scholarly journals Prediction of Pharmacokinetics Parameter and Molecular Docking Study of Antidiabetic Compounds from Syzygium polyanthum and Syzygium cumini

2020 ◽  
Vol 23 (6) ◽  
pp. 189-195
Author(s):  
Widia Wati ◽  
Gunawan Pamudji Widodo ◽  
Rina Herowati
Keyword(s):  
Molecular Docking ◽  
Protein Interactions ◽  
Chemical Constituents ◽  
Docking Study ◽  
Antidiabetic Activity ◽  
Pharmacokinetic Parameters ◽  
Syzygium Cumini ◽  
Molecular Docking Study ◽  
Pharmacokinetic Properties ◽  
Poor Absorption

Syzygium polyanthum leaf extract and Syzygium cumini herbs extract have been reported to have antidiabetic activity. This study aimed to predict the molecular target of chemical constituents of S. polyanthum and S. cumini as well as study their interactions with various macromolecular targets of an antidiabetic agent. Molecular docking of all ligands was studied using the Autodock Vina program in PyRx, and the results are presented as binding affinity values (kcal/mol) of ligand against the protein. PyMOL is used to visualize the 3D molecular of docked conformation and ligand-protein interactions. The predicted pharmacokinetic parameters were obtained by SwissADME. Delphinidin-3-gentiobioside and isoquercitrin are predicted to have good interaction with DPP-4 and α-glucosidase, respectively. However, they are predicted to have poor absorption properties. Quercetin and kaempferol are predicted to have good interaction with PTP1B and glucokinase and showed good pharmacokinetic properties.

Pyridine and Benzoisothiazole Decorated Vanillin Chalcones: Synthesis, Antimicrobial, Antioxidant, Molecular Docking Study and ADMET Properties

2020 ◽  
Vol 17 (5) ◽  
pp. 367-381
Author(s):  
Pintu Pathare ◽  
Sunil Tekale ◽  
Rafique Shaikh ◽  
Manoj Damale ◽  
Jaiprakash Sangshetti ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Antioxidant Activities ◽  
Radical Scavenging ◽  
Docking Study ◽  
Docking Studies ◽  
Pharmacokinetic Parameters ◽  
Molecular Docking Study ◽  
Antimicrobial Drugs ◽  
Discovery Studio ◽  
Pharmacokinetic Properties

Background: The search for new antimicrobial drugs is a never ending task due to microbial resistance to the existing drugs. Antioxidants are essential to prevent free radical reactions which lead to chronic diseases to human kind. Objective: The present studies were aimed to synthesis, characterization, antimicrobial and antioxidant activities of pyridine and benzoisothiazole decorated chalcones. Materials and Methods: FTIR spectra were recorded using KBr pellets on Shimadzu FT-IR spectrophotometer. 1H and 13C NMR spectra were recorded on Bruker 400 MHz spectrometer. Antimicrobial activity of the synthesized chalcones was found to be good against diffenet bacterial and fungal strains. Antioxidant activity was studied in terms of 2,2-diphenyl-1-picrylhydrazyl, hydroxyI and superoxide radical scavenging activities. Molecular docking was studied using Discovery Studio Visualizer Software, version 16 whereas Autodock Vina program was used to predict toxicity profile of the compounds using FAFDrugs2 predictor. Results: The compounds 5c, 5d & 6c showed good antioxidant activities. The insilico molecular docking study supports the experimental results and demonstrated that the chalcones 5d, 6a and 7a are the most active among the synthesized derivatives. Conclusion: Prediction of pharmacokinetic parameters and molecular docking studies suggest that the synthesized chalcones have good pharmacokinetic properties to act as lead molecules in the drug discovery process.

scholarly journals Characterization of Possible α-Glucosidase Inhibitors from Trigonella stellata Extract Using LC–MS and In Silico Molecular Docking

Plants ◽  
2022 ◽  
Vol 11 (2) ◽  
pp. 208
Author(s):  
Ahlam Elwekeel ◽  
Dalia El Amir ◽  
Enas I. A. Mohamed ◽  
Elham Amin ◽  
Marwa H. A. Hassan ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Study ◽  
Docking Studies ◽  
Antidiabetic Activity ◽  
Flavonoid Glycosides ◽  
Total Phenolic ◽  
Cytotoxic Activities ◽  
Alcoholic Extract ◽  
Molecular Docking Study

The current study accentuates the significance of performing the multiplex approach of LC-HRESIMS, biological activity, and docking studies in drug discovery, taking into consideration a review of the literature. In this regard, the investigation of antioxidant and cytotoxic activities of Trigonella stellata collected from the Egyptian desert revealed a significant antioxidant capacity using DPPH with IC50 = 656.9 µg/mL and a moderate cytotoxicity against HepG2, MCF7, and CACO2, with IC50 values of 53.3, 48.3, and 55.8 µg/mL, respectively. The evaluation of total phenolic and flavonoid contents resulted in 32.8 mg GAE/g calculated as gallic acid equivalent and 5.6 mg RE/g calculated as rutin equivalent, respectively. Chemical profiling of T. stellata extract, using LC-HRESIMS analysis, revealed the presence of 15 metabolites, among which eleven compounds were detected for the first time in this species. Interestingly, in vitro testing of the antidiabetic activity of the alcoholic extract noted an α-glucosidase enzyme inhibitory activity (IC50 = 559.4 µg/mL) better than that of the standard Acarbose (IC50 = 799.9 µg/mL), in addition to a moderate inhibition of the α-amylase enzyme (IC50 = 0.77 µg/mL) compared to Acarbose (IC50 = 0.21 µg/mL). α-Glucosidase inhibition was also virtualized by binding interactions through the molecular docking study, presenting a high binding activity of six flavonoid glycosides, as well as the diterpenoid compound graecumoside A and the alkaloid fenugreekine. Taken together, the conglomeration of LC-HRESIMS, antidiabetic activity, and molecular docking studies shed light on T. stellata as a promising antidiabetic herb.

scholarly journals An Antioxidant Potential, Quantum-Chemical and Molecular Docking Study of the Major Chemical Constituents Present in the Leaves of Curatella americana Linn

2018 ◽  
Vol 11 (3) ◽  
pp. 72 ◽  
Author(s):  
Mayara Teles Fujishima ◽  
Nayara Silva ◽  
Ryan Ramos ◽  
Elenilze Batista Ferreira ◽  
Kelton Santos ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Xanthine Oxidase ◽  
Quantum Chemical ◽  
Binding Free Energy ◽  
Chemical Constituents ◽  
Docking Study ◽  
Antioxidant Potential ◽  
Molecular Docking Study ◽  
Hydroalcoholic Extract ◽  
Curatella Americana

Reactive oxygen species (ROS) are continuously generated in the normal biological systems, primarily by enzymes as xanthine oxidase (XO). The inappropriate scavenging or inhibition of ROS has been considered to be linked with aging, inflammatory disorders, and chronic diseases. Therefore, many plants and their products have been investigated as natural antioxidants for their potential use in preventive medicine. The leaves and bark extracts of Curatella americana Linn. were described in scientific research as anti-inflammatory, vasodilator, anti-ulcerogenic, and hypolipidemic effects. So, the aim of this study was to evaluate the antioxidant potentials of leaf hydroalcoholic extract from C. americana (HECA) through the scavenging DPPH assay and their main chemical constituents, evaluated by the following quantum chemical approaches (DFT B3LYP/6-31G**): Maps of Molecular Electrostatic Potential (MEP), Frontier Orbital’s (HOMO and LUMO) followed by multivariate analysis and molecular docking simulations with the xanthine oxidase enzyme. The hydroalcoholic extract showed significant antioxidant activity by free radical scavenging probably due to the great presence of flavonoids, which were grouped in the PCA and HCA analysis with the standard gallic acid. In the molecular docking study, the compounds studied presented the binding free energy (ΔG) values close each other, due to the similar interactions with amino acids residues at the activity site. The descriptors Gap and softness were important to characterize the molecules with antioxidant potential by capturing oxygen radicals.

scholarly journals Acetylcholinesterase and Cytotoxic Activity of Chemical Constituents of Clutia lanceolata Leaves and its Molecular Docking Study

2016 ◽  
Vol 6 (6) ◽  
pp. 267-278 ◽  
Author(s):  
Mehtab Parveen ◽  
Faheem Ahmad ◽  
Ali Mohammed Malla ◽  
Shaista Azaz ◽  
Mahboob Alam ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Cytotoxic Activity ◽  
Chemical Constituents ◽  
Docking Study ◽  
Molecular Docking Study

scholarly journals Molecular Docking, Pharmacokinetic Properties and  Toxicity  Studies of  Novel Folate Conjugated To α-Tocopherol via Peptide Bond

2021 ◽  
Author(s):  
Shams H. Abdel-Hafez ◽  
Adil A. Gobouri ◽  
Anber. F. Mohammed ◽  
Mostafa A. Hussein
Keyword(s):  
Molecular Docking ◽  
Folic Acid ◽  
Anticancer Agents ◽  
Folate Receptor ◽  
Peptide Bond ◽  
Docking Study ◽  
Proton Nuclear Magnetic Resonance ◽  
Molecular Docking Study ◽  
Pharmacokinetic Properties ◽  
Human Folate Receptor

Abstract A novel folate conjugated to α-tocopherol (VAF) via peptide bond was Successfully synthesized by using three components vitamin e (α-tocopherol), chloro acetamide and folic acid under mild and simple conditions. The new synthesized compound was characterized by proton nuclear magnetic resonance 1H NMR, 13H NMR and Fourier transform infrared (FT-IR) analysis. A molecular docking study for targeted compound (VAF ) was performed and showed growth-inhibitory activity towards the human folate receptor alpha (FRα) that may affectively the folate uptake by cancer cells. Further, The predicted pharmacokinetic properties and toxicity of the compound (VAF) and folic acid (F) were determined using a statistical analysis (ADMET). It was suggested that pharmacokinetic properties of compound (VAF) represents a promising drug and used as anticancer agents.

In Vitro Antioxidant, Antimicrobial and Molecular Docking Studies of Fosphenytoin and Regadenoson Impurities

2020 ◽  
Vol 8 (1) ◽  
pp. 63-69
Author(s):  
S. Sathiyanarayanan ◽  
◽  
C.S. Venkatesan ◽  
S. Kabilan ◽  
◽  
...  
Keyword(s):  
Molecular Docking ◽  
Drug Product ◽  
Active Pharmaceutical Ingredient ◽  
Docking Study ◽  
Docking Studies ◽  
Molecular Docking Study ◽  
Gaba A ◽  
Pharmacokinetic Properties ◽  
Approved Drugs

Regadenoson and Fosphenytoin are USFDA approved drugs which is used for coronary vasodilator and convulsive status epileptics respectively. It is quite natural that low levels of reagents or side products are present in the final active pharmaceutical ingredient (API) or drug product as impurities. Such impurities may have unwanted toxicities, including genotoxicity and carcinogenicity. Hence, it is important to study on impurities present in both the drugs. There are 9 impurities were identified from both drugs and studied pharmacokinetic properties using Qikprop module from Schrödinger software. From the 9 compounds of both the drug’s impurities, 5 compounds obey the Lipinski rule of five and the remaining compounds are having 1 to 3 penalties. All the compounds were subjected to molecular docking study with thermo stabilised HUMAN A2A Receptor with adenosine bound protein (PDB ID: 2YDO) for regadenoson impurities and fosphenytoin impurities were docked with Human GABA-A receptor alpha1-beta2-gamma2 subtype in complex with GABA and flumazenil, conformation A protein (PDB id: 6D6U). All the compounds are showed very good interaction with docked proteins. Further selected compound subjected to in vitro Antibacterial (Gram positive, Gram negative), Antifungal and Antioxidant (DPPH and FRAP) studies.

scholarly journals In silico Assessment and Molecular Docking Studies of Some Phyto-Triterpenoid for Potential Disruption of Mortalin-p53 Interaction

Processes ◽  
2021 ◽  
Vol 9 (11) ◽  
pp. 1983
Author(s):  
Minh Quan Pham ◽  
Thuy Huong Le Thi ◽  
Quoc Long Pham ◽  
Le Thi Le ◽  
Huy Toan Dao ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Transcriptional Activation ◽  
Docking Study ◽  
Docking Studies ◽  
Common Type ◽  
Inhibition Activity ◽  
Molecular Docking Study ◽  
Chemotherapy Drugs ◽  
Anti Cancer ◽  
Pharmacokinetic Properties

Human hepatocellular carcinoma (HCC), the most common type of liver cancer, represents the second most common cause of death from cancer worldwide. The high toxicity and side effects of some cancer chemotherapy drugs increase the demand for new anti-cancer drugs from natural products. Mortalin/mtHsp70, a stress response protein, has been reported to contribute to the process of carcinogenesis in several ways, including the inhibition of the transcriptional activation of p53. This study conducted a molecular docking study of 41 phyto triterpenes originated from Vietnamese plants for potential Mortalin inhibition activity. Nine compounds were considered as promising inhibitors based on the analysis of binding affinity and drug-like and pharmacokinetic properties.

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