Extraction of Itaconic Acid by Endophytic Aspergillus Sp., Isolated from Garcinia Indica: Spectroscopic, Structural and Quantum Computational Studies

Endophytic fungi are generally absorbed into the metabolic networks of their hosts, causing changes in metabolite synthesis and higher levels of active compounds in medicinal plants. The primary objective of this research is to study the secondary metabolite profile of Aspergillus sp., BGSm03, a fungal endophyte isolated from a shrub called Garcinia indica grown in the Bisle Ghat region of Karnataka, India. Organic acids were effectively produced during fermentation with the isolate Aspergillus sp., BGSm03. Itaconic Acid (IA) was extracted and purified from them using chromatography. For the chemical structure and characterization of substances, spectroscopic analyses such as ultraviolet (UV), infrared (IR), and mass spectrometry (MS) are carried out. Following that, the single-crystal X-ray diffraction (SC-XRD) technique is used to determine the 3D molecular structure and to identify the various intra and intermolecular interactions responsible for the stability of the crystal structure of IA. The energy and other quantum chemical characteristics of IA were calculated using density functional theory (DFT). Furthermore, the purified IA is evaluated for antimicrobial and anticancer activity.(c) 2022 Elsevier B.V. All rights reserved.