scholarly journals Analysis of Novel C-X-C Chemokine Receptor Type 4 (CXCR4) Inhibitors from Hexane Extract of Euclea crispa (Thunb.) Leaves by Chemical Fingerprint Identification and Molecular Docking Analysis

2018 ◽  
Vol 10 (2) ◽  
pp. 173-177 ◽  
Author(s):  
Chella Perumal Palanisamy ◽  
Anofi Omotayo Tom Ashafa
Keyword(s):  
Molecular Docking ◽  
Chemokine Receptor ◽  
Hexane Extract ◽  
Fingerprint Identification ◽  
Receptor Type ◽  
Docking Analysis ◽  
Chemical Fingerprint ◽  
Molecular Docking Analysis

scholarly journals Molecular docking analysis and evaluation of the antibacterial and antioxidant activities of the constituents of Ocimum cufodontii

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Muhdin Aliye ◽  
Aman Dekebo ◽  
Hailemichael Tesso ◽  
Teshome Abdo ◽  
Rajalakshmanan Eswaramoorthy ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Essential Oil ◽  
Hydrophobic Interactions ◽  
Antioxidant Activities ◽  
Reducing Power ◽  
Principal Component ◽  
Inhibition Zone ◽  
Hexane Extract ◽  
Docking Analysis ◽  
Molecular Docking Analysis

AbstractOcimum cufodontii ((Lanza) A.J.Paton) has been traditionally used in Ethiopia against bacteria. The extracts of the leaves and roots of O. cufodontii after silica gel column chromatography furnished compounds 1–5, compounds 3 and 4 are new natural products. The oil from the hydro-distillation of the leaves, after analyzed with GC–MS, has led to the identification of β-caryophyllene as a principal component, suggesting the essential oil as medicine and spices to enhance the taste of food. The constituents of O. cufodontii were assessed for their antibacterial activity against E. coli, K. pneumonia, S. typhymurium and S. aureus. The best activity was displayed against S. aureus by the hexane extract of the roots, compound 4, and the essential oil with an inhibition zone of 17, 15, and 19 mm, respectively. Molecular docking analysis revealed that compound 1 has better docking efficiency and forms hydrophobic interactions with five amino acids (ARG192, PHE196, GLU185, GLU193, and LYS189). This suggests that the compounds may act as potential inhibitors of DNA gyrase. The constituents were also assessed for their antioxidant activities using DPPH, ferric thicyanate and ferric reducing power assay. The hexane extracts of the roots inhibited the DPPH radical and peroxide formation by 90.5 and 83%, respectively, suggesting the potential of the extract as an antioxidant. Furthermore, the hexane extract of the roots of O. cufodontii exhibited the maximum reducing power compared with the EtOAc and methanol extracts. Hence, the activity displayed herein indicated as the plant has great potential as a remedy for diseases caused by bacteria and radicals.

scholarly journals Cytotoxicity and molecular docking analysis of racemolactone I, a new sesquiterpene lactone isolated from Inula racemosa

2021 ◽  
Vol 59 (1) ◽  
pp. 943-954
Author(s):  
Perwez Alam ◽  
Rama Tyagi ◽  
Mohammad Abul Farah ◽  
Md. Tabish Rehman ◽  
Afzal Hussain ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Sesquiterpene Lactone ◽  
Docking Analysis ◽  
Inula Racemosa ◽  
Molecular Docking Analysis

scholarly journals Phytochemical profile, enzyme inhibition activity and molecular docking analysis of Feijoa sellowiana O. Berg

2021 ◽  
Vol 36 (1) ◽  
pp. 618-626 ◽  
Author(s):  
Fatema R. Saber ◽  
Rehab M. Ashour ◽  
Ali M. El-Halawany ◽  
Mohamad Fawzi Mahomoodally ◽  
Gunes Ak ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Enzyme Inhibition ◽  
Inhibition Activity ◽  
Docking Analysis ◽  
Phytochemical Profile ◽  
Molecular Docking Analysis
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