Displaying publications 1 - 20 of 113 in total

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  1. Abbas A, Nazir H, Naseer MM, Bolte M, Hussain S, Hafeez N, et al.
    PMID: 24177882 DOI: 10.1016/j.saa.2013.10.023
    A series of new pyrazoline derivatives (1b-4c) bearing N-acyl arms and nine to twelve carbon long alkoxy side chains was synthesized and characterized on the basis of spectroscopic data and microanalysis. The nature of self-assembly to understand the interplay of alkoxy chain crystallization and various supramolecular interactions was investigated using single crystal X-ray diffraction studies. Interesting self-assembled supramolecular structures of 1b and 4c were observed in the crystal lattice owing to various CH⋯O, H⋯H, CH⋯π, lonepair⋯π and π⋯π interactions. Further, all the synthesized compounds (1b-4c) were screened for their in vitro antifungal and anti-inflammatory activities. Compounds 2b, 3b, 2c and 3c showed significant to moderate antifungal activity against Microsporum canis whereas most of the other compounds were found inactive against all the five tested fungal strains. Good anti-inflammatory activity was observed for compounds 1b with IC50 value 331 μM compared to 273 μM for Indomethacine, a standard reference drug. The bio-activity data demonstrates the relationship between lipophilicity, solubility and bioavailability.
  2. Abdollahi Y, Sairi NA, Said SB, Abouzari-lotf E, Zakaria A, Sabri MF, et al.
    PMID: 26119355 DOI: 10.1016/j.saa.2015.06.036
    It is believe that 80% industrial of carbon dioxide can be controlled by separation and storage technologies which use the blended ionic liquids absorber. Among the blended absorbers, the mixture of water, N-methyldiethanolamine (MDEA) and guanidinium trifluoromethane sulfonate (gua) has presented the superior stripping qualities. However, the blended solution has illustrated high viscosity that affects the cost of separation process. In this work, the blended fabrication was scheduled with is the process arranging, controlling and optimizing. Therefore, the blend's components and operating temperature were modeled and optimized as input effective variables to minimize its viscosity as the final output by using back-propagation artificial neural network (ANN). The modeling was carried out by four mathematical algorithms with individual experimental design to obtain the optimum topology using root mean squared error (RMSE), R-squared (R(2)) and absolute average deviation (AAD). As a result, the final model (QP-4-8-1) with minimum RMSE and AAD as well as the highest R(2) was selected to navigate the fabrication of the blended solution. Therefore, the model was applied to obtain the optimum initial level of the input variables which were included temperature 303-323 K, x[gua], 0-0.033, x[MDAE], 0.3-0.4, and x[H2O], 0.7-1.0. Moreover, the model has obtained the relative importance ordered of the variables which included x[gua]>temperature>x[MDEA]>x[H2O]. Therefore, none of the variables was negligible in the fabrication. Furthermore, the model predicted the optimum points of the variables to minimize the viscosity which was validated by further experiments. The validated results confirmed the model schedulability. Accordingly, ANN succeeds to model the initial components of the blended solutions as absorber of CO2 capture in separation technologies that is able to industries scale up.
  3. Abosadiya HM, Anouar el H, Hasbullah SA, Yamin BM
    PMID: 25748989 DOI: 10.1016/j.saa.2015.01.092
    A new isomers of thiourea derivatives, namely N-(4-chlorobutanoyl)-N'-(2-methylphenyl)-thiourea (1a), N-(4-chlorobutanoyl)-N'-(3-methylphenyl)thiourea (1b) and N-(4-chlorobutanoyl)-N'-(4-methylphenyl)thiourea (1c) have been synthesized by refluxing mixture of equimolar amounts of 4-chlorobutanoylisothiocyanate with 2, 3 or 4-toluidine, respectively. The three isomers were characterized by spectroscopic (UV/vis, FT-IR and NMR) and X-ray crystallography techniques. To investigate the isomerization effect on spectroscopic data, DFT and TD-DFT calculations have been carried out using five hybrid functionals (B3LYP, B3P86, CAM-B3LYP, M06-2X and PBE0) to predict UV/vis absorption bands (n→π∗ and π→π∗), (1)H and (13)C NMR chemical shifts, FT-IR vibration modes and X-ray parameters (bonds, bond angles and torsion angles) for 1a, 1b and 1c isomers. The results showed that the isomerization effect is significant on λ(MAX) absorption bands, while for IR and NMR the effect is negligible. In accordance with previous studies, B3LYP, B3P86 and PBE0 gave the most reliable to predict the excitation energies of thiourea derivatives.
  4. Abubakar M, Mohamed SB, Abd Halim AA, Tayyab S
    PMID: 36868020 DOI: 10.1016/j.saa.2023.122543
    This study explores the plausible molecular interaction between a potent hepatitis C virus inhibitor, PSI-6206 (PSI), and human serum albumin (HSA), a primary transporter in blood plasma. Results obtained from both computational viz. molecular docking and molecular dynamics (MD) simulation and wet lab techniques such as UV absorption, fluorescence, circular dichroism (CD), and atomic force microscopy (AFM) complemented each other. While docking results identified PSI binding to subdomain IIA (Site I) of HSA by forming six hydrogen bonds, MD simulations signified the complex stability throughout the 50,000 ps. A consistent cutback in the Stern-Volmer quenching constant (Ksv) along with rising temperatures supported the static mode of fluorescence quenching in response to PSI addition and implied the development of the PSI-HSA complex. This discovery was backed by the alteration of the HSA UV absorption spectrum, a larger value (>1010 M-1.s-1) of the bimolecular quenching rate constant (kq) and the AFM-guided swelling of the HSA molecule, in the presence of PSI. Moreover, the fluorescence titration results revealed a modest binding affinity (4.27-6.25×103 M-1) in the PSI-HSA system, involving hydrogen bonds, van der Waals and hydrophobic interactions, as inferred from ΔS = + 22.77 J mol-1 K-1 and ΔH = - 11.02 KJ mol-1values. CD and 3D fluorescence spectra reminded significant adjustment in the 2° and 3° structures and modification in the Tyr/Trp microenvironment of the protein in the PSI-bound state. The results obtained from drug competing experiments also advocated the binding location of PSI in HSA as Site I.
  5. Aghaei M, Ramezanitaghartapeh M, Javan M, Hoseininezhad-Namin MS, Mirzaei H, Rad AS, et al.
    PMID: 33049473 DOI: 10.1016/j.saa.2020.119023
    The adsorption behavior of the amino acid, glycine (Gly), via the carboxyl, hydroxyl, and amino groups onto the surfaces of Al12N12 and Al16N16 fullerene-like cages were computationally evaluated by the combination of density functional theory (DFT) and molecular docking studies. It was found that Gly can chemically bond with the Al12N12 and Al16N16 fullerene-like cages as its amino group being more favorable to interact with the aluminum atoms of the adsorbents compared to carboxyl and hydroxyl groups. Oxygen and carbon doping were reported to reduce steric hindrance for Glycine interaction at Al site of Al12ON11/Gly and Al12CN11/Gly complexes. Interaction was further enhanced by oxygen doping due to its greater electron withdrawing effect. Herein, the Al12ON11/Gly complex where two carbonyl groups of Gly are bonded to the aluminum atoms of the Al12N12 fullerene-like cage is the most stable interaction configuration showing ∆adsH and ∆adsG values of -81.74 kcal/mol and -66.21 kcal/mol, respectively. Computational studies also revealed the frequency shifts that occurred due to the interaction process. Molecular docking analysis revealed that the Al12N12/Gly (-11.7 kcal/mol) and the Al12ON11/Gly (-9.2 kcal/mol) complexes have a good binding affinity with protein tumor necrosis factor alpha (TNF-α). TNF-α was implicated as a key cytokine in various diseases, and it has been a validated therapeutic target for the treatment of rheumatoid arthritis. These results suggest that the Al12N12/Gly complex in comparison with the Al16N16/Gly, Al12ON11/Gly, and the Al12CN11/Gly complexes could be efficient inhibitors of TNF-α.
  6. Aissaoui T, AlNashef IM, Hayyan M, Hashim MA
    PMID: 25985123 DOI: 10.1016/j.saa.2015.05.001
    Deep eutectic solvents (DESs) are novel solvent media that are currently under investigation as an alternative to ionic liquids and conventional solvents. The physical properties of DESs as well as their mild environmental footprint and potentially critical industrial application necessitate understanding the interaction of functional groups on both the salt and hydrogen bond donor (HBD). In this study, four DESs were prepared by mixing triethylenglycol, diethylenglycol, ethylenglycol, and glycerol as HBDs with methyltriphenylphosphonium bromide as a salt at a molar ratio of 1:4. Fourier transform infrared spectroscopy was conducted to highlight the chemical structure and mechanism of the combination of the four DESs. New spectra illustrating the combination of the functional groups of the HBDs and salt were observed and interpreted. This study is the first to investigate the properties of neoteric phosphonium-based DESs.
  7. Al-Alwani MA, Mohamad AB, Kadhum AA, Ludin NA
    PMID: 25483560 DOI: 10.1016/j.saa.2014.11.018
    Nine solvents, namely, n-hexane, ethanol, acetonitrile, chloroform, ethyl-ether, ethyl-acetate, petroleum ether, n-butyl alcohol, and methanol were used to extract natural dyes from Cordyline fruticosa, Pandannus amaryllifolius and Hylocereus polyrhizus. To improve the adsorption of dyes onto the TiO2 particles, betalain and chlorophyll dyes were mixed with methanol or ethanol and water at various ratios. The adsorption of the dyes mixed with titanium dioxide (TiO2) was also observed. The highest adsorption of the C.fruticosa dye mixed with TiO2 was achieved at ratio 3:1 of methanol: water. The highest adsorption of P.amaryllifolius dye mixed with TiO2 was observed at 2:1 of ethanol: water. H.polyrhizus dye extracted by water and mixed with TiO2 demonstrated the highest adsorption among the solvents. All extracted dye was adsorbed onto the surface of TiO2 based on Fourier Transform Infrared Spectroscopy (FTIR) analysis. The inhibition of crystallinity of TiO2 was likewise investigated by X-ray analysis. The morphological properties and composition of dyes were analyzed via SEM and EDX.
  8. Al-Alwani MAM, Ludin NA, Mohamad AB, Kadhum AAH, Sopian K
    PMID: 28213142 DOI: 10.1016/j.saa.2017.02.026
    Current study employs mixture of chlorophyll-anthocyanin dye extracted from leaves of Cordyline fruticosa as new sensitizers for dye-sensitized solar cell (DSSCs), as well as betalains dye obtained from fruit of Hylocereus polyrhizus. Among ten pigments solvents, the ethanol and methanol extracts revealed higher absorption spectra of pigments extracted from C. fruticosa and H. polyrhizus respectively. A major effect of temperature increase was studied to increase the extraction yield. The results indicated that extraction temperature between 70 and 80°C exhibited a high dye concentration of each plant than other temperatures. The optimal temperature was around 80°C and there was a sharp decrease of dye concentration at temperatures higher than this temperature. According to experimental results, the conversion efficiency of DSSC fabricated by mixture of chlorophyll and anthocyanin dyes from C. fruticosa leaves is 0.5% with short-circuit current (Isc) of 1.3mA/cm-2, open-circuit voltage (Voc) of 0.62V and fill factor (FF) of 60.16%. The higher photoelectric conversion efficiency of the DSSC prepared from the extract of H. polyrhizus was 0.16%, with Voc of 0.5V, Isc of 0.4mA/cm-2 and FF of 79.16%. The DSSC based betalain dye extracted from fruit of H. polyrhizus shows higher maximum IPCE of 44% than that of the DSSCs sensitized with mixed chlorophyll-anthocyanin dye from C. fruticosa (42%).
  9. Al-Alwani MAM, Ludin NA, Mohamad AB, Kadhum AAH, Mukhlus A
    Spectrochim Acta A Mol Biomol Spectrosc, 2018 Mar 05;192:487-498.
    PMID: 29133132 DOI: 10.1016/j.saa.2017.11.018
    The natural dyes anthocyanin and chlorophyll were extracted from Musa acuminata bracts and Alternanthera dentata leaves, respectively. The dyes were then applied as sensitizers in TiO2-based dye-sensitized solar cells (DSSCs). The ethanol extracts of the dyes had maximum absorbance. High dye yields were obtained under extraction temperatures of 70 to 80°C, and the optimal extraction temperature was approximately 80°C. Moreover, dye concentration sharply decreased under extraction temperatures that exceeded 80°C. High dye concentrations were obtained using acidic extraction solutions, particularly those with a pH value of 4. The DSSC fabricated with anthocyanin from M. acuminata bracts had a conversion efficiency of 0.31%, short-circuit current (Isc) of 0.9mA/cm2, open-circuit voltage (Voc) of 0.58V, and fill factor (FF) of 62.22%. The DSSC sensitized with chlorophyll from A. dentata leaves had a conversion efficiency of 0.13%, Isc of 0.4mA/cm-2,Voc of 0.54V, and FF of 67.5%. The DSSC sensitized with anthocyanin from M. acuminata bracts had a maximum incident photon-to-current conversion efficiency of 42%, which was higher than that of the DSSC sensitized with chlorophyll from A. dentata leaves (23%). Anthocyanin from M. acuminata bracts exhibited the best photosensitization effects.
  10. Ali AQ, Teoh SG, Salhin A, Eltayeb NE, Khadeer Ahamed MB, Abdul Majid AM
    PMID: 24607427 DOI: 10.1016/j.saa.2014.01.086
    New derivatives of thiosemicarbazone Schiff base with isatin moiety were synthesized L1-L6. The structures of these compounds were characterized based on the spectroscopic techniques. Compound L6 was further characterized by XRD single crystal. The interaction of these compounds with calf thymus (CT-DNA) exhibited high intrinsic binding constant (k(b)=5.03-33.00×10(5) M(-1)) for L1-L3 and L5 and (6.14-9.47×10(4) M(-1)) for L4 and L6 which reflect intercalative activity of these compounds toward CT-DNA. This result was also confirmed by the viscosity data. The electrophoresis studies reveal the higher cleavage activity of L1-L3 than L4-L6. The in vitro anti-proliferative activity of these compounds against human colon cancer cell line (HCT 116) revealed that the synthesized compounds (L3, L6 and L2) exhibited good anticancer potency.
  11. Anouar el H, Weber JF
    PMID: 23880409 DOI: 10.1016/j.saa.2013.06.114
    Natural styrylpyrones isolated from fungi are known for various biological activities including antioxidant activity by scavenging free radicals. UV/vis spectra play an important role in elucidating chemical structures of these compounds via identification of chromophore units. With the aim of predicting the UV/vis spectra of a series of natural styrylpyrones, we tested TD-DFT, CIS and ZINDO methods in gas and in PCM solvent. The results showed that the individual or combined B3P86 and B3LYP hybrid functionals are suitable to predict the maximum wavelength absorption bands (λmax) for styrylpyrones. The structure property relationship (SPR) study emphasized the role of (i) structural parameters (e.g., hydrogen bond and the length of conjugated double bonds) and (ii) electronic descriptors (e.g., ionization potential, electronic affinity, hardness and electrophilicity) in bathochromic and hypsochromic shifts of maximum wavelength absorption bands (λmax) of styrylpyrone derivatives.
  12. Anwar A, Minhaz A, Hussain SS, Anwar A, Simjee SU, Ishaq M, et al.
    Spectrochim Acta A Mol Biomol Spectrosc, 2019 Jan 05;206:135-140.
    PMID: 30096697 DOI: 10.1016/j.saa.2018.07.099
    Gold nanoparticles (AuNPs) stabilized by new cationic 1‑(3‑(acetylthio)propyl)pyrazin‑1‑ium ligand (PPTA) were synthesized. AuNPs stabilized by PPTA (PPTA-AuNPs) were found to be spherical and polydispersed with the average size of 60 nm. Human neuroblastoma (SHSY-5Y) cells permeability of PPTA-AuNPs was found to be a key feature to study the intracellular quenching of Fe(III) proliferative activity. In vitro MTT assay revealed non-cytotoxicity of PPTA and PPTA-AuNPs at 100 μM concentration, while treatment of 100 μM of Fe(III) with SHSY-5Y cells resulted into higher cells viability. Contrary, a mixture of 1:1 Fe(III) with PPTA-AuNPs showed no change in the viability of cells at same concentration which suggests the intracellular complexation and recognition of Fe(III) by PPTA-AuNPs. AFM morphological analysis of SHSY-5Y cells also supported the MTT assay results, and it is safe to conclude that PPTA-AuNPs can be used as Fe(III) probes in living cells. In addition, Fe(III) caused a significant decrease in the absorbance of surface plasmon resonance (SPR) band of PPTA-AuNPs in a wide range of concentration and pH, with limit of detection 4.3 μM. Moreover, the specific response of PPTA-AuNPs towards Fe(III) was unaffected by the interference of other metals and components of real samples of tap water.
  13. Arifin K, Daud WR, Kassim MB
    PMID: 24508875 DOI: 10.1016/j.saa.2013.12.107
    Bis(dithiolene) tungsten carbonyl complex, W(S2C2Ph2)2(CO)2 was successfully synthesized and the structure, frontier molecular orbital and optical properties of the complex were investigated theoretically using density functional theory calculations. The investigation started with a molecular structure construction, followed by an optimization of the structural geometry using generalized-gradient approximation (GGA) in a double numeric plus polarization (DNP) basis set at three different functional calculation approaches. Vibrational frequency analysis was used to confirm the optimized geometry of two possible conformations of [W(S2C2Ph2)2(CO)2], which showed distorted octahedral geometry. Electronic structure and optical characterization were done on the ground states. Metal to ligand and ligand to metal charge transfer were dominant in this system.
  14. Arifin K, Minggu LJ, Daud WR, Yamin BM, Daik R, Kassim MB
    PMID: 24184623 DOI: 10.1016/j.saa.2013.09.069
    A new homoleptic dithiolene tungsten complex, tris-{1,2-bis(3,5-dimethoxyphenyl)-1,2-ethylenodithiolene-S,S'}tungsten, was successfully synthesized via a reaction of the thiophosphate ester and sodium tungstate. The thiophosphate ester was prepared from 3,5-dimethoxybenzaldehyde via benzoin condensation to produce the intermediate 1,2-bis-(3,5-dimethoxyphenyl)-2-hydroxy-ethanone compound, followed by a reaction of the intermediate with phosphorus pentasulfide. FTIR, UV-Vis spectroscopy, 1H NMR and 13C NMR and elemental analysis confirmed the product as tris{1,2-bis-(3,5-dimethoxyphenyl)-1,2-ethylenodithiolene-S,S'}tungsten with the molecular formula of C54H54O12S6W. Crystals of the product adopted a monoclinic system with space group of P2(1)/n, where a=12.756(2) Å, b=21.560(3) Å, c=24.980(4) Å and β=103.998(3)°. Three thioester ligands were attached to the tungsten as bidentate chelates to form a distorted octahedral geometry. Density functional theory calculations were performed to investigate the molecular properties in a generalized-gradient approximation framework system using Perdew-Burke-Ernzerhof functions and a double numeric plus polarization basis set. The HOMO was concentrated on the phenyl ligands, while the LUMO was found along the W(S2C2)3 rings. The theoretical optical properties showed a slight blue shift in several low dielectric solvents. The solvatochromism effect was insignificant for high polar solvents.
  15. Arunagiri C, Subashini A, Saranya M, Thomas Muthiah P, Thanigaimani K, Abdul Razak I
    PMID: 25084236 DOI: 10.1016/j.saa.2014.07.016
    The molecular structure of a new Schiff base, 2-[4-hydroxy benzylidene]-amino naphthalene (HBAN) has been examined by HF and B3LYP/6-311++G(d,p) calculations. The X-ray structure was determined in order to establish the conformation of the molecule. The compound, C17H13NO, crystallizes in the orthorhombic, P212121 space group with the cell dimension, a=6.2867(2), b=10.2108(3), c=19.2950(6) Å, α=β=γ=90° and z=4. The asymmetric unit contains a molecule of a Schiff base. A strong intermolecular O-H⋯N and a weak C-H⋯O hydrogen bonds stabilized the crystal structure. The vibrational spectra of HBAN have been calculated using density functional theoretical computation and compared with the experimental. The study is extended to the HOMO-LUMO analysis to calculate the energy gap (Δ), Ionization potential (I), Electron Affinity (A), Global Hardness (η), Chemical Potential (μ) and Global Electrophilicity (w). The calculated HOMO and LUMO energy reveals that the charge transfer occurs within the molecule.
  16. Bakar KA, Feroz SR
    PMID: 31302564 DOI: 10.1016/j.saa.2019.117337
    The past decade has seen an increase in the number of research papers on ligand binding to proteins based on fluorescence spectroscopy. In most cases, determination of the binding affinity is made by analyzing the quenching of protein fluorescence induced by the ligand. However, many such articles, even those published in reputed journals, suffer from several mistakes with regard to analysis of fluorescence quenching data. Using the binding of phenylbutazone to human serum albumin as a model, we consider some of these mistakes and show how they affect the values of the association constant. In particular, the failure to correct for the inner filter effect and the use of unsuitable equations are discussed. Ligand binding data presented in these articles should be treated with caution, especially in the absence of data from complementary techniques.
  17. Barakat A, Al-Najjar HJ, Al-Majid AM, Soliman SM, Mabkhot YN, Shaik MR, et al.
    PMID: 25827772 DOI: 10.1016/j.saa.2015.03.016
    The synthesis and spectral characterization of the 5-(2,6-dichlorobenzylidene)pyrimidine-2,4,6(1H,3H,5H)-trione;3 was reported. The solid state molecular structure of 3 was studied using X-ray crystallography. The relative stabilities of the seven possible isomers of 3 were calculated by DFT/B3LYP method using 6-311 G(d,p) basis set. The calculated total energies and thermodynamic parameters were used to predict the relative stabilities of these isomers. The effect of solvent polarity on the relative stability of these isomers was studied at the same level of theory using PCM. It was found that the keto form, (T0), is the most stable isomer both in the gaseous state and solution. In solution, the calculated total energies of all isomers are decreased indicating that all isomers are stabilized by the solvent effect. The vibrational spectra of the most stable isomer, 3(T0) are calculated using the same level of theory and the results are compared with the experimentally measured FTIR spectra. Good correlation was obtained between the experimental and calculated vibrational frequencies (R(2)=0.9992). The electronic spectra of 3(T0) in gas phase as well as in solutions were calculated using the TD-DFT method. All the predicted electronic transitions showed very little spectral shifts and increase in the intensity of absorption due to solvent effect. Also the (1)H- and (13)C-NMR chemical shifts of the stable isomer were calculated and the results were correlated with the experimental data. Good correlations between the experimental and calculated chemical shifts were obtained.
  18. Basri KN, Hussain MN, Bakar J, Sharif Z, Khir MFA, Zoolfakar AS
    Spectrochim Acta A Mol Biomol Spectrosc, 2017 Feb 15;173:335-342.
    PMID: 27685001 DOI: 10.1016/j.saa.2016.09.028
    Short wave near infrared spectroscopy (NIR) method was used to detect the presence of lard adulteration in palm oil. MicroNIR was set up in two different scan modes to study the effect of path length to the performance of spectral measurement. Pure and adulterated palm oil sample were classified using soft independent modeling class analogy (SIMCA) algorithm with model accuracy more than 0.95 reported for both transflectance and transmission modes. Additionally, by employing partial least square (PLS) regression, the coefficient of determination (R2) of transflectance and transmission were 0.9987 and 0.9994 with root mean square error of calibration (RMSEC) of 0.5931 and 0.6703 respectively. In order to remove the uninformative variables, variable selection using cumulative adaptive reweighted sampling (CARS) has been performed. The result of R2 and RMSEC after variable selection for transflectance and transmission were improved significantly. Based on the result of classification and quantification analysis, the transmission mode has yield better prediction model compared to the transflectance mode to distinguish the pure and adulterated palm oil.
  19. Basri KN, Yazid F, Megat Abdul Wahab R, Mohd Zain MN, Md Yusof Z, Zoolfakar AS
    PMID: 34634732 DOI: 10.1016/j.saa.2021.120464
    Caries is one of the non-communicable diseases that has a high prevalence trend. The current methods used to detect caries require sophisticated laboratory equipment, professional inspection, and expensive equipment such as X-ray imaging device. A non-invasive and economical method is required to substitute the conventional methods for the detection of caries. UV absorption spectroscopy coupled with chemometrics analysis has emerged as a good potential candidate for such an application. Data preprocessing methods such as mean centre, autoscale and Savitzky-Golay smoothing were implemented to enhance the signal-to-noise ratio of spectra data. Various classification algorithms namely K-nearest neighbours (KNN), logistic regression (LR) and linear discriminant analysis (LDA) were implemented to classify the severity of dental caries into International Caries Detection and Assessment System (ICDAS) scores. The performance of the prediction model was measured and comparatively analysed based on the accuracy, precision, sensitivity, and specificity. The LDA algorithm combined with the Savitzky-Golay preprocessing method had shown the best result with respect to the validation data accuracy, precision, sensitivity and specificity, where each had values of 0.90, 1.00, 0.86 and 1.00 respectively. The area under the curve of the ROC plot computed for the LDA algorithm was 0.95, which indicated that the prediction algorithm was capable of differentiating normal and caries teeth excellently.
  20. Basri KN, Yazid F, Mohd Zain MN, Md Yusof Z, Abdul Rani R, Zoolfakar AS
    PMID: 38394882 DOI: 10.1016/j.saa.2024.124063
    Dental caries has high prevalence among kids and adults thus it has become one of the global health concerns. The current modern dentistry focused on the preventives measures to reduce the number of dental caries cases. The employment of machine learning coupled with UV spectroscopy plays a crucial role to detect the early stage of caries. Artificial neural network with hyperparameter tuning was employed to train spectral data for the classification based on the International Caries Detection and Assesment System (ICDAS). Spectra preprocessing namely mean center (MC), autoscale (AS) and Savitzky Golay smoothing (SG) were applied on the data for spectra correction. The best performance of ANN model obtained has accuracy of 0.85 with precision of 1.00. Convolutional neural network (CNN) combined with Savitzky Golay smoothing performed on the spectral data has accuracy, precision, sensitivity and specificity for validation data of 1.00 respectively. The result obtained shows that the application of ANN and CNN capable to produce robust model to be used as an early screening of dental caries.
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