Comparative Metabolic Study of Tamarindus indica L.'s Various Organs Based on GC/MS Analysis, In Silico and In Vitro Anti-Inflammatory and Wound Healing Activities

The chemical composition of the -hexane extract of various organs-bark, leaves, seeds, and fruits (TIB, TIL, TIS, TIF)-was investigated using gas chromatography-mass spectrometry (GC/MS) analysis. A total of 113 metabolites were identified, accounting for 93.07, 83.17, 84.05, and 85.08 % of the total identified components in TIB, TIL, TIS, and TIF, respectively. Lupeol was the most predominant component in TIB and TIL, accounting for 23.61 and 22.78%, respectively. However, -Docosanoic acid (10.49%) and methyl tricosanoate (7.09%) were present in a high percentage in TIS. However, -terpinyl acetate (7.36%) and -muurolene (7.52%) were the major components of TIF -hexane extract. By applying a principal component analysis (PCA) and hierarchal cluster analysis (HCA) to GC/MS-based metabolites, a clear differentiation of organs was achieved. The anti-inflammatory activity was evaluated in vitro on lipopolysaccharide (LPS)-induced RAW 264.7 macrophages. In addition, the wound healing potential for the -hexane extract of various plant organs was assessed using the in-vitro wound scratch assay using Human Skin Fibroblast cells. The tested extracts showed considerable anti-inflammatory and wound-healing activities. At a concentration of 10 µg/mL, TIL showed the highest nitric oxide (NO) inhibition by 53.97 ± 5.89%. Regarding the wound healing potential, after 24 h, TIB, TIL, TIS, and TIF -hexane extracts at 10 g/mL reduced the wound width to 1.09 ± 0.04, 1.12 ± 0.18, 1.09 ± 0.28, and 1.41 ± 0.35 mm, respectively, as compared to the control cells (1.37 ± 0.15 mm). These findings showed that the -hexane extract of enhanced wound healing by promoting fibroblast migration. Additionally, a docking study was conducted to assess the major identified phytoconstituents' affinity for binding to glycogen synthase kinase 3-β (GSK3-β), matrix metalloproteinases-8 (MMP-8), and nitric oxide synthase (iNOS). Lupeol showed the most favourable binding affinity to GSK3-β and iNOS, equal to -12.5 and -13.7 Kcal/mol, respectively, while methyl tricosanoate showed the highest binding affinity with MMP-8 equal to -13.1 Kcal/mol. Accordingly, the -hexane extract of various organs can be considered a good candidate for the management of wound healing and inflammatory conditions.