IN-SILICO AND IN-VITRO ANALYSIS OF POTENTIAL PLANT EXTRACTS AGAINST ASPERGILLOSIS

Cutaneous aspergillosis is a rare locally invasive disease in immunocompromised patients caused primarily by Aspergillus species which induce primary infections through injured skin, burns, or locally infect via fungal contaminated adhesive dressings or intravenous catheter insertion, resulting in lesions to erythematous papules. About 80% of aspergillosis is caused by the ubiquitous and fastest-growing airborne fungi Aspergillus fumigatus leads to mortality in immunocompromised patients. Thioredoxin systems are one of the two main antioxidant systems in maintaining their cellular redox homeostasis essential for cell viability and occurring in all life forms. Thioredoxin reductase is one of the components of Thioredoxin system responsible for the normal growth of Aspergillus fumigatus. The present study deals with the in-silico analysis of binding efficiencies between phytochemicals from different medicinal plants with the target protein thioredoxin reductase of Aspergillus fumigatus using bioinformatics tools. The phytochemicals and target protein structure were retrieved from PubChem and PDB (ID:6BPY) databases, respectively. Qikprop module was used for ADME profiling of phytochemicals and the selected phytochemicals were subsequently docked with protein using Schrodinger software. Docking studies revealed that 3’Acetyl lycopsamine from Heliotropium indicum scored the significant glide score of -6.64 Kcal/mol. Based on the docking studies, antimicrobial screening was carried out for different extracts of plants with phytochemicals that scored best with the target protein. Among the extracts, Ethyl acetate extract of Heliotropium indicum showed better antifungal activity against Aspergillus fumigatus suggesting that Heliotropium indicum can be used as a potential drug molecule against Aspergillosis.