The employment of UV-spectroscopy combined with multivariate calibration for analysis of paracetamol, Propyphenazone and caffeine

The reference method for simultaneous analysis of drugs is chromatography, however, this technique is expensive, complex, and needs excessive sample preparation; therefore, some simple methods like UV spectroscopy is proposed. Assisted with multivariate calibration, it is possible to analyze drugs using UV spectroscopy without prior separation. This study is intended to use UV spectroscopy coupled with multivariate calibration of partial least square (PLS) for simultaneous analysis of paracetamol (PCT), propyphenazone (PROPI), and caffeine (CAFF) in tablet dosage form. The calibration model is prepared by developing a series 20 mixture of PCT, PROPI and CAFF with certain composition randomly and its absorbance is measured at wavelength of 220-313 nm with an interval of 3 nm. The performance of calibration model was assessed by coefficient of determination (R2), root mean square error of calibration (RMSEC) and root mean square error of cross validation (RMSECV). The R2 values for the correlation between actual values of PCT, PROPI and CAFF and predicted values using UV-spectroscopy combined with PLS are 0.9994; 0.9878; and 0.9919, respectively. The calibration errors expressed with RMSEC are 0.027%, 0.082% and 0.043% for PCT, PROPI and CAFF, respectively. While, during cross validation using “leave one out” technique, RMSECV values obtained are 0.062%, 0.095% and 0.982%, respectively for PCT, PROPI and CAFF. The level of drugs obtained are 226.76 ± 14.49 mg/tablet (equivalent to 90.70% from labeled claim) for PCT,  135.74 ± 11.23 mg/tablet (equivalent to 90.49% from labeled claim) for PROPI and 51.69 ± 2.35 mg/tablet (equivalent to 103.38% from labeled claim) for CAFF

Anticancer activity of mangosteen pericarp dry extract against MCF-7 breast cancer cell line through estrogen receptor -α

Breast cancer has very complex morphological and molecular characteristic. Estrogen receptor is one of biomarker in breast cancer progression, more than 60% breast cancer overexpress estrogen receptor α (ERα). Xanthone in Garcinia mangostana was investigated whether to have anticancer activity on colorectal, prostate, lung, blood and breast cancer. This research was focused on molecular mechanism of anticancer activity of mangosteen pericarp extract (MPE) on ER-α. This study used MCF-7 cells as a model of ER-α overexpressed breast cancer cells. Cytotoxic study towards MCF-7 cells was designed by using MTT test, further apoptotic induction assay was determined by double staining method using acridine orange and ethidium bromide. Extract molecular mechanism against breast cancer was assayed by immunocytochemistry. The MTT data was analyze using probit analysis to get IC50 then apoptosis and immunocytochemistry data were analysis qualitative analysis. MPE had strong cytotoxic activity on MCF-7 cells with IC50 of 45μg/mL and morphological changes passed through apoptosis induction. The expression of ER-α in MPE treated cells was same as untreated cells. MPE did not suppress ER-α in both nucleus and cytoplasm. Anticancer activity of MPE misht be mediated by other gene involved in ER-α signaling pathway in breast cancer cells

BINARY QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP ANALYSIS IN RETROSPECTIVE STRUCTURE-BASED VIRTUAL SCREENING CAMPAIGNS TARGETING ESTROGEN RECEPTOR ALPHA

  Objective: The objective of this study is to construct predictive unbiased structure-based virtual screening (SBVS) protocols to identify potent ligands for estrogen receptor alpha by combining molecular docking, protein-ligand interaction fingerprinting (PLIF), and binary quantitative structure-activity relationship (QSAR) analysis using recursive partition and regression tree method.Methods: Employing the enhanced version of a directory of useful decoys, SBVS protocols using molecular docking simulations, and PLIF were constructed and retrospectively validated. To avoid bias, SMILES format of the compounds was used. The predictive abilities of the SBVS protocols were then compared based on the enrichment factor (EF) and the F-measure values.Results: The SBVS protocols resulted in this research were SBVS_1 (employing docking scores of the best pose on every compound to rank the results and selecting compounds within 1% false positives as positive), SBVS_2 (employing decision tree resulted from the binary QSAR analysis using docking scores and PLIF bitstrings of the best pose of every compound as descriptors), and SBVS_3 (employing decision tree resulted from the binary QSAR analysis using ensemble PLIF of the selected poses from optimized docking score as the cutoff). The EF values of SBVS_1, SBVS_2, and SBVS_3 are 28.315, 576.084, and 713.472, respectively, while their F-measure values are 0.310, 0.573, and 0.769, respectively.Conclusion: Highly predictive unbiased SBVS protocols to identify potent estrogen receptor alpha ligands were constructed. Further application in prospective screening is therefore highly suggested

Analysis of omega-3 (ω-3) fatty acid in Indonesia fish oils using infrared spectroscopy and multivariate data analysis

: Omega-3 fatty acids (ω-3 FAs) are important fatty acids having the beneficial roles in human health including reducing blood pressure, lowering the risk of cardiovascular disease and exerting anti-inflammation activities. Omega-3 FAs were mainly found in fish oils, therefore, determination of these FAs is very important. This study highlighted the employment of FTIR spectroscopy combined with multivariate data analysis for determination of ω-3 FAs in fish oils. Fish oils were obtained from the extraction of corresponding fishes and subjected to purification. The oils were further subjected to FTIR spectroscopic measurement at mid infrared region (4000-450 cm-1). Fatty acid compositions of ω-3 FAs namely eicosapentaenoic acid (EPA) and docosahexaenoic acid (DHA) were determined using gas chromatography with flame ionization (GC-FID), and the results from GC-FID were used as actual values. Two multivariate regressions along with wavenumbers regions or their combinations were optimized and compared to provide the best condition for prediction of EPA and DHA in fish oils. The results showed that partial least square regression (PLSR) was suitable for prediction of DHA applying the variable of absorbance values of the second derivative spectra, with the values of coefficient of determination (R2) of 0.9916 and 0.9316 in calibration and validation models, respectively. The values of root mean square error of calibration (RMSEC) and root mean square error of prediction (RMSEP) obtained were 0.789 and 2.53. While, prediction of EPA was performed using principal component regression with R2 value of > 0.72 and low values of RMSEC and RMSEC. It can be concluded that the combination of FTIR spectra and multivariate regression provides the effective tools and alternative GC-FID method for the prediction of EPA and DHA in fish oils

Analytical method validation and determination of dexamethasone in divided powder using reverse phase HPLC

Dexamethasone as glucocorticoids has been widely used to reduce inflammation and tissue damage in a variety of conditions. It was commonly prescribed in combination with the other compounds such as chlorpheniramine maleate for the relief of asthma. It was important to observe the quality and safety of the combination dosage form, called pulveres or puyer in order to serve the patient oriented medication. This research aimed to develop analytical method validation and determine the content uniformity of the divided powder containing dexamethasone compounded by pharmacy in Yogyakarta and hospital in Central Java, Indonesia. A validated high performance liquid chromatography (HPLC) method was chosen to determine dexamethasone in the samples. The column of ACE 5 C18 (250 x 4.6 mm) was used in this research and the methanol:water (65:35) was used as the mobile phase at the flow rate of 1 mL/min. The UV detection was performed at 239 nm. Analytical method validation was performed on the parameters of system suitability, limit of detection, limit of quantification, accuracy, precision, and linearity. The results showed that dexamethasone contains in divided powder compounded by pharmacy in Yogyakarta and hospital in Central Java were met the acceptance requirement. 

Metabolite fingerprinting based on 1H-NMR spectroscopy and liquid chromatography for the authentication of herbal products

Herbal medicines (HMs) are regarded as one of the traditional medicines in health care to prevent and treat some diseases. Some herbal components such as turmeric and ginger are used as HMs, therefore the identification and confirmation of herbal use are very necessary. In addition, the adulteration practice, mainly motivated to gain economical profits, may occur by substituting the high price of HMs with lower-priced ones or by addition of certain chemical constituents known as Bahan Kimia Obat (chemical drug ingredients) in Indonesia. Some analytical methods based on spec-troscopic and chromatographic methods are developed for the authenticity and confirmation of the HMs used. Some approaches are explored during HMs authentication including single-component analysis, fingerprinting profiles, and metabolomics studies. The absence of reference standards for certain chemical markers has led to exploring the fingerprinting approach as a tool for the authentication of HMs. During fingerprinting-based spectroscopic and chromatographic methods, the data obtained were big, therefore the use of chemometrics is a must. This review highlights the application of fingerprinting profiles using variables of spectral and chromatogram data for authentication in HMs. Indeed, some chemometrics techniques, mainly pattern recognition either unsupervised or supervised, were applied for this purpose

KUALITAS AIR SUNGAI GAJAH WONG DITINJAU DARI PENGHAMBATAN ENZIM ASETILKOLINESTERASE (Water Quality Assessment of Gajah Wong River Based on Inhibition of Acetylcholinesterase Activity)

ASBTRAKSungai Gajah Wong, salah satu sungai di kota Yogyakarta, dikhawatirkan terpapar pencemaran air akibat pembuangan limbah rumah tangga, industri, rumah sakit maupun hotel yang masuk ke dalam alirannya. Hal ini menyebabkan penurunan kualitas air sungai dan menimbulkan dampak negatif bagi makhluk hidup yang memanfaatkannya. Pencemaran air sungai tersebut dapat diamati secara biokimiawi berdasarkan uji aktivitas penghambatan enzim asetilkolinesterase (AChE) oleh cemaran pestisida organofosfat dan karbamat. Uji biokimiawi dalam analisis kualitas air terhadap penghambatan AChE dapat dilakukan secara kolorimetrik menurut metode Ellman. Hasil reaksi ini dapat diamati secara melalui pembentukan senyawa berwarna dan serapannya dapat diukur pada panjang gelombang visibel. Penentuan lokasi sampling pada penelitian didasarkan pada pertimbangan sebaran muatan polusi/diffuse pollution loads consideration. Ditetapkan enam lokasi pengambilan sampel air sungai yaitu GW-1, GW-2, GW-3, GW-4, GW-5, dan GW-6 berturut-turut dari utara ke selatan. Dari keenam lokasi, GW-6 sebagai titik paling selatan dalam jalur pengambilan sampel menunjukkan penghambatan aktivitas AChE yang paling tinggi ditunjukkan dengan aktivitas AChE yang rendah. ASBTRACTGajah Wong River, one of the rivers in Yogyakarta city, was threatened by contamination of water pollutant due to the disposal waste of households, industrials, hospitals and hotels into its stream. The pollutions might cause the decreasing of water quality and raised the negative impact to living creatures that exploit it. River pollutions can be observed biochemically based on inhibition of acetylcholinesterase (AChE) enzyme activity by organophosphate and carbamate pesticide contamination. Biochemical assay in the analysis of water quality could be done according to the colorimetric of Ellman’s method. The results of this reaction can be observed by measuring the formation of colored compounds at visible wavelengths. Determination of the sampling location in this research was performed based on diffuse pollution loads consideration. Six sampling sites was defined and named as GW-1, GW 2, GW 3, GW 4, GW-5, and GW-6, respectively in a row from north to south. As the results, water from GW-6 as the southernmost site in the sampling sites showed the highest inhibition of AChE activity.