Characterization, inhibitory activity and mechanism of polyphenols from faba bean (gallic-acid and catechin) on α-glucosidase: insights from molecular docking and simulation study.

The chemo-profiling of ethanolic extract of faba beans seeds was performed and explored as an α-glucosidase inhibitor. The inhibition of α-glucosidase is one of the alternatives approach to control postprandial hyperglycemia by, resulting in the delay of the carbohydrate digestion of absorbable monosaccharides. Ethanolic seed extract showed phenolic compounds, flavonoid such as gallic acid (m/z [M- H] = 169.0124,C7H6O5) ellagic acid derivatives epigallocatechin (m/z [M- H = 305.0644,C15H14O7),catechin (m/z [M- H] = 289.0656,C15H14O6), epigallocatechin gallate (m/z [M- H] = 457.0578,C22H18O11) and epicatechin monogallate (m/z [M- H] = 441.081, C22H18O10). The extract was found to exert inhibitory activity (88.28 ± 2.67%) (IC50 value of 2.30 ± 0.032 mg/mL) with a mixed mode of inhibition (Km, apparent = 0.54 ± 0.020 mM and Vmax, apparent 0.136 ± 0.04 mM/min). Molecular docking studies of gallic acid and catechin on α-glucosidase proposed productive binding modes having binding energy (-6.58 kcal/mol and -7.25 kcal/mol) with an effective number of hydrogen bonds and binding energy. Tyr63, Arg197, Asp198, Glu 233, Asn324, Asp 326 of α-glucosidase participated in binding events with gallic acid and catechin. Molecular dynamics simulation studies were performed for both complexes i.e. gal:α-glucosidase and cat:α-glucosidase along with apo state of α-glucosidase, which revealed stable systems during the simulation. These findings of the present study may give an insight into the further development of the novel antidiabetic drug from the seeds of faba beans.

Chemoprofiling as Breeding Tool for Pharmaceutical Use of Salix.

Willow bark is traditionally used for pharmaceutical purposes. Evaluation is so far based on the salicylate content, however, health promoting effects of extracts might be attributed to the interaction of those salicylates with other compounds, which support and complement their action. So far, only S. purpurea, S. daphnoides, and S. fragilis are included in pharmaceutical extracts. Crossing with other species could result in a more diverse secondary metabolite profile with higher pharmacological value. With the help of targeted inter- and intraspecific crossing, new chemotypes were generated, whereby nine different Salix genotypes (S. alba, S. daphnoides, S. humboldtiana, S. lasiandra, S. nigra, S. pentandra, S. purpurea, S. x rubens, S. viminalis) were included in the study. Based on substances known for their health promoting potential and characteristic for Salix (selected phenolic compounds including salicylates), a targeted metabolomics analysis and clustering of 92 generated Salix clones was performed revealing four different cluster/chemoprofiles. In more specific, one group is formed by S. daphnoides clones and inter- and intraspecific hybrids, a second group by S. viminalis clones and inter- and intraspecific hybrids, a third group generally formed by S. alba, S. pentandra, S. x rubens, and S. lasiandra clones and hybrids, and a fourth group by S. purpurea clones and inter- and intraspecific hybrids. Clustering on the basis of the selected phenolic compounds can be used for identifying Salix clones with a different compound profile. New combinations of secondary plant metabolites offer the chance to identify Salix crosses with improved effects on human health.

Biomarker Analysis Based Chemoprofiling of Polyherbal Ayurvedic Formulation Containing Vitis vinifera L. by Validated UPLC-MS/MS Method.

BACKGROUND: Drakshasava is one of the commercial Ayurvedic medicines from India, prepared from grapes and spices. It is believed to address health imbalances and claimed to be beneficial for weakness, bleeding disorders, and various inflammatory diseases. It has been reported to possess pharmacological activities such as diuretic, cardioprotective, and antimicrobial. Being a polyherbal mixture, it faces challenges in its standardization and quality control. OBJECTIVE: The aim of the present study is to develop a validated UPLC-MS/MS method for simultaneous quantification of 10 polyphenolic biomarkers in Drakshasava. It explores the effect of Vitis vinifera L. and additional herbs on fermentation with respect to bioactive compounds through the successive addition method. METHODS: The MS methods were optimized in multiple-reaction monitoring (MRM) mode with ESI while chromatographic separation was achieved on an Acquity UPLC BEH C18 column using both isocratic and gradient elution in water and acetonitrile containing 0.1% formic acid. RESULTS: The developed method was validated as per ICH-Q2B guidelines and found to be within the assay variability limits. Gallic acid was found to be the most abundant marker in all the samples followed by resveratrol. The content of all the markers has been found to be increased significantly post-fermentation, compared to decoction except kaempferol. The successive addition of prashpeka drvya (minor herbs) in the formulation showed variability at different stages with respect to the selected markers and did not exhibit major changes in the chemical profiling of the final product. CONCLUSION: The developed method was found to be rapid, accurate, reliable, and highly sensitive for the simultaneous quantification of selected biomarkers in Drakshasava. The research is the first chemometric report on the standardization of Drakshasava by validated UPLC-MS/MS method. It may prove to be a useful tool for the development of new phytopharmaceutical drugs and further quality control of other polyherbal formulations.

Development of Ayurveda - Tradition to trend.

ETHNOPHARMACOLOGICAL RELEVANCE: Ayurveda entails a scientific tradition of harmonious living and its origin can be traced from ancient knowledge in Rigveda and Atharvaveda. Ayurveda is a traditional healthcare system of Indian medicine since ancient times. Several Ayurvedic medicines have been exploiting for treatment and management of various diseases in human beings. The several drugs have been developed and practiced from Ayurveda since ancient time to modern practice as 'tradition to trend'. The potential of Ayurvedic medicine needs to be explored further with modern scientific validation approaches for better therapeutic leads. AIM OF THE STUDY: The present study was aimed to explore the various aspects of Ayurveda and inspired drug discovery approaches for its promotion and development. MATERIALS AND METHODS: We have reviewed all the literature related to the history and application of Ayurvedic herbs. Various aspects for the quality control, standardization, chemo-profiling, and metabolite fingerprinting for quality evaluation of Ayurvedic drugs. The development of Ayurvedic drugs is gaining momentum with the perspectives of safety, efficacy and quality for promotion and management of human health. Scientific documentation, process validation and several others significant parameters are key points, which can ensure the quality, safety and effectiveness of Ayurvedic drugs. RESULTS: The present review highlights on the major goal of Ayurveda and their significant role in healthcare system. Ayurveda deals with several classical formulations including arka, asavas, aristas, churna, taila, vati, gutika, bhasma etc. There are several lead molecules that have been developed from the Ayurvedic herbs, which have various significant therapeutic activities. Chemo-profiling of Ayurvedic drug is essential in order to assess the quality of products. It deals with bioactive compound quantification, spurious and allied drug determination, chromatographic fingerprinting, standardization, stability and quality consistency of Ayurvedic products. CONCLUSIONS: Scientific validation and the documentation of Ayurvedic drugs are very essential for its quality evaluation and global acceptance. Therapeutic efficacy of Ayurvedic herbs may be enhanced with high quality, which can be achieved by identity, purity, safety, drug content, physical and biological properties. Ayurvedic medicines need be explored with the modern scientific approaches for its validation. Therefore, an attempt has been made in the present review to highlight the crucial aspects that need to be considered for the promotion and development of Ayurvedic medicine.

Chemo-profiling and bioassay of phytoextracts from Ageratum conyzoides for acaricidal properties against Rhipicephalus (Boophilus) microplus (Acari: Ixodidae) infesting cattle and buffaloes in India.

In India, Rhipicephalus (Boophilus) microplus populations have developed a certain level of resistance to most of the acaricides marketed against tick species. To manage the problem, the present study was undertaken to evaluate the acaricidal potential of Ageratum conyzoides plants against acaricides-resistant ticks infesting cattle and buffaloes. The regression analysis of dose-response data of ethanolic extract of A. conyzoides revealed LC90 value of 8.91% against reference susceptible IVRI-1 line of R.(B.) microplus. The ethanolic extract was found efficacious against 76.7-90% acaricides-resistant field ticks and adversely affected oviposition showing 7.04-31.3% reduction in egg laying capacity. The extract was also showed an in vitro efficacy of 52.5 and 76.7% against reference resistant IVRI-4 and 5 lines. The GC/MS/MS profiling of hexane extract, two bioactive sub-fractions and essential oils revealed the presence of 6,7-dimethoxy-2,2-dimethyl-2H-1-benzopyran (precocene II) as a major phyto-compound. The bioactive sub-fractions showed 96.2-97.5% efficacy against larvae of IVRI-1 and 77.1-94.9% against multi-acaricide resistant larvae of IVRI-5 line of R.(B.) microplus. The results of this study provided significant support for the development of a phyto-formulation based on A. conyzoides species.

Standardization and in vitro antioxidant activity of jatamansi rhizome.

BACKGROUND: Nardostachys jatamansi Linn. commonly known as jatamansi is a well notorious drug in Indian systems of medicines having various health-related benefits and employed in various herbal formulations due to the presence of high levels of valuable phenolic constituents. The present study was aimed to quality assessment of Jatamansi rhizome by studying macro- and micro-scopic characters along with physicochemical tests, chemo-profiling using thin layer chromatography (TLC), and gas chromatography-mass spectrometry (GC-MS), in vitro antioxidant activity. MATERIALS AND METHODS: Standardization was carried out as per the pharmacopeial guidelines and contaminant estimation was carried out by analyzing the samples for the determination of heavy metals, pesticides, and aflatoxins. Chemo-profiling was done with TLC by optimizing the mobile phase for different extracts. The GC-MS chemo-profiling was also carried out by using hexane soluble fraction of the hydroalcoholic extract. The drug is well known for a protective role in the human body as an antioxidant, so total phenolic contents and in vitro antioxidant efficacy was also determined by using established methods. RESULTS: The results of quality control and anatomical studies were very much useful for its identification, whereas significant antioxidant efficacy was also observed. The drug was found free of contaminants when analyzed for pesticides and aflatoxins, whereas heavy metals were found under the pharmacopeial limit. CONCLUSION: The findings of the present research can be utilized for the identification and quality control of the jatamansi rhizome.

Morphological and Chemoprofile (Liquid Chromatography-mass Spectroscopy and Gas Chromatography-mass Spectroscopy) Comparisons of Cyperus scariosus R. Br and Cyperus rotundus L.

BACKGROUND: Cyperus scariosus (CS) R.Br and Cyperus rotundus (CR) L. belongs to Cyperaceae family which is well-reputed in the traditional systems of medicine. Although they grow in different agro-climatic conditions, they are often considered to be synonymous with each other. OBJECTIVE: The present study was aimed to systematically classify both the species CS and CR through their morphological features and chemical profiling using liquid chromatography-mass spectroscopy (LC-MS), gas chromatography-mass spectroscopy (GC-MS) and thin layer chromatography patterns of the rhizome extracts. MATERIALS AND METHODS: A method (LC-MS analysis) has been developed on Agilent LC-MSD Trap SL mass spectrometer equipped with Waters HR C18 column (3.9 mm × 300 mm, 6 µm) using isocratic elution with acetonitrile and water (70:30% v/v ratio). GC-MS analysis was performed on a Shimadzu GC-MS-QP 2010 equipped with DB-5 capillary column (30 m × 0.25 mm × 0.25 µm). RESULTS: Chemoprofiling of CS and CR using LC-MS and GC-MS suggested that these two are different based on their deferential spectral pattern, however, some of the common peaks were found in both the species. In addition, we also performed the preliminary phytochemical investigation of hexane and chloroform extracts of these species, which led to the isolation of stigmasterol, ß-sitosterol and lupeol as major constituents in CS. CONCLUSION: In summary, we have developed optimal chromatographic conditions (LC-MS and GC-MS) and morphological profiles to classify both the species, that is, CS and CR. Collectively, our analytical results coupled with the morphological data clearly suggested that CS and CR are morphologically different. SUMMARY: The huge demand for herbal medicine has put pressure on the supply of natural resources which ultimately results in use of substandard materials or substitution and adulteration. The medicinal plants, Cyperus rotundus L and Cyperus scariosus R.Br which belongs to cyperaceae family and extensively used in the traditional systems of medicine. Although these two species are grown in different soil conditions, Cyperus scariosus R.Br often treated as synonymous of Cyperus rotundus. Thus, the present study was undertaken to classify these two species systematically using the modern analytical techniques as a powerful tools. Further, we also carried out the preliminary phytochemical investigation of hexane and chloroform extracts of cyperus scariosus rhizomes, which resulted in the isolation of three compounds namely Sitosterol, Stigmasterol and Lupeol.