An <i>in silico</i> study involving Mangiferin, 7-Epiclusianone, Fukugetin, Lapachol, Plumbagin and Guttiferone-A against <i>C. albicans</i> proteins

Abstract

It is notorious that since the beginnings of spacetime, the human being lives with microorganisms of countless forms, be it in a positive way as in case of Bacteroidetes present in the intestine’s microbiota or negative way as in case of recent epidemic of Sars-Cov-2. So, the negative impacts caused by microorganisms are objects of study in the whole world, for instance, &lt;i&gt;Candida albicans&lt;/i&gt;, which is a fungus that lives in the human body symbiotically and assists in the maintenance of body homeostasis, but the same can present an invasive features that become harmful to the human health, mainly in people who present some kind of immunodeficiency, causing its proliferation to become exacerbated, may cause the death. Said that, the use of drugs to control &lt;i&gt;C. albicans&lt;/i&gt; is very important, being the nystatin and fluconazole that are the ones that are currently used. However, the updating of such medicines as time goes by becomes ineffective to some kinds of strains, since the capacity of the fungus in evolution creates resistance to medicines. So, the Discovery of new drugs is necessary and natural products are an excellent research source for the same. Therefore, this study made the methodology in silico of molecular docking to investigate the forms of connection of the natural compounds fukugetin, guttiferone-A, lapachol, mangiferin, plumbagin and 7-epiclusianone in potential molecular targets of fungus &lt;i&gt;Candida albicans&lt;/i&gt;.

Exploring the potential mechanisms of Ferulic Acid for treating COVID-19 based on Network Pharmacology and Molecular Docking as well as experimental verification

“…The binding activity of the receptor protein and the tiny ligand molecule FA are more stable when the binding energy is lower and more hydrogen bonds are present. Table 4 of the docking results revealed that FA's binding energy to the core target was less than or equal to 5 kcal/mol, indicating that the binding is meaningful (Barros et al, 2023;Gilson et al, 1997;Marcelino et al, 2022))and a docking is considered reliable if the RMSD of all ligand atoms is less than 2.0 Trott and Olson (2010).We selected the interaction of the binding conformation of hydrogen bond number ≥2 for visualization (Figure 5). The docking scores were recorded in Table 3.…”