Supplementry Materials for 'Metabolic Profiling, Molecular Docking and Pharmacological Investigation of Aspergillus ficuum Extracts'

Autor: Zafar Ali Shah, Khalid Khan, Haroon ur Rashid, Tanzeel Shah, Nasir Ahmad, Zafar Iqbal
Jazyk: angličtina
Rok vydání: 2022
Předmět:
DOI: 10.5281/zenodo.7028616
Popis: The drug discovery process is gaining interest in the scientific community by examining fungi for their distinctive secondary metabolites with pharmacological and other beneficial properties. In this study, the metabolomic profile of Aspergillus ficuum (A. ficuum) (FCBP-DNA-1266) was examined by GC-MS and LC-QTOF-MS techniques. Bioactive compounds such as choline sulfate, noruron, hydroxyvittatine, aurasperone D, cetrimonium, kurilensoside, heneicosane, nonadecane, and eicosane were tentatively identified. Pharmacological activities, such as anti-inflammatory and acute oral toxicity of both ethyl acetate and n-hexane fractions of A. ficuum were tested via in vivo model; antibacterial and free radical scavenging potentials were evaluated via in vitro models. Docking analyzes of tentatively identified compounds of A. ficuum against the DNA polymerase enzyme of Bacillus subtilis and the pro-inflammatory enzyme cyclooxygenase (COX-2) were also performed. Both ethyl acetate and n-hexane fractions of A. ficuum were found to be more active against Bacillus subtilis among five bacteria with their zone of inhibition (ZOI) values of 21.00 mm ±1.00 and 23.00 mm ±1.00, respectively. A significant decrease (PA. ficuum-treated animals at doses of 50 and 150 mg kg-1, respectively, during a 5-hours study. Docking studies also confirmed the antibacterial and anti-inflammatory effects of A. ficuum extract. The crude extract (10-, 15-, and 20-ml kg-1) of A. ficuum demonstrated no acute toxicity. The highest percent radical scavenging (37.89 % and 43.29 %) was demonstrated by n-hexane and ethyl acetate extracts respectively, at a concentration of 100 g ml-1. The combinatorial investigation of experimental and bioinformatic approaches to the metabolites of A. ficuum revealed that this fungus could likely be used for drug discovery without acute toxicity in the future.
Databáze: OpenAIRE