Potential topoisomerases inhibitors from Aspergillus terreus using virtual screening

• DOI: 10.1016/j.sajb.2022.06.051
• Publication Date: 2022-07-01T05:01:05Z
• Authors: Eman Zekry Attia; Basma Ali Khalifa; Gehan M. Shaban; Mohamed N. Amin; Lina Akil; Ibrahim Khadra; Ahmed A. Al Karma...; Radwan Alnajjar; Marco Y.W. Zaki; Omar M. Aly; Mo'men H. El-Katatny; Usama Ramadan Abd...
• Keywords: Aspergillus terreus; Docking (animal); IC50

Cancer is appraised as one of the predominant reasons for demise worldwide. Owing to continued resistance anti-topoisomerases, worldwide challenge discovery new drugs and maintenance their topoisomerase sensitivity. Therefore, main goal this work assess potential anti-cancer effect ethyl acetate extracts derived from different broth media endophytic Aspergillus terreus AArEF2 isolated Artemisia arboresscens L. versus HepG-2 MCF-7 cell lines estimate ability most potent cytotoxic extract inhibit I II enzyme activity. The findings revealed that afforded modified potato dextrose (MPDB) displayed highest activities with IC50 values 7.92 8.53 µg/mL towards lines, respectively showed substantial inhibition 8.76 2.83 µg/mL, respectively. HPLC-ESI-HRMS analysis such annotated fifteen metabolites belonging various classes, some which were reported activities. Regarding docking analysis, compounds strong conformational energies higher than positive control drugs, particularly averantin (12) asterredione (14), demonstrated promising interaction abilities Topo binding sites, respectively, emphasizing probable involvement noteworthy potentials MPDB media. Also, molecular dynamics simulation has been done confirm results. These might point up chemotherapeutic applications A. arboresscens.