Sherweit H. El-Ahmady

Application of Chemometrics in Authentication of Herbal Medicines: A Review

INTRODUCTION Herbal medicines (HM) and their preparations have been widely used for hundreds of years all over the world. However, they have not been officially recognised due to a lack of adequate or accepted research methodology for their evaluation. OBJECTIVE To present a concise overview of the recent applications of chemometrics in solving the ambiguity of herbal medicine authentication during the last two decades. METHODOLOGY Studies involving the applications of chemometric analysis in combination with different analytical methods were classified according to the method of analysis used including chromatographic (HPLC, GC and CE), spectroscopic (NMR, IR, UV and ICP) and genetic analysis (RAPD). The purpose of each of these studies was classified into one of three main categories: taxonomic discrimination, quality assessment or classification between plants of different geographic origins. RESULTS This review comprises over 150 studies, covering the past two decades, emphasising the significance of chemometric methods in the discrimination of many herbs from closely related species and from adulterants, based on the principal bioactive components and phytochemical diversity. Furthermore, the differentiation between varieties and hybrids was achieved in addition to the prediction of the active components by quantitative methods of analysis. Discrimination according to geographical origin and localities, processing methods, DNA profiling and metabolomics were also efficiently investigated. CONCLUSION Chemometric methods have provided an efficient and powerful tool for the quality control and authentication of different herbs.

Metabolomics driven analysis of artichoke leaf and its commercial products via UHPLC-q-TOF-MS and chemometrics

The demand to develop efficient and reliable analytical methods for the quality control of herbal medicines and nutraceuticals is on the rise, together with an increase in the legal requirements for safe and consistent levels of active principles. Here, we describe an ultra-high performance liquid chromatography method (UHPLC) coupled with quadrupole high resolution time of flight mass spectrometry (qTOF-MS) analysis for the comprehensive measurement of metabolites from three Cynara scolymus (artichoke) cultivars: American Green Globe, French Hyrious, and Egyptian Baladi. Under optimized conditions, 50 metabolites were simultaneously quantified and identified including: eight caffeic acid derivatives, six saponins, 12 flavonoids and 10 fatty acids. Principal component analysis (PCA) was used to define both similarities and differences among the three artichoke leaf cultivars. In addition, batches from seven commercially available artichoke market products were analysed and showed variable quality, particularly in caffeic acid derivatives, flavonoid and fatty acid contents. PCA analysis was able to discriminate between various preparations, including differentiation between various batches from the same supplier. To the best of our knowledge, this study provides the first approach utilizing UHPLC-MS based metabolite fingerprinting to reveal secondary metabolite compositional differences in artichoke leaf extracts.

Chemical composition and anti-inflammatory activity of the essential oils of Psidium guajava fruits and leaves

Psidium guajava L. (Myrtaceae) has been used traditionally against gastrointestinal disturbances and respiratory ailments. The chemical composition of the essential oil of both leaves and fruits were elucidated by gas–liquid chromatography/mass spectrometry (GLC/MS). Forty-five and forty-two compounds, accounting for 93.7% and 89.7% of the fruit and leaf oil, were identified, respectively. The dominant compounds were β-caryophyllene (17.6%) and limonene (11.0%) for the fruit oil and β-caryophyllene (16.9%) and selin-7(11)-en-4α-ol (8.3%) for the leaf oil. The radical scavenging activities of both essential oils were assessed by the diphenyl picrylhydrazyl (DPPH•) and deoxyribose degradation assays. Guava leaf oil reduced DPPH• radicals and prevented the degradation of the deoxyribose with ic50 values of 3.59 and 12.64 μg/mL. The in vitro cytotoxicity of the oils in HepG2 and MCF-7 carcinoma cells was examined using the SRB assay (ic50 32.53 and 49.76 μg/mL for the leaves and fruit oils against HepG2 cells). Inhibition of 5-lipoxygenase (5-LOX) was used to evaluate the anti-inflammatory activity of both oils (ic50 130.69 and 196.45 μg/mL for the leaves and fruit oils). The anti-inflammatory activity was explained via virtual docking of the major identified compounds to the main sites in the 5-LOX crystal structure.

A modern approach to the authentication and quality assessment of thyme using UV spectroscopy and chemometric analysis.

INTRODUCTION Recently, the fields of chemometrics and multivariate analysis have been widely implemented in the quality control of herbal drugs to produce precise results, which is crucial in the field of medicine. Thyme represents an essential medicinal herb that is constantly adulterated due to its resemblance to many other plants with similar organoleptic properties. OBJECTIVE To establish a simple model for the quality assessment of Thymus species using UV spectroscopy together with known chemometric techniques. The success of this model may also serve as a technique for the quality control of other herbal drugs. MATERIALS AND METHODS The model was constructed using 30 samples of authenticated Thymus vulgaris and challenged with 20 samples of different botanical origins. The methanolic extracts of all samples were assessed using UV spectroscopy together with chemometric techniques: principal component analysis (PCA), soft independent modeling of class analogy (SIMCA) and hierarchical cluster analysis (HCA). RESULTS The model was able to discriminate T. vulgaris from other Thymus, Satureja, Origanum, Plectranthus and Eriocephalus species, all traded in the Egyptian market as different types of thyme. The model was also able to classify closely related species in clusters using PCA and HCA. The model was finally used to classify 12 commercial thyme varieties into clusters of species incorporated in the model as thyme or non-thyme. CONCLUSION The model constructed is highly recommended as a simple and efficient method for distinguishing T. vulgaris from other related species as well as the classification of marketed herbs as thyme or non-thyme.

Authentication of Monofloral Yemeni Sidr Honey Using Ultraviolet Spectroscopy and Chemometric Analysis

This work describes a simple model developed for the authentication of monofloral Yemeni Sidr honey using UV spectroscopy together with chemometric techniques of hierarchical cluster analysis (HCA), principal component analysis (PCA), and soft independent modeling of class analogy (SIMCA). The model was constructed using 13 genuine Sidr honey samples and challenged with 25 honey samples of different botanical origins. HCA and PCA were successfully able to present a preliminary clustering pattern to segregate the genuine Sidr samples from the lower priced local polyfloral and non-Sidr samples. The SIMCA model presented a clear demarcation of the samples and was used to identify genuine Sidr honey samples as well as detect admixture with lower priced polyfloral honey by detection limits >10%. The constructed model presents a simple and efficient method of analysis and may serve as a basis for the authentication of other honey types worldwide.

Selecting optimum protein nano-carriers for natural polyphenols using chemoinformatics tools

BACKGROUND The normal fate of any natural product with a therapeutic potential is to be formulated into an effective medicine. However, the conventional methods of selecting the suitable formulations or carriers based on the formulator experiences, trials and errors as well as materials availability do not usually yield the optimal results. HYPOTHESIS We hypothesize the possibility of the virtual optimum selection of a protein carrier for two polyphenolic compounds widely investigated for their chemopreventive effects; resveratrol and curcumin using a combination of some chemoinformatics tools. METHODS Two protein-based nanoparticles namely; albumin and gelatin nanoparticles were compared as carriers for the two selected phytochemicals; resveratrol and curcumin. Resveratrol-albumin, resveratrol-gelatin and curcumin-albumin results were gathered from the literature. While, a new combination (formulation), comprising curcumin as the cargo and gelatin nanoparticles as the carrier, was prepared and evaluated as a potential medicine for breast cancer. Combined chemoinformatics tools, namely; molecular dynamics and molecular docking were used to determine the optimum carrier for each of the two chemopreventive agents. RESULTS A new curcumin-gelatin nanoparticulate formulation was prepared and proven cytotoxic after an application period of 48h on MCF-7 breast cancer cell-lines scoring an IC50 value of 64.8µg/ml. The utilized chemoinformatics tools comprising the molecular dynamics simulations of the protein nano-particulate drug-carriers followed by the molecular docking of phytochemical drugs on these carriers could capture the optimum protein carrier for each of the tested phytochemical and hence propose a successful formulation. CONCLUSION This study presents one in a series that proves the novel addressed concept of the utilization of computational tools rather than wet-lab experimentation in providing better selection of drug-carrier pairs aiming for better formulations and the subsequent successful therapeutic effects.

Genus Kalanchoe (Crassulaceae): a review of its ethnomedicinal, botanical, chemical and pharmacological properties.

Genus Kalanchoe comprises hundred species. Different extracts of these Kalanchoe species have been widely used in traditional medicine. Recently it has been reported that Kalanchoe extracts possess various biological activities viz. antiviral, sedative, antiulcer, immunomodulatory, antileishmanial, CNS depressant, anti-inflammatory, thyroid peroxidase inhibitor, cytotoxic, hepatoprotective, antioxidant, analgesic, anticonvulsant, antimicrobial, inhibition of B cell development, cardiovascular, antihyperglycemic, acetylcholinesterase inhibition, insecticidal and larvicidal activities. Earlier studies on different Kalanchoe species have reported the isolation of polysaccharides, flavonoids, sterols, ascorbic acid, trace elements, organic acids, hydrocarbons, triterpenoids, phenolic components and bufadenolides. This review presents the botany, chemistry, traditional uses and pharmacological data of genus Kalanchoe.

Phytochemicals of Markhamia species (Bignoniaceae) and their therapeutic value: a review.

Aims: To present a compilation of data regarding the phytochemical content and pharmacological activities pertaining to genus Markhamia as one of 120 genera belonging to family Bignoniaceae. Study Design: Literature was collected from various published textbooks and scientific papers then the required data was summarized and presented in both tabulated form and concise text. Results: Phenyl propanoids, triterpenic acids and anthraquinones are the major phytochemicals reported in this genus. Traditional clinical practice demonstrated that the different species of Markhamia were used in curing anaemia and bloody diarrhoea in Africa as well as other ethnopharmacological uses. Many reports were published explaining the activity of the extracts of various species of Markhamia as potential anti-inflammatory, antiparasitic, anthelmintic, analgesic, anti-viral, antimicrobial and anti-fungal agents. Conclusion: This review presents an overview on the reported phytochemicals isolated from different Markhamia species and the biological activities associated with various Markhamia extracts and isolated compounds. Review Article Ali et al.; EJMP, 6(3): 124-142, 2015; Article no.EJMP.2015.049 125

The Effects of Nutrition Awareness and Knowledge on Health Habits and Performance Among Pharmacy Students in Egypt

A cross-sectional study was conducted on a group of pharmacy students to assess the relation between nutritional knowledge and awareness of university students and their nutrition habits and health related performance and indicators. The students were subjected to a questionnaire designed to approach four health related topics including nutrition literacy, health awareness, nutritional habits and health related performance. Answers on each topic were collected and statistical analysis was performed using GraphPad Prism 5 software including a measure of gender differences and correlative studies. No significant difference between genders in the overall responses but discrepancies in certain questions were observed. Female students showed higher awareness of nutrition concepts and practices but poor implementation from their side was observed. The study revealed that a positive and significant correlation existed between health related performance and nutrition literacy (r = 0.32). Healthier eating habits and lifestyle were associated more with nutrition conscious students (r = 0.73) than knowledgeable students (r = 0.56). It was concluded that knowledge alone is not enough to stimulate individuals to practice healthy habits. Other implementations are required to raise awareness of the issues at hand.

Validation of botanical origins and geographical sources of some Saudi honeys using ultraviolet spectroscopy and chemometric analysis

This study aims at distinguishing honey based on botanical and geographical sources. Different floral honey samples were collected from diverse geographical locations of Saudi Arabia. UV spectroscopy in combination with chemometric analysis including Hierarchical Cluster Analysis (HCA), Principal Component Analysis (PCA), and Soft Independent Modeling of Class Analogy (SIMCA) were used to classify honey samples. HCA and PCA presented the initial clustering pattern to differentiate between botanical as well as geographical sources. The SIMCA model clearly separated the Ziziphus sp. and other monofloral honey samples based on different locations and botanical sources. The results successfully discriminated the honey samples of different botanical and geographical sources validating the segregation observed using few physicochemical parameters that are regularly used for discrimination.