VOLUME 72 : 2024

Predicted Inflammatory Protein Targets of Tinosporacordifolia Secondary Metabolites: ADMET and MolecularDocking Studies

PAGE 33-54

Online Publication Date: May 2024

Loraine Jewel P. Burayag, Yara Haifa R. Acmad, Carmela P. Alberto,
Bernadette Nicole F. Ang, Marie Ericka V. Arona, Vincent Raphael R. Balajadia,
Giselle Ann R. Bautista, Alanis Renei L. Berja, Jamille Anne C. Caringal,
Alessandra E. Castillo, Maria Salvacion A. Esmalla, and Agnes L. Castillo

Tinospora cordifolia received significant attention due to its medicinal and pharmacological properties in
the treatment of various diseases. However, despite its well-established reputation for its anti-inflammatory
effects, our understanding of the molecular mechanisms underlying these activities remains limited. To
address this gap, an extensive literature review and identification of thirteen anti-inflammatory metabolites
derived from Tinospora cordifolia was conducted. These metabolites were subjected to pharmacokinetic
prediction using SwissADME and Protox II. Molecular docking techniques with DockingPie through
PyMOL was also used to investigate their interactions with thirty-two proteins associated with different
inflammatory pathways. Among the secondary metabolites tested, there were 14 conformations consisting
of 13 proteins and 5 ligands which showed ideal binding affinity. Stigmasterol (11) had the greatest number
of acceptable binding affinities among the 5 ligands with MMP-13 (-9.8 kcal/mol), Nf-kb1 (-8.6 kcal/
mol), NIK (-8.2 kcal/mol), IL-17A (-8.2 kcal/mol), and TGF-B (-8.1 kcal/mol), followed by β-sitosterol
(2) with COX-1 (-8.8 kcal/mol), LT-B (-8.8 kcal/mol), 15-LOX (-8.4 kcal/mol), and NIK (-8.2 kcal/mol).


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