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Computation Screening of Multi-Target Antidiabetic Properties of Phytochemicals in Common Edible Mediterranean Plants.

ABSTRACT: Diabetes mellitus is a metabolic disease and one of the leading causes of deaths worldwide. Numerous studies support that the Mediterranean diet has preventive and treatment effects on diabetes. These effects have been attributed to the special bioactive composition of Mediterranean foods. The objective of this work was to decipher the antidiabetic activity of Mediterranean edible plant materials using the DIA-DB inverse virtual screening web server. A literature review on the antidiabetic potential of Mediterranean plants was performed and twenty plants were selected for further examination. Subsequently, the most abundant flavonoids, phenolic acids, and terpenes in plant materials were studied to predict their antidiabetic activity. Results showed that flavonoids are the most active phytochemicals as they modulate the function of 17 protein-targets and present high structural similarity with antidiabetic drugs. Their antidiabetic effects are linked with three mechanisms of action, namely (i) regulation of insulin secretion/sensitivity, (ii) regulation of glucose metabolism, and (iii) regulation of lipid metabolism. Overall, the findings can be utilized to understand the antidiabetic activity of edible Mediterranean plants pinpointing the most active phytoconstituents.

SUBMITTER: Goulas V

PROVIDER: S-EPMC9269125 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature

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Computation Screening of Multi-Target Antidiabetic Properties of Phytochemicals in Common Edible Mediterranean Plants.

Goulas Vlasios V Banegas-Luna Antonio J AJ Constantinou Athena A Pérez-Sánchez Horacio H Barbouti Alexandra A

Plants (Basel, Switzerland) 20220621 13

Diabetes mellitus is a metabolic disease and one of the leading causes of deaths worldwide. Numerous studies support that the Mediterranean diet has preventive and treatment effects on diabetes. These effects have been attributed to the special bioactive composition of Mediterranean foods. The objective of this work was to decipher the antidiabetic activity of Mediterranean edible plant materials using the DIA-DB inverse virtual screening web server. A literature review on the antidiabetic poten ...[more]

PMID: 35807588

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Project description:INTRODUCTION:Pneumocystis jirovecii is a fungus that causes Pneumocystis pneumonia in HIV and other immunosuppressed patients. Treatment of Pneumocystis pneumonia with the currently available antifungals is challenging and associated with considerable adverse effects. There is a need to develop drugs against novel targets with minimal human toxicities. Histone Acetyl Transferase (HAT) Rtt109 is a potential therapeutic target in Pneumocystis jirovecii species. HAT is linked to transcription and is required to acetylate conserved lysine residues on histone proteins by transferring an acetyl group from acetyl CoA to form e-N-acetyl lysine. Therefore, inhibitors of HAT can be useful therapeutic options in Pneumocystis pneumonia. AIM:To screen phytochemicals against (HAT) Rtt109 using bioinformatics tool. MATERIALS AND METHODS:The tertiary structure of Pneumocystis jirovecii (HAT) Rtt109 was modeled by Homology Modeling. The ideal template for modeling was obtained by performing Psi BLAST of the protein sequence. Rtt109-AcCoA/Vps75 protein from Saccharomyces cerevisiae (PDB structure 3Q35) was chosen as the template. The target protein was modeled using Swiss Modeler and validated using Ramachandran plot and Errat 2. Comprehensive text mining was performed to identify phytochemical compounds with antipneumonia and fungicidal properties and these compounds were filtered based on Lipinski's Rule of 5. The chosen compounds were subjected to virtual screening against the target protein (HAT) Rtt109 using Molegro Virtual Docker 4.5. Osiris Property Explorer and Open Tox Server were used to predict ADME-T properties of the chosen phytochemicals. RESULTS:Tertiary structure model of HAT Rtt 109 had a ProSA score of -6.57 and Errat 2 score of 87.34. Structure validation analysis by Ramachandran plot for the model revealed 97% of amino acids were in the favoured region. Of all the phytochemicals subjected to virtual screening against the target protein (HAT) Rtt109, baicalin exhibited highest binding affinity towards the target protein as indicated by the Molegro score of 130.68 and formed 16 H-bonds. The ADME-T property prediction revealed that baicalin was non-mutagenic, non-tumorigenic and had a drug likeness score of 0.87. CONCLUSION:Baicalin has good binding with Rtt 109 in Pneumocystis jirovecii and can be considered as a novel and valuable treatment option for Pneumocystis pneumonia patients after subjecting it to invivo and invitro studies.

Dataset Information

Computation Screening of Multi-Target Antidiabetic Properties of Phytochemicals in Common Edible Mediterranean Plants.

Publications

Computation Screening of Multi-Target Antidiabetic Properties of Phytochemicals in Common Edible Mediterranean Plants.

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