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      GC‐MS, alpha‐amylase, and alpha‐glucosidase inhibition and molecular docking analysis of selected phytoconstituents of small wild date palm fruit ( Phoenix pusilla)

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          Abstract

          Phoenix pusilla (Arecaceae), commonly known as “small wild date palm”, is regarded as one of the underutilized fruit crops in South India. Methanol extract of P. pusilla ripened fruits (PPRF) was analyzed for in vitro porcine pancreatic alpha‐amylase (PPAA) and rat small intestine alpha‐glucosidase (RIAG) inhibition activities, and through gas chromatography–mass spectrometry (GC‐MS) analysis. The GC‐MS analysis showed the presence of 25 phytoconstituents from PPRF which was further assessed on the docking behavior of five targeted enzymes diabetes mellitus (DM) namely (i) human aldose reductase, (ii) protein tyrosine phosphatase 1B, (iii) pancreatic alpha‐amylase, (iv) peroxisome proliferator‐activated receptor gamma, and (v) dipeptidyl peptidase IV by using the AutoDock Vina method. In addition to this physicochemical, bioactivity score, absorption, distribution, metabolism, excretion, and toxicity (ADMET) analysis was performed using the Molinspiration and pkCSM free online servers. Methanolic extract of PPRF showed 50% inhibition concentration (IC 50) at 69.86 and 72.60 μg/mL levels against PPAA and RIAG enzymes activities, respectively. Interestingly in the present study, GC‐MS analysis showed the presence of 25 phytoconstituents from PPRF. Physicochemical analysis of PPRF has exhibited that 13 ligands have complied well with Lipinski's Rule of Five (RoF). With regard to ADMET analysis, one ligand (9,12‐octadecadienoic acid [Z,Z]) has predicated to possess both the hepatotoxicity (HT) and skin sensitization (SS) effect. The docking studies showed that 1‐formyl‐2,5‐dimethoxy‐6,9,10‐trimethyl‐anthracene exhibited the maximum atomic contact energy (ACE) for all the five target enzymes of DM. Thus, the current study suggested that the methanolic extract of PPRF and its phytoconstituents could be considered as potent antidiabetic agents.

          Abstract

          The methanolic extract of Phoenix pusilla ripened fruits (PPRF) was analyzed through in vitro porcine pancreatic alpha‐amylase (PPAA) inhibition activity assay and gas chromatography–mass‐spectrometry (GC‐MS). The current study suggested that the methanolic extract of PPRF and its phytoconstituents can be considered as potent antidiabetic agents.

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          pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures

          Drug development has a high attrition rate, with poor pharmacokinetic and safety properties a significant hurdle. Computational approaches may help minimize these risks. We have developed a novel approach (pkCSM) which uses graph-based signatures to develop predictive models of central ADMET properties for drug development. pkCSM performs as well or better than current methods. A freely accessible web server (http://structure.bioc.cam.ac.uk/pkcsm), which retains no information submitted to it, provides an integrated platform to rapidly evaluate pharmacokinetic and toxicity properties.
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            Discovery of Food-Derived Dipeptidyl Peptidase IV Inhibitory Peptides: A Review

            Diabetes is a chronic metabolic disorder which leads to high blood sugar levels over a prolonged period. Type 2 diabetes mellitus (T2DM) is the most common form of diabetes and results from the body’s ineffective use of insulin. Over ten dipeptidyl peptidase IV (DPP-IV) inhibitory drugs have been developed and marketed around the world in the past decade. However, owing to the reported adverse effects of the synthetic DPP-IV inhibitors, attempts have been made to find DPP-IV inhibitors from natural sources. Food-derived components, such as protein hydrolysates (peptides), have been suggested as potential DPP-IV inhibitors which can help manage blood glucose levels. This review focuses on the methods of discovery of food-derived DPP-IV inhibitory peptides, including fractionation and purification approaches, in silico analysis methods, in vivo studies, and the bioavailability of these food-derived peptides. Moreover, food-derived DPP-IV inhibitory peptides discovered during this decade are listed and distributed in a 3D scatter plot graph based on their IC50, molecular weight, and grand average of hydropathicity values, which can help us to understand the relationship between the features of the peptides and their activities.
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              Phytochemical Profiling of Leaf, Stem, and Tuber Parts of Solena amplexicaulis (Lam.) Gandhi Using GC-MS

              Objective. To explore the possible bioactive compounds in the methanolic extracts of leaf, stem, and tuber parts of the medicinal climber, Solena amplexicaulis, using GC-MS. Methods. GC-MS analysis of the plant extracts were performed by using GC-MS-5975C [Agilent] and mass spectra of the compounds found in the extract was matched with the data in the library of National Institute of Standards and Technology (NIST). Results. Thirty-five compounds were determined to be present in the parts studied. The active principles with their retention time, molecular formula, molecular weight, peak area, structure, category of the compounds, and activities were predicted. The most prevailing compounds were phytol (38.24%) in leaf, 4-(4-ethoxyphenyl) but-3-en-2-one (56.90%) in stem, and 9,17-octadecadienal, (Z)- (21.77%) in tuber. Conclusion. This study revealed that the species S. amplexicaulis is a good source of many bioactive compounds like terpenes, triazines, esters, alkanes, alcohols, hydrocarbons, aldehydes, amides, and so forth. That justifies the traditional usage of this species.
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                Author and article information

                Contributors
                nrkishnan@gmail.com
                mahna@tabrizu.ac.ir
                Journal
                Food Sci Nutr
                Food Sci Nutr
                10.1002/(ISSN)2048-7177
                FSN3
                Food Science & Nutrition
                John Wiley and Sons Inc. (Hoboken )
                2048-7177
                16 June 2023
                September 2023
                : 11
                : 9 ( doiID: 10.1002/fsn3.v11.9 )
                : 5304-5317
                Affiliations
                [ 1 ] Department of Biochemistry St. Peter's Institute of Higher Education and Research (SPIHER) Chennai India
                [ 2 ] Department of Food Science, College of Agriculture University of Basrah Basrah Iraq
                [ 3 ] College of Medicine University of Warith Al‐Anbiyaa Karbala Iraq
                [ 4 ] Department of Biochemistry Saveetha Medical College and Hospital, SIMATS (Deemed to be University) Chennai India
                [ 5 ] Department of Bioinformatics, Saveetha School of Engineering SIMATS (Deemed to be University) Chennai India
                [ 6 ] Pharmaceutical Chemistry Department, College of Pharmacy Al‐Ayen University Thi‐Qar Iraq
                [ 7 ] Department of Horticultural Sciences, Faculty of Agriculture University of Tabriz Tabriz Iran
                Author notes
                [*] [* ] Correspondence

                Radhakrishnan Narayanaswamy, Department of Biochemistry, Saveetha Medical College and Hospital, SIMATS (Deemed to be University), Thandalam, Chennai 602 105, Tamilnadu, India.

                Email: nrkishnan@ 123456gmail.com

                Nasser Mahna, Department of Horticultural Sciences, Faculty of Agriculture, University of Tabriz, Tabriz 5166616471, Iran.

                Email: mahna@ 123456tabrizu.ac.ir

                Author information
                https://orcid.org/0000-0001-5259-761X
                https://orcid.org/0000-0001-8808-4015
                Article
                FSN33489 FSN3-2023-03-0445.R1
                10.1002/fsn3.3489
                10494657
                37701203
                f6fb0155-1ac0-4d9f-a3c4-9816778d6a44
                © 2023 The Authors. Food Science & Nutrition published by Wiley Periodicals LLC.

                This is an open access article under the terms of the http://creativecommons.org/licenses/by/4.0/ License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.

                History
                : 22 May 2023
                : 18 March 2023
                : 24 May 2023
                Page count
                Figures: 4, Tables: 6, Pages: 14, Words: 6829
                Categories
                Original Article
                Original Articles
                Custom metadata
                2.0
                September 2023
                Converter:WILEY_ML3GV2_TO_JATSPMC version:6.3.3 mode:remove_FC converted:11.09.2023

                1‐formyl‐2,5‐dimethoxy‐6,9,10‐trimethyl‐anthracene,9,12‐octadecadienoic acid (z,z),alpha amylase inhibition,molecular docking,phoenix pusilla

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