CPT in (HCl)3, (HCl)4 and (HCl)5 have D3h, D2d, and C2 point group symmetry, respectively. At the CCSD(T) CBS limit, (HF)4 and (HF)5 have the smallest electronic barrier heights for CPT (≈15 kcal mol-1 for both), followed by the HF trimer (≈21 kcal mol-1). The barriers are appreciably higher for the other clusters (around 27 kcal mol-1 for (H2O)4 and (HCl)3; roughly 30 kcal mol-1 for (H2O)3, (H2O)5 and (HCl)4; up to 38 kcal mol-1 for (HCl)5). At the CBS limit, MP2 significantly underestimates the CCSD(T) barrier heights (e.g., by ca. 2, 4 and 7 kcal mol-1 for the pentamers of HF, H2O and HCl, respectively), whereas CCSD overestimates these barriers by roughly the same magnitude. Scaling the barrier heights and dissociation energies by the number of fragments in the cluster reveals strong linear relationships between the two quantities and with the magnitudes of the imaginary vibrational frequency for the TSs.

Structural Study of Nematogenic Compound 5OS5

The S-(4-pentylphenyl) 4-(pentyloxy)benzothioate, forming the nematic phase, is investigated by X-ray diffraction in temperatures between 263 K and 365 K, with the support of differential scanning calorimetry and polarizing optical microscopy. The microscopic observations show changes within the solid state, while X-ray diffraction does not indicate any transitions between the crystal phases. The Rietveld refinement shows that the crystal phase formed from the melt is the same monoclinic crystal phase with the P21/c space group as reported for a single crystal grown from an ethanol solution. The temperature dependence of the unit cell parameters in the 263–335 K range is determined and the coefficients of thermal expansion are obtained. The unit cell expands on heating along the longer ac-diagonal and b-axis while, along the shorter ac-diagonal, a very small shrinkage occurs. The diffraction patterns of the liquid crystalline nematic phase indicate the formation of dimers via hydrogen bonding. Density functional theory calculations (def2TZVPP basis set, B3LYP-D3(BJ) correlation-exchange functional) are applied for geometry optimization of an isolated molecule and selected dimers.

An in-depth investigation of nonlinear optical properties of self-assembled borophene doped with P7Ba2NO3: a computational simulating study

Density functional theory was used to conduct a theoretical analysis of super salt doped on borophene. With the LanL2DZ basis set, which is appropriate for metal atoms, the B3LYP technique was used. Numerous analyses were used to characterize the structural properties, such as molecular geometry, frontier molecular orbital, non-covalent interaction, electron density difference map, molecular electrostatic potential, Density of States (DOS), UV–vis spectroscopy and infrared vibrational spectra analysis. The nonlinear optical characteristics were investigated through polarizability as well as hyperpolarizability calculations theoretically. The values were noticeably greater than those of borophene in all the above results. Compared to borophene, which has a hardness value of 0.905 eV, all the complexes exhibited small values of hardness, ranging from 0.41 eV to 0.795 eV. In addition, it was found that all the complexes had lower excitation energies as opposed to the greater excitation energy of borophene. Due to its lowest excitation energy (E), Boro@SS4 showed a striking increase in average polarizability ( αo = 847.13 au) in addition average first hyperpolarizability ( β0 = 540007.60 au) in comparison to borophene ( αo = 593.75 au and β0 = 383.76 au).

Kohn-Sham Density in a Slater Orbital Basis Set.

Finite, atom-centered Slater basis sets are used to determine approximate Kohn-Sham molecular orbitals. This is achieved by minimizing the kinetic energy plus the sum-squared difference between the Kohn-Sham density and the full configuration interaction density. As a result of the finite basis, a weight factor is introduced to balance the two minimization components. Results herein show that this can be done systematically, without sensitive dependence on the choice of scaling factor. In addition, the algorithm is applied to the LiH diatomic for fractional electron counts, where stretching the bond introduces significant reorganization of the electron density. The analysis will show the correct KS orbital structure and reveal the effects of correlation and electron locality on the KS solutions.

Exploring the potential of 2-arylbenzimidazole scaffolds as novel α-amylase inhibitors: QSAR, molecular docking, simulation and pharmacokinetic studies.

Previous studies have shown that 2-arylbenzimidazole derivatives have a strong anti-diabetic effect. To further explore this potential, we develop new analogues of the compound using ligand-based drug design and tested their inhibitory and binding properties through QSAR analyses, molecular docking, dynamic simulations and pharmacokinetic studies. By using quantitative structure activity relationship and ligand-based modification, a highly precise predictive model and design of potent compounds was developed from the derivatives of 2-arylbenzimidazoles. Molecular docking and simulation studies were then conducted to identify the optimal binding poses and pharmacokinetic profiles of the newly generated therapeutic drugs. DFT was employed to optimize the chemical structures of 2-arylbenzimidazole derivatives using B3LYP/6-31G* as the basis set. The model with the highest R2trng set, R2adj, Q2cv, and R2test sets (0.926, 0.912, 0.903, and 0.709 respectively) was chosen to predict the inhibitory activities of the derivatives. Five analogues designed using ligand-based strategy had higher activity than the hit molecule. Additionally, the designed molecules had more favorable MolDock scores than the hit molecule and acarbose and simulation studies confirm on their stability and binding affinities towards the protein. The ADME and druglikeness properties of the analogues indicated that they are safe to consume orally and have a high potential for total clearance. The results of this study showed that the suggested analogues could act as α-amylase inhibitors, which could be used as a basis for the creation of new drugs to treat type 2 diabetes mellitus.

Toward a Full Configurational Accuracy Calculation of an Arbitrary Molecule via Fragment Embedding and a Stochastic Solver.

We demonstrate the feasibility of using a stochastic solver, full configuration interaction quantum Monte Carlo with the initiator approximation (i-FCIQMC), to converge fragment embedding calculations, namely bootstrap embedding (BE). We first propose and test a general protocol for converging BE-i-FCIQMC calculations and then suggest how the quality of the calculation compares against that of deterministic BE-FCI using different numbers of walkers. We then demonstrate that BE-i-FCIQMC can perform as well as BE-FCI in the large walker limit and how different factors, including the size of the Hilbert space of the fragments, the number of walkers, and the nature of the chemical system, affect the achievable matching error. We finally perform BE-FCI calculations in realistic systems like benzene and cyclohexane using a double-ζ basis set. This work demonstrates the potential of performing FCI quality calculations in realistic systems using BE.

Quantum mechanical study of transition metal hydrides: Comparison of determined molecular properties with experimental data.

This study compares results of four relativistic pseudopotential basis sets, which differ mainly by their size: double-zeta introduced by Hay and Wadt from Los Alamos National Laboratory (LANL2DZ), triple-zeta based on Stuttgart energy-consistent scalar-relativistic pseudopotential (SDD3), its extension with 2fg polarization functions, and combination of Stuttgart pseudopotentials with quintuple-zeta cc-pV5Z base (SDD5). Hydrides of transition metals from Cr to Zn group are chosen as reference molecules. The coupled cluster method (CCSD(T)) is used for evaluation of selected molecular characteristics. Interatomic distances, dissociation energies, vibration modes, and anharmonicity constants are determined and compared with available experimental data. As expected, the accuracy of basis depends mainly on its size. However, only moderate modification of SDD3 basis set significantly improves its accuracy, which becomes comparable to the largest basis set. Nevertheless, the time consumption is significantly lower.

Cooperativity between Intermolecular Hydrogen and Carbon Bonds in ZY···CH3CN/CH3NC···HX Trimers (ZY = H2O, H2S, HF, HCl, HBr, NH3, and H2CO; HX = HF, HCl, and HBr).

Hydrogen-bonding and carbon-bonding interactions are widespread in nature. We studied the cooperativity between these interactions in 42 trimeric complexes ZY···CH3CN/CH3NC···HX, where ZY molecules are H2O, H2S, HF, HCl, HBr, NH3, and H2CO, and HX molecules are HF, HCl, and HBr. Acetonitrile (CH3CN) and isoacetonitrile (CH3NC) act as hydrogen bond acceptors as well as carbon bond donors in these trimers. Various theoretical methods, such as electronic structure calculations, quantum theory of atoms in molecule (QTAIM), natural bond orbital (NBO), and reduced density gradient analysis, are employed to study these trimers, and the results are compared with the corresponding ZY···CH3CN/CH3NC and CH3CN/CH3NC···HX dimers. Electronic structure calculations are performed at the second-order Mo̷ller-Plesset perturbation theory using the 6-311++G(2d,2p) basis set. We show that both the interactions act synergistically in these trimers leading to an increase in their bond strength as compared to the strength in the individual dimers. The cooperative energies for these trimers are in the range of 0.69 to 3.22 kJ/mol. It is seen that the carbon bonds benefit more from the cooperativity than the hydrogen bonds. The trends of cooperativity and correlations of interaction energies and cooperative energies with relevant QTAIM and NBO parameters are reported.

SERS-Based Sensor Using Subnanometric Copper-Silver Mixed Clusters Ag(8-n)Cun (n = 0-8) for Pyridine: A DFT Study.

Surface-enhanced Raman spectroscopy (SERS) is a powerful Raman technique that provides high selectivity and sensitivity in analyzing the intermolecular interaction of a target compound adsorbed on the surface of a noble nanomaterial, i.e., silver, gold, or copper. Although copper presents a better SERS enhancement than gold and silver, its oxidation in the air is much easier than that of gold and silver. A mixed material between these metals may potentially improve the SERS signal enhancement in this context. In this work, we evaluated the SERS spectra of pyridine (Py) adsorbed on the copper-silver mixed clusters Ag(8-n)Cun (n = 0-8) using density functional theory (DFT) at the PBE functional. The cc-pVDZ-PP basis set was chosen for Ag and Cu, while the cc-pVDZ basis set was used for C, N, and H atoms. Geometrical and electronic structures of the mixed clusters and the Py adsorption configuration on these clusters were computed. The calculated SERS spectra then revealed the influence of the Ag/Cu mixing ratio on the SERS enhancement. As a result, the substituted copper atoms on the silver cluster turned out to be favorable adsorption sites for Py. Interestingly, when the number of Cu atoms increased from n = 0 (pure Ag8 cluster) to n = 5 (Ag3Cu5 cluster), the ring stretching peak (1590 cm-1) of Py significantly increased from 20 to 120 au and then saturated around this value despite increasing the Cu atom number to 8 (pure Cu8 cluster). This observation was extended for other ligands such as pyrazine and 3H-pyrrole. TD-DFT was then employed to clarify the chemical enhancement mechanism. The results obtained hopefully provide helpful information for the design of analytical sensors with lower costs.

Potential-Energy Curves for the Ground and Several Electronic States of NdO and NdS.

Potential energy curves (PECs) were calculated for 21 and 18 electronic states of NdO and NdS molecules, respectively. In each case, static electron correlation effects were described by incomplete model space multiconfiguration self-consistent field wave functions based on an active space that included the most important valence orbitals. Dynamic electron correlation was included by the multireference second-order generalized Van Vleck perturbation theory method. Scalar-relativistic contributions were included by the effective core potential approach, using def2-TZVPP basis sets. Spin-dependent relativistic corrections were determined to be small and negligible for the Nd atom and so were not included in the calculations. The 21 and 18 electronic states of NdO and NdS were predicted to be in the excitation energy range of ∼3.2 and ∼2.7 eV, respectively. The ground electronic states of NdO and NdS were determined as 15H (6s4fσ4fϕ4fδ) and 15H (4fϕ4fπ4fπ6s), with spectroscopic constants: bond length Re = 1.780 and 2.325 Å, and harmonic frequency ωe = 891 and 538 cm-1, respectively.

Persistence of heterodimensional cycles

AbstractA heterodimensional cycle is an invariant set of a dynamical system consisting of two hyperbolic periodic orbits with different dimensions of their unstable manifolds and a pair of orbits that connect them. For systems which are at least $C^{2}$ C 2 , we show that bifurcations of a coindex-1 heterodimensional cycle within a generic 2-parameter family create robust heterodimensional dynamics, i.e., a pair of non-trivial hyperbolic basic sets with different numbers of positive Lyapunov exponents, such that the unstable manifold of each of the sets intersects the stable manifold of the second set and these intersections persist for an open set of parameter values. We also give a solution to the so-called local stabilization problem of coindex-1 heterodimensional cycles in any regularity class $r=2,\ldots ,\infty ,\omega $ r = 2 , … , ∞ , ω . The results are based on the observation that arithmetic properties of moduli of topological conjugacy of systems with heterodimensional cycles determine the emergence of Bonatti-Díaz blenders.

An Update in Computational Methods for Environmental Monitoring: Theoretical Evaluation of the Molecular and Electronic Structures of Natural Pigment-Metal Complexes.

Metals are beneficial to life, but the presence of these elements in excessive amounts can harm both organisms and the environment; therefore, detecting the presence of metals is essential. Currently, metal detection methods employ powerful instrumental techniques that require a lot of time and money. Hence, the development of efficient and effective metal indicators is essential. Several synthetic metal detectors have been made, but due to their risk of harm, the use of natural pigments is considered a potential alternative. Experiments are needed for their development, but they are expensive and time-consuming. This review explores various computational methods and approaches that can be used to investigate metal-pigment interactions because choosing the right methods and approaches will affect the reliability of the results. The results show that quantum mechanical methods (ab initio, density functional theory, and semiempirical approaches) and molecular dynamics simulations have been used. Among the available methods, the density functional theory approach with the B3LYP functional and the LANL2DZ ECP and basis set is the most promising combination due to its good accuracy and cost-effectiveness. Various experimental studies were also in good agreement with the results of computational methods. However, deeper analysis still needs to be carried out to find the best combination of functions and basis sets.

The molecular structure and spectroscopic properties of formaldoxime (CH2NOH)

Formaldoxime (CH2NOH) belongs to the possible interstellar molecules. Its isomerization, spectroscopic properties as well as the potential for pumped laser action has long received a lot of attention. Herein, the benchmark database of the spectroscopic constants and anharmonic force fields has been achieved for trans- and cis- formaldoxime. Evaluation is done by using the coupled-cluster theory [CCSD(T)] and density functional theory (B3LYP and B2PLYP), and different basis sets [cc-pVTZ, aug-cc-pVTZ, 6-311+G**, 6-311++G (3df,3pd)] are utilized. The calculated spectroscopic constants commendably reproduce previous experimental results. Besides, a series of vital anharmonic parameters such as vibration-rotation interaction constants, etc, has been provided, which is used for the in-depth study of high-resolution rovibronic spectrum of formaldoxime.

DFT/TDDFT calculations of geometry optimization, electronic structure and spectral properties of clevudine and telbivudine for treatment of chronic hepatitis B

Chronic hepatitis B remains a worldwide health concern. Presently, many drugs, such as Clevudine and Telbivudine, are recommended for the treatment of chronic hepatitis B disease. For this purpose, the quantum chemical analysis of ELUMO-HOMO (Egap), ionization potential (IP), electron affinity (EA), electronegativity (EN), chemical hardness (η), chemical potential (μ), chemical softness (S), electrophilicity index (ω), electron accepting capability (ω+), electron-donating capability (ω-), Nucleophilicity index (N), additional electronic charge (∆Nmax), Optical softness (σ0) and Dipole Moment, IR and UV–Vis spectra, molecular electrostatic potential (MEP) profile, Mulliken charge analysis, natural bond orbital (NBO) were examined in this study. The dipole moment of the compounds suggests their binding pose and predicted binding affinity. The electrophilic and nucleophilic regions were identified, and techniques such as NBO, UV–Vis, and IR were used to gain insights into the molecular structure, electronic transitions, and potential drug design for Hepatitis B treatment. Calculations for this study were carried out using the Gaussian 09 program package coupled with the DFT/TDDFT technique. The hybrid B3LYP functional method and the 6-311++G(d, p) basis set were used for the calculations.

Synthesis of bis-(benzhydryloxy) substituted axially silicon(IV) phthalocyanine: investigation of photophysical, photochemical, and computational electronic properties

Synthesis of axially disubstituted silicon(IV) phthalocyanine bearing benzhydryloxy groups obtained by reaction of SiPcCl2 with diphenylmethanol is reported. Characterization of the compound was performed by 1H and 13C NMR, UV–Vis, mass spectrometry, and FT-IR spectroscopy. Photophysical and photochemical properties were investigated. Fluorescence spectra measurements were performed in DMSO as solvent. A preferred chemical method was used to determine the amount of singlet oxygen production. Optimizations were calculated for the single-molecule Si-Pc with the 6–311 G (d, p) basis set at the B3LYP and B3PW91 levels of density functional theory (DFT). The charge transfer (or) charge delocalization between intramolecular donor–acceptor groups was determined by NBO analysis. Furthermore, molecular electrostatic potential, Fukui functions, electrophilic and nucleophilic character maps were calculated. The electronic structure and energy parameters of the investigated compound were determined to be ΔE calc = 2.19 eV by DFT calculation and ΔE opt = 1.84 by experimental UV spectrum.

Master equation modeling of blackbody infrared radiative dissociation (BIRD) of hydrated peroxycarbonate radical anions.

Molecular cluster ions, which are stored in an electromagnetic trap under ultra-high vacuum conditions, undergo blackbody infrared radiative dissociation (BIRD). This process can be simulated with master equation modeling (MEM), predicting temperature-dependent dissociation rate constants, which are very sensitive to the dissociation energy. We have recently introduced a multiple-well approach for master equation modeling, where several low-lying isomers are taken into account. Here, we experimentally measure the BIRD of CO4●-(H2O)1,2 and model the results with a slightly modified multiple-well MEM. In the experiment, we exclusively observe loss of water from CO4●-(H2O), while the BIRD of CO4●-(H2O)2 leads predominantly to loss of carbon dioxide, with water loss occurring to a lesser extent. The MEM of two competing reactions requires empirical scaling factors for infrared intensities and the sum of states of the loose transition states employed in the calculation of unimolecular rate constants so that the simulated branching ratio matches the experiment. The experimentally derived binding energies are ΔH0(CO4●--H2O) = 45 ± 3kJ/mol, ΔH0(CO4●-(H2O)-H2O) = 41 ± 3kJ/mol, and ΔH0(CO2-O2●-(H2O)2) = 37 ± 3kJ/mol. Quantum chemical calculations on the CCSD(T)/aug-cc-pVTZ//CCSD/aug-cc-pVDZ level, corrected for the basis set superposition error, yield binding energies that are 2-5kJ/mol higher than experiment, within error limits of both experiment and theory. The relative activation energies for the two competing loss channels are as well fully consistent with theory.

DFT studies on structure, electronics, bonding nature, NBO analysis, thermodynamic properties, molecular docking, and MM-GBSA evaluation of 4-methyl-3-[2-(4-nitrophenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-amido]benzoic acid: a potent inhibitor of Graves’ disease

AbstractA calculation analysis on the molecular structure and energy of 4-methyl-3-[2-(4-nitrophenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-amido]benzoic acid (COD30) is carried out with the 6-311G (d,p) basis set by the DFT/RB3LYP method as an anti-graves' disease treatment. The calculated FT-IR spectrum is strongly correlated with the vibrational spectra reported in the literature. To evaluate the entire electron density and organic reactive sites of COD30, molecular electrostatic potential (MEP) and frontier molecular orbitals (FMO) were analyzed. The density of states analysis is used to determine the orbital molecular contributions (DOS and PDOS). In comparison to methimazole (MMI) and propylthiouracil, COD30 showed more encouraging docking results, and it also offered golden binding contacts in addition to an improvement in docking energy (PTU). The outcomes of bioactivity prediction and MD simulation indicate that COD30 could be further developed into an inhibitor of Graves' disease.