Phytochemical analysis, in vitro antioxidant and anticholinesterase activities of Solanum paniculatum L. and an in-silico test with the AChE enzyme

Solanum paniculatum L, popularly known in Brazil as Jurubeba, is used in traditional medicine to treat dis-eases such as common cold, kidney and liver ailments, and even diabetes. The objective of this work was to produce ethanolic and hexane extracts from the stem bark and leaves of S. paniculatum; perform phytochem-ical analysis; assess their antioxidant, anticholinesterase activities, and structure-activity relationship of the identified compounds with AChE enzyme by molecular docking. The phytochemicals present in the extracts were analyzed by phytochemical prospection techniques. The analysis demonstrated the presence of alka-loids, saponins, flavonoids, triterpenes, tannins, coumarins, steroids, and anthraquinones in the extract. Through TLC, the hexane extract of S. paniculatum leaves (EHFS) was found to be more promising than the fil-ter chromatography in reach the FSP-1 fraction, analyzed by 1H NMR, 13C, and infrared techniques, resulting in the isolation of spinasterol, an important plant steroid. HPLC analysis determined the presence of catechin, epicatechin, chlorogenic acid, salicylic acid, and syringaldehyde. The antioxidant activity (DPPH and ABTS) presented excellent results for the ethanolic extracts of leaves (EEFS) for both radicals corresponding to 18.36 +/- 0.71 (ABTS) and 33.46 +/- 2.64 (DPPH), and moderate activity for ethanolic extracts of bark (EECS) 26.07 +/- 1.24 (ABTS) and 51.88 +/- 3.12 (DPPH). These results may be related to the presence of many phenolic compounds in the extracts. The acetylcholinesterase enzyme inhibition test showed strong activity for EECS and EHFS with inhibition of 71.49% and 70.05%, respectively, and moderate activity for EEFS and hexane extract of bark (EHCS) with 34.84% and 32.50%, respectively. Among the complexes obtained in the insilico study of structural activity, the complex with the compound 1H23/spinasterol presented better energy and constant interaction. Therefore, this study revealed the broad potential of S. paniculatum as a possible herbal medicine and helped to scientifically understand its composition and activity.(c) 2023 SAAB. Published by Elsevier B.V. All rights reserved.