scholarly journals Molecular Docking Studies on Phenolic Constituents of Anethum graveolens L. Seed Extracts

2021 ◽  
pp. 119-128
Author(s):  
Paul Andrei Negru ◽  
Sanda Rodica Bota ◽  
Oana Delia Stanasel ◽  
Cristian Felix Blidar ◽  
Georgeta Serban
Keyword(s):  
Antioxidant Activity ◽  
Molecular Docking ◽  
Docking Studies ◽  
Autodock Vina ◽  
Anethum Graveolens ◽  
Inhibitory Potency ◽  
Molecular Docking Studies ◽  
Discovery Studio ◽  
Phenolic Constituents ◽  
Seed Extracts

Background: There are studies indicating that aqueous or hydroalcoholic dill extracts showed higher antioxidant activity compared to other fractions. Molecular docking studies would be relevant to get information on the mechanism of action of the phenolic constituents of Anethum graveolens seed extracts as bioactive compounds. Methodology: In order to perform the docking studies of antioxidant activity of phenolic constituents of Anethum graveolens seed extracts, BIOVIA Discovery Studio and AutoDock Vina software were used. Results: The orientation of flavonoids within Hck and CYP2C9 binding sites has been shown to be the main reason for their inhibitory potency. Conclusion: Molecular docking studies indicate that the compounds identified interact with the target enzymes Hck and CYP2C9 at molecular level through their condensed ring systems and hydroxyl substituents and therefore support the antioxidant capacity of the studied phenolic compounds.

scholarly journals MOLECULAR DOCKING STUDIES AND BIOACTIVITY OF VARIOUS BENZILIC ACIDS AND ITS ANALOGS

2018 ◽  
Vol 11 (8) ◽  
pp. 463
Author(s):  
Sudha R ◽  
Charles C Kanakam ◽  
Nithya G
Keyword(s):  
Antioxidant Activity ◽  
Molecular Docking ◽  
Cell Growth ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Discovery Studio ◽  
Docking Program ◽  
Potential Activity ◽  
Further Development ◽  
Antibacterial And Antioxidant Activity

Objective: Various benzilic acids and its analogs have been synthesized using the protocol, obtain good to exceptional yield and their biological activity, and its docking studies have been discussed.Methods: Molecular docking studies were performed by discovery studio - LibDock docking program. To determine the cytotoxic effects, we used an MTT viability assay.Results: The results showed that cell growth is significantly lower in extract treated cells compared to untreated control. The effect of inhibition of cell growth was shown in different concentration dosages for cytotoxic, antibacterial, and antioxidant activity in vitro.Conclusion: From the antibacterial results prove that the synthesized compounds showed the potential activity. These remarks may give the encouragement of further development of our research in this field. The antioxidant activity was also performed for the compound benzilic acid and its substituted analogs.

2-Acetyl-4-aminoresorcinol derivatives: synthesis, antioxidant activity and molecular docking studies

2018 ◽  
Vol 27 (4) ◽  
pp. 1186-1197 ◽  
Author(s):  
María A. Guerra-Vargas ◽  
Martha C. Rosales-Hernández ◽  
Nadhynee Martínez-Fonseca ◽  
Itzia Padilla-Martínez ◽  
Yadira Fonseca-Sabater ◽  
...  
Keyword(s):  
Antioxidant Activity ◽  
Molecular Docking ◽  
Docking Studies ◽  
Molecular Docking Studies

scholarly journals Synthesis and Molecular Docking Studies of Coumarinyl Thiazole as Cell Division Protein Kinase 2 Inhibitor

2019 ◽  
Vol 31 (11) ◽  
pp. 2453-2456
Author(s):  
J. Brindha ◽  
T.F. Abbs Fen Reji
Keyword(s):  
Molecular Docking ◽  
Cell Division ◽  
Protein Kinase ◽  
Screening Tool ◽  
Docking Study ◽  
Docking Studies ◽  
Autodock Vina ◽  
Molecular Docking Study ◽  
Molecular Docking Studies ◽  
Cell Division Protein

A series of 2-alkylamino-4-(3-coumarinyl)thiazoles were synthesized, characterized and evaluated their anticancer activity through molecular docking studies. Cell division protein kinase 2 (PDB code: 1KE9) is selected as a target and the compounds which obeys Lipinski rule of five is selected as a ligand. Molecular docking study is carried out using AutoDock Vina in PyRx virtual screening tool. This study revealed that all the compounds are active against the molecular target and compounds 5a and 5c have the highest docking score.

scholarly journals MOLECULAR DOCKING STUDIES ON SCREENING AND ASSESSMENT OF SELECTED BIOFLAVONOIDS AS POTENTIAL INHIBITORS OF COVID-19 MAIN PROTEASE

2020 ◽  
pp. 174-178
Author(s):  
SHAILENDRA SANJAY SURYAWANSHI ◽  
POOJA BHAVAKANA JAYANNACHE ◽  
RAJKUMAR SANJAY PATIL ◽  
PALLED MS ◽  
ALEGAON SG
Keyword(s):  
Molecular Docking ◽  
Treatment Options ◽  
Docking Studies ◽  
Binding Energies ◽  
Molecular Docking Studies ◽  
Discovery Studio ◽  
Main Protease ◽  
Potential Inhibitors ◽  
Binding Energy Calculations ◽  
Native Ligand

Objectives: The objective of the study was to screen and assess the selected bioactive bioflavonoids in medicinal plants as potential coronaviruses (CoV) main protease (Mpro) inhibitors using molecular docking studies. Methods: We have investigated several bioflavonoids which include apigenin, galangin, glycitein, luteolin, morin, naringin, resveratrol, and rutin. Nelfinavir and lopinavir were used as standard antiviral drugs for comparison. Mpro was docked with selected compounds using PyRx 0.8 and docking was analyzed by PyRx 0.8 and Biovia Discovery Studio 2019. Results: The binding energies obtained from the docking of 6LU7 with native ligand, nelfinavir, lopinavir, apigenin, galangin, glycitein, luteolin, morin, naringin, resveratrol, and rutin were found to be −7.4, −8.3, −8.0, −7.8, −7.3, −7, −7.4, −7.6, −7.8, −6.9, and −9 kcal/mol, respectively. Conclusion: From the binding energy calculations, we can conclude that nelfinavir and lopinavir may represent potential treatment options and apigenin, galangin, glycitein, luteolin, morin, naringin, resveratrol, and rutin found to possess the best inhibitors of CoV disease-19 main protease.

scholarly journals Preliminary Phytochemical Screening and Bioactive Compounds of Swietenia macrophylla Seed Support T1DM and T2DM

2021 ◽  
Vol 7 (1) ◽  
pp. 267-271
Author(s):  
M. Chandrabalan Kamaraj ◽  
Ramakrishnan Akshaya ◽  
Dandapani Sudhakaran Iyer
Keyword(s):  
Antioxidant Activity ◽  
Molecular Docking ◽  
Free Radical ◽  
Radical Scavenging ◽  
Docking Studies ◽  
Free Radical Scavenging ◽  
Seed Extract ◽  
Phytochemical Screening ◽  
Swietenia Macrophylla ◽  
Molecular Docking Studies

The purpose of this study was to investigate the antidiabetic effect of phytocompounds from Swietenia macrophylla seed using preliminary phytochemical screening, invitro antioxidant activity and molecular docking studies. The powdered seed extract of Swietenia macrophylla was to investigate the phytochemical screening exhibited the presence of alkaloid, phenols, tannins, flavonoids, terpenoids, steroids, carbohydrates, amino acids and proteins as major active constituents. The antioxidant activity of Swietenia macrophylla seed was evaluated by DPPH free radical scavenging assay. Rutin was used as a reference compound. The Swietenia macrophylla seed exhibited 56.0471% of free radical scavenging activity as compared with rutin. The molecular docking studies performed by using molecular docking server online respectively in which the antidiabetic target namely glutamine:fructose-6-phosphate amidotransferase (GFAT) (PDB id: 2ZJ3) have a potential interaction with swietenine, swietenolide, β-sitosterol, and fucosterol. In this study, the protein glutamine:fructose-6-phosphate amidotransferase (GFAT) was used from its structure perspectives. Its primary and secondary structures were evaluated using online tools. Its role in antidiabetic was assessed by molecular docking the compounds present in the seed extract of Swietenia macrophylla assayed by GC-MS analysis. This in-silico study demonstrates the interactions of active components of Swietenia macrophylla against Type I and Type II diabetes.

scholarly journals Design, Synthesis, Biological Evaluation, 2D-QSAR Modeling, and Molecular Docking Studies of Novel 1H-3-Indolyl Derivatives as Significant Antioxidants

2021 ◽  
Vol 22 (19) ◽  
pp. 10396
Author(s):  
Maged A. Aziz ◽  
Wesam S. Shehab ◽  
Ahmed A. Al-Karmalawy ◽  
Ahmed F. EL-Farargy ◽  
Magda H. Abdellattif
Keyword(s):  
Antioxidant Activity ◽  
Ascorbic Acid ◽  
Molecular Docking ◽  
Sulfonic Acid ◽  
High Efficiency ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Qsar Modeling ◽  
Molecular Docking Studies ◽  
2D Qsar

Novel candidates of 3-(4-(thiophen-2-yl)-pyridin/pyran/pyrimidin/pyrazol-2-yl)-1H-indole derivatives (2–12) were designed by pairing the pyridine/pyrane/pyrimidine/pyrazole heterocycles with indole and thiophene to investigate their potential activities as (2,2′-azinobis (3-ethylbenzothiazoline-6-sulfonic acid) inhibitors. The purpose of these derivatives’ modification is to create high-efficiency antioxidants, especially against ABTS, as a result of the efficiency of this set of key heterocycles in the inhibition of ROS. Herein, 2D QSAR modeling was performed to recommend the most promising members for further in vitro investigations. Furthermore, the pharmacological assay for antioxidant activity evaluation of the yielded indole-based heterocycles was tested against ABTS (2,2′-azinobis (3-ethylbenzothiazoline-6-sulfonic acid); by utilizing ascorbic acid as the standard. Candidate 10 showed higher antioxidant activity (IC50 = 28.23 μg/mL) than ascorbic acid itself which achieved (IC50 = 30.03 μg/mL). Moreover, molecular docking studies were performed for the newly designed and synthesized drug candidates to propose their mechanism of action as promising cytochrome c peroxidase inhibitors compared to ascorbic acid as a reference standard. Our findings could be promising in the medicinal chemistry scope for further optimization of the newly designed and synthesized compounds regarding the introduced structure-activity relationship study (SAR) in order to get a superior antioxidant lead compound in the near future.

scholarly journals In silico molecular docking studies of some phytochemicals against peroxisome-proliferator activated receptor gamma (PPAR-γ)

2018 ◽  
Vol 5 (2) ◽  
pp. 001-005
Author(s):  
H. A. Ahmed ◽  
I. Y. Alkali
Keyword(s):  
Molecular Docking ◽  
Insulin Sensitivity ◽  
Binding Affinity ◽  
Docking Studies ◽  
Peroxisome Proliferator ◽  
Autodock Vina ◽  
Peroxisome Proliferator Activated Receptor ◽  
Standard Drug ◽  
Molecular Docking Studies ◽  
Ppar Γ

Peroxisome Proliferator-Activated Receptor-γ (PPAR-γ) is a ligand-activated transcription factor and a member of the nuclear receptor superfamily that regulate the gene expression of proteins involved in glucose, lipid metabolism, adipocyte proliferation and differentiation and insulin sensitivity. Thiazolidinediones (TZDs) are one important class of synthetic agonists of PPAR-γ. TZDs are antidiabetic agents that target adipose tissue and improve insulin sensitivity, and they are currently being used in the treatment of type 2 diabetes. The study was carried out in order to discover new phytochemicals that have the ability to stimulate the PPAR-γ using molecular docking studies. AutoDock vina was used as molecular-docking tool in order to carry out the docking simulations. Nine phytochemicals namely plumbagin, quercetin, isovitexin, mangiferin, syringin, lupe-20-ene-3-one, purine 2, 6-dione, diosmetin and β sitosterol and pioglitazone a standard drug were docked against PPAR-γ using AutoDock vina and the results were analyzed using binding affinity. The results revealed that the compounds have significant binding affinity towards the PPAR-γ comparable to pioglitazone the standard drug. Based on the findings of this study these phytochemicals can serve as source of antidiabetic drugs via the mechanism of inhibition of PPAR-γ.

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