Molecular level interaction, HOMO-LUMO, MEP, UV-Vis, Hirshfeld, topological analysis, and in-vitro of isoflavones from Eremostachys Vicaryi Benth. Ex Hook. f.

Eremostachys vicaryi Benth. Ex Hook. f. (Labiatae), a Pakistani (Baluchistan) herbal medicinal plant commonly known as "Stagh," which has a sharp taste and smell. It acts as an antiseptic and antimicrobial agent and is used for fish poisoning, treating skin diseases, and holding a cooling effect. Following the assessment of the plant extract's cytotoxic and phytotoxic assays using phytochemical screening, the antioxidant and anti-inflammatory properties of the pure ingredients that were separated from the ethyl acetate soluble fractions have been evaluated. The bioassay-guided fractionation and purification of E. vicaryi B. crude methanol extract yielded two isoflavones (1-2) that showed promising antioxidative activities with DPPH and cytochrome-c-reduction assays. Compounds 1 and 2 have shown considerable anti-inflammatory efficacy, 1 being a good inhibitor of the superoxide within the living system. Initial assumptions on the one-electron transfer process indicated that Compound 1 has a smaller ionization potential value compared to Compound 2 and so has greater antioxidant potential than its predecessor, isoflavone. Moreover, the anti-inflammatory and antioxidant activity of isoflavones was also probed by first-principles calculations. Based on the findings, it has been concluded that the crude extract of E. vicaryi B. and its organic components exhibit noteworthy phytotoxic and cytotoxic properties. The isolated pure isoflavones 1 and 2 showed significant antioxidant and anti-inflammatory activities. Solutesolvent interactions were studied and reported for both compounds. An analysis was conducted on the UV-Vis electronic transition for different solvents. Using a Multiwave function analyzer the topological findings such as ELF, LOL, and RDG were done to comprehend the surface electron density, delocalization, localized orbital, and weak interaction in the compounds. The antioxidant activity is evaluated by radical methods using DPPH, and cytochrome-c-reduction assays using ascorbic acid as a standard. Through cell-based respiratory burst testing, the anti-inflammatory activity of standard indomethacin was examined. The ground state geometries of isoflavones and reference compounds were optimized by Density Functional Theory- (DFT) by computing various electronic properties. In-vitro bioassay results were validated by first-principles calculations.