Phytochemical Profiling and Molecular Investigation of Moringa Oleifera Lam. Leaves for Anti-Arthritic Potential: Assessment and Identification of Phytopharmaceuticals through GC-MS Analysis, In Silico Study, ADMET Analysis, and In Vitro Evaluation

Abstract

Background: The drumstick tree, Moringa oleifera Lam. (family Moringaceae), is known as a magical plant due to its broad pharmacological activities. Traditionally, the leaves of this plant are used for anti-inflammatory action. However, the compounds in Moringa oleifera leaves and their mechanism that show anti-arthritic potential are unknown. Methods: In this study, a preliminary phytochemical investigation of Moringa oleifera leaves eth-anolic extract was conducted using qualitative analysis followed by Gas Chromatography-Mass Spectrometry (GC-MS) analysis to determine the constituents in the extracts. Results: The results indicated the presence of various phytochemical compounds (about 316). Out of these, about 16 compounds were identified that covered 54.63 % of the total ethanolic extract. A molecular docking study was further performed using selected two compounds i.e. 3, 7, 11, 15-tetramethylhexadec-2-en-1-ol and neophytadiene and different targets proteins MMP9 (1L6J), PGE2 (1Z9H), TLR-1-TLR-2 (2Z80), COX-II (3NT1 and 5F19), iNOS (3NW2), HtrA1 (3TJO), JAK-1 (4K6Z), MCSF (5LXF) and TLR-4 (5NAO). Later on, an online tool was used to perform ADME/T analysis of the identified compounds. The DPPH and ABTS assay confirmed the strong potential of this extract for antioxidant activity, which correlates with anti-arthritic potential. Conclusion: Based on molecular docking, the mechanism for these compounds for the anti-arthritic activity of these magical plant leaves was identified. It is concluded from the study that Moringa oleifera leaves ethanolic extract have potential compounds that may be used to develop more ef-fective formulations for better therapeutic exercise against inflammatory diseases like rheumatoid arthritis.