Phytochemical Screening, In Silico Molecular Docking, ADME Properties, and In Vitro Antioxidant, Anticancer, and Antidiabetic Activity of Marine Halophyte Suaeda maritima (L.) Dumort

Abstract

Medicinally valuable components derived from natural resources are highly desirable as prospective alternatives to synthetic drugs to treat fatal diseases, such as cancer and diabetes mellitus. Suaeda maritima (L.) Dumort (Amaranthaceae) (S. maritima) is a halophyte plant that can thrive in saline environments and possesses excellent medicinal properties. Hence, for the present investigation, S. maritima has been chosen, and its phytochemical constituents have been extracted utilizing various solvents, including hexane, acetone, and methanol, and identified by GC-MS, LC-MS, and HPLC analyses. The antioxidant activity of the compounds using DPPH, ABTS, and reducing power assays demonstrated that all three extracts of S. maritima possessed significant radical scavenging activity comparable to standard ascorbic acid with lower IC50 values (69.20–95.58 μg/mL). In addition, the evaluation of antidiabetic activity by α-amylase inhibition and α-glucosidase inhibition methods revealed that the acetone extract of S. maritima (SMAE) displayed equipotent activity of standard acarbose with an IC50 of 32.6 μg/mL. Advantageously, SMAE also exhibited better inhibition activity against the growth of lung cancer cells with an IC50 of 78.19. μg/mL and less toxicity on the noncancerous HUVEC cells with a high IC50 of 300 μg/mL. In addition, the cancer cell death mechanism via the apoptotic pathway induced by SMAE was confirmed by DAPI staining and ROS analysis. The analysis of ADME properties, including absorption, distribution, metabolism, and excretion, witnessed that the physicochemical and druglikeness factors were best catered by stigmasterol, γ-sitosterol, and vitamin E. Further, the key phytochemicals identified from SMAE were docked with CtBP1 and SOX2 bound to importin-α target proteins associated with carcinogenic pathways using Schrodinger software. The results showed that the phytochemicals, scilicet, stigmasterol, γ-sitosterol, octadecadienoic acid, and vitamin E, showed a good binding affinity with Glide scores in the range −2.845–4.018 kcal/mol. Overall, the findings support that the least investigated traditional edible medicinal mangrove-related S. maritima is high in pharmacologically active constituents and might be one of the finest sources of naturally derived molecules for drug development and delivery systems.