Drug Discovery Analysis for Identification of Therapeutic Agents against Aspergillus Fumigates
Background: Traditional ayurvedic herbs contain many photochemical that are of therapeutic importance. Indian subcontinent is rich in therapeutic medicines based on plant compounds, and herbal medicines are the source for anti-fungal and anti-bacterial compounds. As we know, long term consumption of Aspergillus, Fusarium, and Penicillium mycotoxins has indeed been linked to renal and hepatic cancers, immune disorders, and many other pathophysiological disorders. Aspergillus fumigatus is a type of fungi that can cause a wide range of diseases in humans and animals, including allergic reactions, infections, and toxicity. It is one of the most common causative agents of opportunistic fungal infections, particularly in immunocompromised individuals. These infections can lead to severe respiratory distress, lung damage, and even death if left untreated.
Methodology: In current study we considered variety of herbal medicinal plants and there phytochemicals to reveal their interaction pattern with crucial enzymes of Aspergillus fumigates. In current study we aimed to conduct in-silico analysis for revealing the anti-fungal nature of phytochemicals Flavan-3-ol, Baicalein, Gallotannin 5, 8-Dihydroxyumbelliprenin, Ellagic acid, Lambertianin A, and Punicalins. This study also involves Lipinski drug analysis, and fundamental ADME analysis of phytochemicals that assisted us in developing core medicinal background of phytochemicals.
Results: Here we found phytochemicals (Flavan-3-ol, Baicalein, 5,8-Dihydroxyumbelliprenin (Asacoumarin A), and Ellagic acid) inhibit the crucial enzymes of fungus Aspergillus fumigates like Chitinase, Phytase and Thiolase. The Molecular docking studies reveal binding energy in the range of -8 kcal/mol to -13 kcal/mol, and also MD-simulations shows stable docked complexes as per the estimated RMSD values ranging from 0.1 angstrom to 6 angstrom during the time span of 40 nano-seconds.
Conclusion: In current study we explored phytochemicals named as Flavan- 3-ol, Baicalein 5, 8-Dihydroxyumbelliprenin (Asacoumarin A), and Ellagic acid by in-silico methods to identify their inhibitory action on three metabolic enzymes ChitinaseA, Phytase, and Thiolase of Aspergillus fumigates. It was found that these phytochemicals shows perfect docking in the binding pocket of these enzymes as per the binding energy scores and inhibitory coefficient values. Also, the interaction patterns show multiple hydrophobic interactions as well as hydrogen bonding between drug ligands and enzymatic receptor molecules. So we can conclude CADD method is fast and efficient way to develop possible treatment strategy against deadly pathogens, and in our study these phytochemicals hold therapeutic properties against Aspergillus fumigates.