Metabolic Profiling of Mimusops elengi Linn. Leaves extract and in silico anti-inflammatory assessment targeting NLRP3 inflammasome

Mimusops elengi Linn. Secondary metabolites of flavonoids, phenolic acids, coumarin classes and stilbene were identified by UPLC/ESI-QTOF-HRMS/MS technique with negative ion detection. Major Mimusops elengi flavonoids included Myricitrin, Myricetin, and Kaempferol-3-O-alpha-L-rhamnoside. The most abundant Coumarin and phenolic acids detected in the chro-matogram included aesculin and quinic acid respectively. Down regulation of NLRP3 inflamma-some activation inhibits the severe inflammatory responses caused by virus infection. Studying in silicobinding affinity of flavonoids, coumarins and phenolic acid in M. elengi leaves extract against the ADP binding site of NLRP3 protein (PDB code: 6NPY) demonstrated that investigated com-pounds have docking scores ranged from -6.20 to -12.30 kcal/mol. The best score was achieved by kaempferol-3-O-(6-p-coumaroyl)-glucoside(Compound 9) followed by aesculin (Compound 25) while Quinic acid (Compound 20) showed the lowest affinity toward ADP-binding site of NLRP3.(c) 2023 The Authors. Published by Elsevier B.V. on behalf of King Saud University. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).