Work

Exploring the GCMS analysis and Insilico ADME/Tox properties of the bioactive compounds from the bark extract of Saraca asoca (Roxb.) Willd. Against heavy menstrual bleeding (menorrhagia) PPAR-γ target protein

Year: 2026

Type: article

Abstract: This study was designed to identify phytocompounds from the methanolic extract of Saraca asoca (Roxb.) Willd bark using GC–MS analysis against Heavy Menstrual Bleeding (Menorrhagia) PPAR-γ target protein. Pharmacokinetic properties were also tested for the identified phytocompounds to evaluate the ADMET properties. Molecular docking studies were done using Schrodinger suite (Maestro 11.2 Version), and ADMET properties of phytocompounds were evaluated using Qikprop. From the results, 15 best compounds were identified from GC–MS analysis against Heavy Bleeding Disorder (Menorrhagia) PPAR-γ target protein. Of these, the top 10 phytocompounds showed very good binding affinity with the PPAR-γ target protein. They are 11,14,17-Eicosatrienoic acid, methyl ester -6.896 kcal/mol, Caryophyllene oxide -5.589/kcal/mol, Hydroxy caryophyllene -5.507 kcal/mol Phenol, 2-methoxy- 3-(2-propenyl -5.308 kcal/mol and Copaene -5.223 kcal/mol. Further, docking study was performed for the synthetic drug Tranexamic acid to compare the efficiency of phytocompounds. The binding affinity of 11,14,17-Eicosatrienoic acid, methyl ester -6.896 kcal/mol is higher than the synthetic drug Tranexamic acid (−2.61 kcal/mol), and the binding affinity of other compounds is also very near to that of the drug. Hence, in the present study, we first and foremost conclude that the phytocompounds from the methanolic bark extract of S . asoca have the potential ability to treat Heavy Bleeding Disorder (Menorrhagia) through PPAR-γ target protein. According to this study, it’s interesting to note that the 11,14,17-Eicosatrienoic acid, methyl ester ligand as determined by molecular dynamics simulation in terms of total binding energy has the ability to inhibit the PPAR-γ target protein. This study provides new insights into the potential of S. asoca for treating menstrual disorders, particularly PPAR-γ target protein, supporting further investigation and therapeutic development in drug discovery.

Source: Aspects of Molecular Medicine

DOI: 10.1016/j.amolm.2026.100119