A Screening of Neuraminidase Inhibition Activities of Isoquinolone Alkaloids in Coptis chinensis Using Molecular Docking and Pharmacophore Analysis

Abstract

Coptis chinensis has been long used as the potential herbal remedy for the treatment of influenza A infection. The six isoquinolone alkaloids extracted from C. chinensis rhizomes are reported to have good inhibition activity on neuraminidase (NA) of Clostridium perfringens, A/H1N1/1918, and recombinant NA-1; however, the study of the effect of these candidates on other NAs of threatening influenza A causing pandemic and seasonal flu recently has not considered yet. The purpose of this study is to investigate the interaction between these compounds and NAs of different wild and mutant subtypes of influenza A. This process involved the molecular docking of 3D structures of those compounds (ligand) into target proteins NA of A/H1N1/1918, A/H1N1/2009pdm, H3N2/2010 wild type, H3N2/2010 D151G mutant, H5N1 wild type, and H5N1 H274Y mutant. Then, the Protein-Ligand Interaction Profiler (PLIP) was utilized to demonstrate the bond formed between the ligand and the binding pocket of receptors of interest. The results showed that six candidates including palmatine, berberine, jatrorrhizine, epiberberine, columbamine, and coptisine have a higher affinity to all six selected proteins than commercial drugs such as oseltamivir, zanamivir, and natural binding ligand sialic acid. The results could be explained via the 2D picture, which showed the hydrophobic interaction and hydrogen bonding forming between the oxygen molecules of the ligand with the free residue of proteins.

The localization of the alkaloids in Coptis chinensis rhizome by time-of-flight secondary ion mass spectrometry

“…The types and contents of alkaloids of CR in different growth environments and growth stages vary greatly. Previous studies only focused on chemical compounds (Li et al, 2012;Meng et al, 2018;Hao et al, 2020), pharmacological activities (Hong et al, 2012;Kim et al, 2016;Akiyama et al, 2019;Ma et al, 2019;Teklemichael et al, 2020), molecular biology (Kitamura et al, 2018;Le et al, 2020;Chen et al, 2021), and product specifications [30] of CR, with few reporting the internal relationship between appearance characteristics and quality of medicinal materials.…”

Selenium-enriched peptides identified from selenium-enriched soybean protein hydrolysate: protective effects against heat damage in Caco-2 cells

“…The interactions between peptides and proteins were analyzed using a protein–ligand interaction profiler (PLIP). 12 Finally, molecular visualization of the amino acid residue interaction at the active protein site was achieved using PyMol.…”

Berberine as a new neuraminidase inhibitor drug: A systematic review

“…The results indicated that berberine could directly have antiviral activities on the infection of the influenza virus in vitro and in vivo (22). Berberine, as a main bioactive compound of Coptis chinensis rhizome, had a higher affinity to six selected proteins than commercial drugs such as oseltamivir, zanamivir, and natural binding ligand sialic acid to inhibit NA (48).…”