Chemical Constituents of Artemisia Annua are Potent Inhibitors of Alpha-Amylase in Type II Diabetes

Dilshad, Erum; Mehmood, Farkhanda; Tariq, Rida; Munir, Anum; Fazal, Sahar

doi:10.37185/lns.1.1.194

Cited by 3 publications

(2 citation statements)

References 6 publications

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“…The computational codes of the molecular targets were obtained from PubChem and Protein DataBank. Macromolecule sterilization, water, drug residues and foreign substances in it were cleaned with the software (Dilshad et al, 2022 ). Macromolecule + lıgand interactions were evaluated locally using gridbased atomic a nity potentials.…”

Section: Molecular Docking Studiesmentioning

confidence: 99%

WITHDRAWN: Synthesis, characterization and computational studies of 2-amino-4-substituted thiazoles, their divalent nickel and cobalt complexes and molecular docking studies of their ligands as potent μ-opioid receptor agonists

Sarikavakli

Söyleyici

Erol

et al. 2022

Preprint

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In this study, some 2-amino-4-substituted thiazole derivatives (TH1-TH5) and ligands (L1H and L2H) were synthesized from the reaction of TH1 and TH3 with 2-hydroxybenzaldehyde which were complexed with divalent nickel and cobalt chloride salts to yield complexes: Ni(L1H)2, Co(L1H)2, Ni(L2H)2 and Co(L2H)2. The structure of the compounds was established on the basis of analytical and spectral (1H NMR, 13C NMR and FTIR) data. Computational studies of the derivatives and molecular docking of the ligands were done to establish the potential of the ligands as µ-opioid receptor agonists. The derivatives were successfully synthesized and the total and relative total energies of the tautomeric forms indicated that the enol-imine form was the most stable, which was consistent with NMR results. Molecular docking showed that ligand L1H had the best binding energy (-6.81 Kcal/mol) with an inhibition constant of 10.25. The molecular docking results offer an insight on the structural basis for the comprehension of ligand-binding with µ-opioid receptor which can be harnessed for guiding analgesic drug design based on these derivatives.

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Section: Molecular Docking Studiesmentioning

confidence: 99%

WITHDRAWN: Synthesis, characterization and computational studies of 2-amino-4-substituted thiazoles, their divalent nickel and cobalt complexes and molecular docking studies of their ligands as potent μ-opioid receptor agonists

Sarikavakli

Söyleyici

Erol

et al. 2022

Preprint

View full text Add to dashboard Cite

show abstract

“…Compounds were further screened based on drug score, drug likeliness, and toxicity. The potential success of a compound depends on its ADMET properties which were tested using pkCSM, a tool that helps to find the ADMET properties of the compounds [20].…”

Section: Retrieval Of the Chemical Structure Of Ligandsmentioning

confidence: 99%

Identification of Anti-inflammatory Metabolites from Trigonella foenum-greacum using Computational Approaches

Dilshad

Maaz

Suliman

et al. 2022

CTO

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Human disease prevalence has increased as a result of modern lifestyles, stress, and toxic waste. Worldwide, researchers aim to discover therapeutic compounds which may cure and prevent the onset of diseases. So, this study was planned to discover potential anti-inflammatory metabolites from Trigonella foenum-graecum. It is an annual plant within the family Fabaceae. This plant is used as a spice throughout the world and has many beneficial medicinal effects. It is commonly grown in Pakistan, India, and some Middle Eastern countries. Ten bioactive compounds representative of all classes, namely alkaloid, flavonoid, phytic acid, 4-hydroxy isoleucine, sapogenin, quercetin, trigonelline, tricin, naringenin, and flavonol were selected. Molecular docking of these ligands was carried out against drug targets namely cyclooxygenase-2, Human Neutrophil Elastase (HNE), microsomal PGES-2, and tyrosinase by using CB Dock and AMDock software. Further refining by screening filters produced sapogenin as the lead compound. All the visualization analysis and interaction studies were performed using PyMol molecular visualization tool and Ligplot+. Celebrex was used as the standard for comparison. The comparison between sapogenin and Celebrex showed that the former is much more active than the standard drug. This is a novel finding. So, it might be explored further as a drug candidate to treat chronic inflammatory diseases in the future.

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Molecular Screening of Bioactive Compounds of Garlic for Therapeutic Effects against COVID-19

et al. 2023

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An outbreak of pneumonia occurred on December 2019 in Wuhan, China, which caused a serious public health emergency by spreading around the globe. Globally, natural products are being focused on more than synthetic ones. So, keeping that in view, the current study was conducted to discover potential antiviral compounds from Allium sativum. Twenty-five phytocompounds of this plant were selected from the literature and databases including 3-(Allylsulphinyl)-L-alanine, Allicin, Diallyl sulfide, Diallyl disulfide, Diallyl trisulfide, Glutathione, L-Cysteine, S-allyl-mercapto-glutathione, Quercetin, Myricetin, Thiocysteine, Gamma-glutamyl-Lcysteine, Gamma-glutamylallyl-cysteine, Fructan, Lauricacid, Linoleicacid, Allixin, Ajoene, Diazinon Kaempferol, Levamisole, Caffeicacid, Ethyl linoleate, Scutellarein, and S-allylcysteine methyl-ester. Virtual screening of these selected ligands was carried out against drug target 3CL protease by CB-dock. Pharmacokinetic and pharmacodynamic properties defined the final destiny of compounds as drug or non-drug molecules. The best five compounds screened were Allicin, Diallyl Sulfide, Diallyl Disulfide, Diallyl Trisulfide, Ajoene, and Levamisole, which showed themselves as hit compounds. Further refining by screening filters represented Levamisole as a lead compound. All the interaction visualization analysis studies were performed using the PyMol molecular visualization tool and LigPlot+. Conclusively, Levamisole was screened as a likely antiviral compound which might be a drug candidate to treat SARS-CoV-2 in the future. Nevertheless, further research needs to be carried out to study their potential medicinal use.

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Chemical Constituents of Artemisia Annua are Potent Inhibitors of Alpha-Amylase in Type II Diabetes

Cited by 3 publications

References 6 publications

WITHDRAWN: Synthesis, characterization and computational studies of 2-amino-4-substituted thiazoles, their divalent nickel and cobalt complexes and molecular docking studies of their ligands as potent μ-opioid receptor agonists

WITHDRAWN: Synthesis, characterization and computational studies of 2-amino-4-substituted thiazoles, their divalent nickel and cobalt complexes and molecular docking studies of their ligands as potent μ-opioid receptor agonists

Identification of Anti-inflammatory Metabolites from Trigonella foenum-greacum using Computational Approaches

Molecular Screening of Bioactive Compounds of Garlic for Therapeutic Effects against COVID-19

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