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Peer-reviewedCC BYAspects of Molecular Medicine

Exploring the GCMS analysis and

  • M. Boominathan1
  • R. Sagayagiri2
  • M. Mugheswari2
  • M. Aarthiga devi2
  • B. Anandharaj3
  • M. Arone4
  • P. Manogar5
5 affiliations
  1. 1PG and Research Department of Botany, Kundavai Naacchiyar Government Arts College for Women, (Autonomous) (Affiliated to Bharathidasan University, Tiruchirappalli), Thanjavur, 613007, India; Corresponding author.
  2. 2PG and Research Department of Botany, Kundavai Naacchiyar Government Arts College for Women, (Autonomous) (Affiliated to Bharathidasan University, Tiruchirappalli), Thanjavur, 613007, India
  3. 3Department of Botany, Annai Vailankanni Arts and Science College (Affiliated to Bharathidasan University, Tiruchirappalli), Bishop Sundaram Campus, Thanjavur, 613007, India
  4. 4PG Department of Chemistry, Annai Vailankanni Arts and Science College (Affiliated to Bharathidasan University, Tiruchirappalli), Bishop Sundaram Campus, Thanjavur, 613007, India
  5. 5Department of Botany, Annai Vailankanni Arts and Science College (Affiliated to Bharathidasan University, Tiruchirappalli), Bishop Sundaram Campus, Thanjavur, 613007, India; Corresponding author.
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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.

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Cite

BibTeXRIS
BibTeX
@article{boominathan2026exploring,
  title = {{Exploring the GCMS analysis and}},
  author = {M. Boominathan and R. Sagayagiri and M. Mugheswari and M. Aarthiga devi and B. Anandharaj and M. Arone and P. Manogar},
  journal = {Aspects of Molecular Medicine},
  year = {2026},
  month = oct,
  doi = {10.1016/j.amolm.2026.100119},
  url = {https://doi.org/10.1016/j.amolm.2026.100119},
  note = {CC BY},
}
RIS
TY  - JOUR
TI  - Exploring the GCMS analysis and
AU  - M. Boominathan
AU  - R. Sagayagiri
AU  - M. Mugheswari
AU  - M. Aarthiga devi
AU  - B. Anandharaj
AU  - M. Arone
AU  - P. Manogar
PY  - 2026
DA  - 2026/10/30
JO  - Aspects of Molecular Medicine
DO  - 10.1016/j.amolm.2026.100119
UR  - https://doi.org/10.1016/j.amolm.2026.100119
AB  - 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.
SN  - 2949-6888
ER  -