Nanosized quantum dots-wrapped metallic particles ensembles integrated into filter disc-based analytical device for garlic evaluation. Application to monitor fake pickled garlic in balsamic vinegar.

Herein, an affordable and simple analytical device is presented to portable identify of garlic in 30 min; the evaluation needs no pre-treatment of sample. The analytical device fabrication was did employing a headspace-based nanosensor array using of inexpensive materials as commercial filter discs, quantum dots (QDs), and metallic nanoparticles (MNPs). The nanoarray is fabricated by the accumulation QDs on MNPs surface, that results in the production of ensembles of QDs/MNPs.

Electrochemical-based remote biomarker monitoring: Toward Internet of Wearable Things in telemedicine.

Internet of Wearable Things (IoWT) will be a major breakthrough for remote medical monitoring. In this scenario, wearable biomarker sensors have been developing not only to diagnose point-of-care (POC) of diseases, but also to continuously manage them. On-body tracking of biomarkers in biofluids is regarded as a proper substitution of conventional biomarker sensors for dynamic sampling and analyzing due to their high sensitivity, conformability, and affordability, creating ever-rising the market demand for them.

Optimization of Frizzled-8 Receptor Inhibition Activity of Carbamazepine: Designing New Anti-Cancer Agent.

Background: Frizzled-8 (FZD8) receptor is a therapeutic target for cancer treatment and recent research has shown that carbamazepine (CBZ) can inhibit this receptor.

Objective: In this work, it has been tried to optimize CBZ to enhance its binding capacity to the N6W binding site of FZD8 by using structure-based drug design methods.

Methods: CBZ and its 83 derivatives were docked to the N6W binding site of FZD8.

QSAR analysis on a large and diverse set of potent phosphoinositide 3-kinase gamma (PI3Kγ) inhibitors using MLR and ANN methods.

Phosphorylation of PI3Kγ as a member of lipid kinases-enzymes, plays a crucial role in regulating immune cells through the generation of intracellular signals. Deregulation of this pathway is involved in several tumors. In this research, diverse sets of potent and selective isoform-specific PI3Kγ inhibitors whose drug-likeness was confirmed based on Lipinski's rule of five were used in the modeling process.

Fully united, easy, and economical sensor array for newborn babies' amino acids monitoring: Identification of amino acids in healthy and unhealthy with PKU newborn babies.

Amino acid (AA) disorders are the main class of inborn errors of metabolism with diverse medical presentations. This paper was aimed to provide a novel and efficient sensor array for the quantification and differentiation of AAs using different pH buffer solutions as sensor elements (SEs) and nanocurcumin (NC) in the role of a marker in biofluids of newborn babies. Amino and carboxyl groups along with the side chain of different AAs in different pH buffer solutions are protonated or deprotonated.

Highly specific fingerprinting of alkaline earth metal ions by a tunable plasmonic nanosensor array based on nanoaggregation of metallochromic dyes-AuNPs.

Metal ions, specifically alkaline earth metal ions (AEMIs; Mg, Ca, Sr, and Ba), have essential roles in industrial processes, medical testing, and environmental evaluation; therefore, developing sensitive detection methods capable of their contents is highly required. To this aim, we have designed an absorbance nanosensor array using three metallochromic dyes decorated on AuNPs and have monitored variations in AuNP plasmonic profiles upon the addition of AEMIs in different buffer and pH solutions. The array is designed in a tunable size of 2 × 3 × 1(2/3); as the type buffer and pH of solution are fixed, the number of dyes can be changed in three individual modes, three binary modes, and a ternary mode, respectively.

Study of interaction of metal ions with methylthymol blue by chemometrics and quantum chemical calculations.

In this study, we determine the acidity constants of methylthymol blue (MTB) and association constants of its complexes with the Zn, Cu, and Fe metal ions (MIs), through theoretical and experimental means. The complexes were characterized using UV-Visible absorption spectroscopy combined with soft/hard chemometrics methods and quantum chemical calculations. Quantum chemical calculations revealed that electronic transitions in the UV-Visible spectra of MTB have mixed n → π* and π → π* characters.

A 3×3 visible-light cross-reactive sensor array based on the nanoaggregation of curcumin in different pH and buffers for the multivariate identification and quantification of metal ions.

Here, a facilely constructed 3 × 3 visible-light cross reactive sensor array based on nanoaggregation of curcumin (Cur) is proposed for the identification and quantification of metal ions (MIs). Synthesis of nanocurcumin (NCur) was characterized by UV-Vis spectrophotometry, transmission electron microscopy (TEM) and Fourier transform infrared (FT-IR). The average particle size was estimated about 5.

Phytochemicals toward Green (Bio)sensing.

Because of numerous inherent and unique characteristics of phytochemicals as bioactive compounds derived from plants, they have been widely used as one of the most interesting nature-based compounds in a myriad of fields. Moreover, a wide variety of phytochemicals offer a plethora of fascinating optical and electrochemical features that pave the way toward their development as optical and electrochemical (bio)sensors for clinical/health diagnostics, environmental monitoring, food quality control, and bioimaging. In the current review, we highlight how phytochemicals have been tailored and used for a wide variety of optical and electrochemical (bio)sensing and bioimaging applications, after classifying and introducing them according to their chemical structures.

Facile Approach to Fabricate a Chemical Sensor Array Based on Nanocurcumin-Metal Ions Aggregates: Detection and Identification of DNA Nucleobases.

Here, a three-channel absorbance sensor array based on the nanocurcumin-metal ion (NCur-MI) aggregates is designed for the detection and identification of deoxyribonucleic acid nucleobases (DNA NBs) for the first time. For this purpose, the binding affinities of some of MIs (i.e.

Simultaneous optical detection of human serum albumin and transferrin in body fluids.

A nanocurcumin (NCur)-VO ensemble-based optical nanoprobe is proposed for monitoring of human serum albumin (HSA) and transferrin (TF) in biofluids of serum and urine. The determination strategy of HSA and TF is based on the decrease of the absorbance/color intensity of NCur in the presence of VO due to the formation of NCur-VO ensemble. This leads to aggregation of the NCur and the color change of solution from orange to pale pink.

Spectrophotometric and visual determination of zoledronic acid by using a bacterial cell-derived nanopaper doped with curcumin.

A nanopaper-based analytical device (NAD) is described for a colorimetric metal-complexing indicator-displacement assay (M-IDA) for zoledronic acid (ZA). Bacterial cellulose nanopaper was doped with curcumin to obtain a chemosensor on which hydrophilic test zones were patterned via laser printing of hydrophobic walls. The color intensity of the test zones decreases in the presence of Fe(III) due to the formation of Fe(III)-curcumin complex.

A novel label-free colorimetric aptasensor for sensitive determination of PSA biomarker using gold nanoparticles and a cationic polymer in human serum.

In this colorimetric assay for sensitive detection of prostate specific antigen (PSA) tumor marker, adsorbed non-thiolated poly-Adenine aptamer (polyA Apt) on the gold nanoparticles (AuNPs) surface was used. By incubating the AuNPs and the PSA specific aptamer prior to target addition, polyA Apt adsorbed on the gold nanoparticles and could bind the target while preventing non-specific interactions. Adsorbed polyA Apt on the AuNPs prevents aggregation of them by poly(diallyldimethylammoniumchloride) (PDDA).

A nanocellulose-based colorimetric assay kit for smartphone sensing of iron and iron-chelating deferoxamine drug in biofluids.

The current work describes the development of a "nanopaper-based analytical device (NAD)", through the embedding of curcumin in transparent bacterial cellulose (BC) nanopaper, as a colorimetric assay kit for monitoring of iron and deferoxamine (DFO) as iron-chelating drug in biological fluids such as serum blood, urine and saliva. The iron sensing strategy using the developed assay kit is based on the decrease of the absorbance/color intensity of curcumin-embedded in BC nanopaper (CEBC) in the presence of Fe(III), due to the formation of Fe(III)-curcumin complex. On the other hand, releasing of Fe(III) from Fe(III)-CEBC upon addition of DFO as an iron-chelating drug, due to the high affinity of this drug to Fe(III) in competition with curcumin, which leads to recovery of the decreased absorption/color intensity of Fe(III)-CEBC, is utilized for selective colorimetric monitoring of this drug.

Development linear and non-linear QSAR models for predicting AXL kinase inhibitory activity of N-[4-(quinolin-4-yloxy)phenyl]benzenesulfonamides.

In this research, we used CoMFA, LSSVM and FFANN for creating QSAR models for predicting AXL Kinase inhibitory activity of N-[4-(Quinolin-4-yloxy)phenyl]benzenesulfonamides. A CoMFA model with three components was developed and CoMFA contour maps were interpreted to extract chemical features that influence the inhibitory activity of these molecules. for train and test set of CoMFA model were 0.

Two colorimetric ampicillin sensing schemes based on the interaction of aptamers with gold nanoparticles.

Two kinds of aptasensors for ampicillin (AMP) are described. The assay strategies include the use of gold nanoparticles (AuNPs) that were modified with (a) a thiolated aptamer (T-Apt), and (b) a non-thiolated polyadenine aptamer (polyA Apt). The AuNPs and the aptamers were brought to interaction prior to addition of AMP.

A paper-based optical probe for chromium by using gold nanoparticles modified with 2,2'-thiodiacetic acid and smartphone camera readout.

A paper based analytical device is presented for the determination of Cr(III) and Cr(VI) using gold nanoparticles (AuNPs) modified with 2,2'-thiodiacetic acid. The modified AuNPs were characterized using UV-Vis spectrophotometry, Fourier transform infrared, dynamic light scattering, zeta potential, energy dispersive spectroscopy and transmission electron microscopy. Cr(III) ions induce the aggregation of the modified AuNPs, and the color of the nanoprobe changes from red to blue.

Towards the In-silico Design of New HSP90 Inhibitors: Molecular Docking and 3D-QSAR CoMFA Studies of Tetrahydropyrido [4, 3-d] Pyrimidine Derivatives as HSP90 Inhibitors.

Background: HSP90 is necessary for the conformational maturation of proteins, proteins disaggregation, folding newly synthesized peptides and the refolding of denatured proteins. The inhibition of HSP90 leads to proteasomal degradations of client proteins that finally kill cancer cells.

Methods: In this research, molecular docking and comparative molecular field analysis (CoMFA) were used to investigate the interactions of tetrahydropyrido[4,3-d]pyrimidine derivatives with the N-terminal domain binding site of the HSP90 and predicting their inhibitory activities.

Predictive and Descriptive CoMFA Models: The Effect of Variable Selection.

Unlabelled: Aims & Scope: In this research, 8 variable selection approaches were used to investigate the effect of variable selection on the predictive power and stability of CoMFA models.

Materials & Methods: Three data sets including 36 EPAC antagonists, 79 CD38 inhibitors and 57 ATAD2 bromodomain inhibitors were modelled by CoMFA. First of all, for all three data sets, CoMFA models with all CoMFA descriptors were created then by applying each variable selection method a new CoMFA model was developed so for each data set, 9 CoMFA models were built.

Enhanced Sensitivity to Detection Nanomolar Level of Cu Compared to Spectrophotometry Method by Functionalized Gold Nanoparticles: Design of Sensor Assisted by Exploiting First-order Data with Chemometrics.

A simple, sensitive and efficient colorimetric assay platform for the determination of Cu was proposed with the aim of developing sensitive detection based on the aggregation of AuNPs in presence of a histamine H2-receptor antagonist (famotidine, FAM) as recognition site. This study is the first to demonstrate that the molar extinction coefficients of the complexes formed by FAM and Cu are very low (by analyzing the chemometrics methods on the first order data arising from different metal to ligand ratio method), leading to the undesirable sensitivity of FAM-based assays. To resolve the problem of low sensitivity, the colorimetry method based on the Cu-induced aggregation of AuNPs functionalized with FAM was introduced.

Application of a new version of GA-RBF neural network for simultaneous spectrophotometric determination of Zn(II), Fe(II), Co(II) and Cu(II) in real samples: An exploratory study of their complexation abilities toward MTB.

The current study for the first time is devoted to the application of whole space genetic algorithm-radial basis function network (wsGA-RBFN) method to determine the content micro minerals of Zn(2+), Fe(2+), Co(2+) and Cu(2+) based on their complexes formation with methylthymol blue (MTB) spectrophotometrically in various pharmaceutical products and vegetable samples. Advantage of wsGA-RBFN compared to GA-RBFN is that centers can be located in any point of the samples spaces. Initially, the parameters controlling behavior of the system were investigated and optimum conditions were selected.

Molecular docking and CoMFA studies of thiazoloquin(az)olin(on)es as CD38 inhibitors: determination of inhibitory mechanism, pharmacophore interactions, and design of new inhibitors.

In this research, molecular docking and 3D-QSAR studies were carried out on a series of 79 thiazoloquin(az)olin(on)es as CD38 inhibitors. Based on docking results, four interactions including hydrogen bonding with main chain of GLU-226 (H-M-GLU-226), Van der Waals interactions with side chain of TRP-125 (V-S-TRP-125), TRP-189 (V-S-TRP-189), and THR-221 (V-S-THR-221) were considered as pharmacological interactions. Active conformation of each ligand was extracted from docking studies and was used for carrying out 3D-QSAR modeling.

Simultaneously detection of calcium and magnesium in various samples by calmagite and chemometrics data processing.

The current study describes results of the application of radial basis function-partial least squares (RBF-PLS), partial robust M-regression (PRM), singular value decomposition (SVD), evolving factor analysis (EFA), multivariate curve resolution with alternating least squares (MCR-ALS) and rank annihilation factor analysis (RAFA) methods for the purposes of simultaneous determination of trace amounts calcium (Ca(2+)) and magnesium (Mg(2+)) and exploratory analysis based on their colored complexes formation with 1-(1-hydroxy-4-methyl-2-phenylazo)-2-naphthol-4-sulfonic acid (calmagite) as chromomeric reagent. The complex formation Ca(2+) and Mg(2+) with calmagite was investigated under pH10.20.

Investigating the discrimination potential of linear and nonlinear spectral multivariate calibrations for analysis of phenolic compounds in their binary and ternary mixtures and calculation pKa values.

Vanillin (VA), vanillic acid (VAI) and syringaldehyde (SIA) are important food additives as flavor enhancers. The current study for the first time is devote to the application of partial least square (PLS-1), partial robust M-regression (PRM) and feed forward neural networks (FFNNs) as linear and nonlinear chemometric methods for the simultaneous detection of binary and ternary mixtures of VA, VAI and SIA using data extracted directly from UV-spectra with overlapped peaks of individual analytes. Under the optimum experimental conditions, for each compound a linear calibration was obtained in the concentration range of 0.

Investigation of retention behavior of polychlorinated biphenyl congeners on 18 different HRGC columns using molecular surface average local ionization energy descriptors.

In this paper, based on the general interaction properties function (GIPF) family descriptors computed at the B3LYP/6-31G* level in Gaussian98 software, a significant quantitative structure-retention relationship (QSRR) models for the high resolution gas chromatographic relative retention time (HRGC-RRT) of all PCB congeners on 18 different HRGC capillary columns were constructed by using multiple linear regression (MLR) analysis, following the guidelines for development and validation of QSRR models. By means of the elimination selection stepwise regression algorithms, the molecular surface average local ionization energy was selected as one-parameter univariate linear regression to develop a QSRR model for prediction of GC-RRT of PCBs on each stationary phase. The accuracy of all developed models was confirmed using different types of internal and external procedures.