Molecular docking and DFT studies of a series of tetrazole derivatives and computational studies of Fe3O4@Phenyl phosphate creatine

2021 ◽  
Vol 1238 ◽  
pp. 130389
Author(s):  
Farzane Pazoki ◽  
Razieh Esfandiarpour ◽  
Fatemeh Mohsenzadeh ◽  
Fahimeh Mohammadpanah ◽  
Akbar Heydari
Keyword(s):  
Molecular Docking ◽  
Computational Studies ◽  
Dft Studies ◽  
Phenyl Phosphate ◽  
Tetrazole Derivatives

scholarly journals Bioactive Antidiabetic Flavonoids from the Stem Bark of Cordia dichotoma Forst.: Identification, Docking and ADMET Studies

Molbank ◽  
10.3390/m1234 ◽  
2021 ◽  
Vol 2021 (2) ◽  
pp. M1234
Author(s):  
Nazim Hussain ◽  
Bibhuti Bhushan Kakoti ◽  
Mithun Rudrapal ◽  
Khomendra Kumar Sarwa ◽  
Ismail Celik ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Binding Affinity ◽  
Mass Spectroscopy ◽  
Column Chromatography ◽  
Stem Bark ◽  
Antidiabetic Activity ◽  
Bark Extract ◽  
Computational Studies ◽  
Autodock Vina ◽  
Online Tool

Cordia dichotoma Forst. (F. Boraginaceae) has been traditionally used for the management of a variety of human ailments. In our earlier work, the antidiabetic activity of methanolic bark extract of C. dichotoma (MECD) has been reported. In this paper, two flavonoid molecules were isolated (by column chromatography) and identified (by IR, NMR and mass spectroscopy/spectrometry) from the MECD with an aim to investigate their antidiabetic effectiveness. Molecular docking and ADMET studies were carried out using AutoDock Vina software and Swiss ADME online tool, respectively. The isolated flavonoids were identified as 3,5,7,3′,4′-tetrahydroxy-4-methoxyflavone-3-O-L-rhamnopyranoside and 5,7,3′-trihydroxy-4-methoxyflavone-7-O-L-rhamnopyranoside (quercitrin). Docking and ADMET studies revealed the promising binding affinity of flavonoid molecules for human lysosomal α-glucosidase and human pancreatic α-amylase with acceptable ADMET properties. Based on computational studies, our study reports the antidiabetic potential of the isolated flavonoids with predictive pharmacokinetics profile.

scholarly journals Novel 1,2,3‐Triazole Derivatives as Potential Inhibitors against Covid‐19 Main Protease: Synthesis, Characterization, Molecular Docking and DFT Studies

2021 ◽  
Vol 6 (14) ◽  
pp. 3468-3486
Author(s):  
Mohamed Reda Aouad ◽  
Daoud J. O. Khan ◽  
Musa A. Said ◽  
Nadia S. Al‐Kaff ◽  
Nadjet Rezki ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Dft Studies ◽  
Triazole Derivatives ◽  
Main Protease ◽  
Potential Inhibitors

scholarly journals Thermodynamic Studies of Interactions between Sertraline Hydrochloride and Randomly Methylated β-Cyclodextrin Molecules Supported by Circular Dichroism Spectroscopy and Molecular Docking Results

2021 ◽  
Vol 22 (22) ◽  
pp. 12357
Author(s):  
Sylwia Belica-Pacha ◽  
Mateusz Daśko ◽  
Vyacheslav Buko ◽  
Ilya Zavodnik ◽  
Katarzyna Miłowska ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Circular Dichroism ◽  
Atmospheric Pressure ◽  
Association Constant ◽  
Circular Dichroism Spectroscopy ◽  
Titration Calorimetry ◽  
Computational Studies ◽  
K Value ◽  
Sertraline Hydrochloride ◽  
Circular Dichroïsm

The interaction between sertraline hydrochloride (SRT) and randomly methylated β-cyclodextrin (RMβCD) molecules have been investigated at 298.15 K under atmospheric pressure. The method used—Isothermal Titration Calorimetry (ITC) enabled to determine values of the thermodynamic functions like the enthalpy (ΔH), the entropy (ΔS) and the Gibbs free energy (ΔG) of binding for the examined system. Moreover, the stoichiometry coefficient of binding (n) and binding/association constant (K) value have been calculated from the experimental results. The obtained outcome was compared with the data from the literature for other non-ionic βCD derivatives interacting with SRT and the enthalpy-entropy compensation were observed and interpreted. Furthermore, the connection of RMβCD with SRT was characterized by circular dichroism spectroscopy (CD) and complexes of βCD derivatives with SRT were characterized through the computational studies with the use of molecular docking (MD).

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