scholarly journals In silico study of medicinal plants with cyclodextrin inclusion complex as the potential inhibitors against SARS-CoV-2 main protease (Mpro) and spike (S) receptor

2021 ◽  
pp. 100645
Author(s):  
Doni Dermawan ◽  
Bagas Adji Prabowo ◽  
Casilda Aulia Rakhmadina
Keyword(s):  
Medicinal Plants ◽  
Inclusion Complex ◽  
In Silico ◽  
Cyclodextrin Inclusion ◽  
Main Protease ◽  
In Silico Study ◽  
Cyclodextrin Inclusion Complex ◽  
Potential Inhibitors

Abstract 712: Anticancer natural compounds as potential inhibitors of novel coronavirus (COVID19) main protease: An in-silico study

2021 ◽  
Author(s):  
Amaresh Mishra ◽  
Yamini Pathak ◽  
Gourav Choudhir ◽  
Anuj Kumar ◽  
Surabhi Kirti Mishra ◽  
...  
Keyword(s):  
In Silico ◽  
Natural Compounds ◽  
Main Protease ◽  
In Silico Study ◽  
Novel Coronavirus ◽  
Potential Inhibitors

Phenolics from the heartwood of Tecoma mollis as potential inhibitors of COVID-19 virus main protease and spike proteins: An In silico study

2021 ◽  
Vol 17 (6) ◽  
pp. 278
Author(s):  
WaelMostafa Abdel-Mageed ◽  
LamyaH Al-Wahaibi ◽  
MdTabish Rehman ◽  
MuneeraS M. Al-Saleem ◽  
OmerA Basudan ◽  
...  
Keyword(s):  
In Silico ◽  
Main Protease ◽  
In Silico Study ◽  
Potential Inhibitors ◽  
Spike Proteins

scholarly journals Comprehensive Characterisation of the Ketoprofen-β-Cyclodextrin Inclusion Complex Using X-ray Techniques and NMR Spectroscopy

Molecules ◽  
2021 ◽  
Vol 26 (13) ◽  
pp. 4089
Author(s):  
Katarzyna Betlejewska-Kielak ◽  
Elżbieta Bednarek ◽  
Armand Budzianowski ◽  
Katarzyna Michalska ◽  
Jan K. Maurin
Keyword(s):  
Nmr Spectroscopy ◽  
Inclusion Complex ◽  
Crystal And Molecular Structure ◽  
Binding Constants ◽  
Nmr Studies ◽  
X Ray ◽  
Cyclodextrin Inclusion ◽  
Powder Samples ◽  
Cyclodextrin Inclusion Complex ◽  
Co Precipitation

Racemic ketoprofen (KP) and β-cyclodextrin (β-CD) powder samples from co-precipitation (1), evaporation (2), and heating-under-reflux (3) were analysed using X-ray techniques and nuclear magnetic resonance (NMR) spectroscopy. On the basis of NMR studies carried out in an aqueous solution, it was found that in the samples obtained by methods 1 and 2, there were large excesses of β-CD in relation to KP, 10 and 75 times, respectively, while the sample obtained by method 3 contained equimolar amounts of β-CD and KP. NMR results indicated that KP/β-CD inclusion complexes were formed and the estimated binding constants were approximately 2400 M−1, showing that KP is quite strongly associated with β-CD. On the other hand, the X-ray single-crystal technique in the solid state revealed that the (S)-KP/β-CD inclusion complex with a stoichiometry of 2:2 was obtained as a result of heating-under-reflux, for which the crystal and molecular structure were examined. Among the methods used for the preparation of the KP/β-CD complex, only method 3 is suitable.

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