VOLUME 72 : 2024

Selective Candida tropicalis inhibitory bisanthraquinonerugulosin A potentially targets NADPH-cytochrome P450reductase in silico

PAGE 55-67

Online Publication Date: May 2024

Joe Anthony H. Manzano, Allan Patrick G. Macabeo, and Nicanor Austriaco

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).


© 2023 University of Santo Tomas, Acta Manilana. All rights reserved

Powered by: Communications Bureau