Predicted Inflammatory Protein Targets of Tinospora cordifolia Secondary Metabolites: ADMET and Molecular Docking Studies
Loraine Jewel Burayag, Yara Haifa Acmad, Carmela Alberto, Bernadette Nicole Ang, Marie Ericka Arona, Vincent Raphael Balajadia, Giselle Ann Bautista, Alanis Renei Berja, Jamille Anne Caringal, Alessandra Castillo, Maria Salvacion Esmalla, Agnes L. Castillo · Acta Manilana · 2024
Then columbin (5) with 5-LOX (-8.5 kcal/mol), MMP-1 (-8.3 kcal/mol), and MMP-8 (-8.2 kcal/mol).Both berberine (3) and 20-hydroxyecdysone (1) are bound to the least number of proteins, namely MMP-2 (-8.9 kcal/mol) and MMP-19 (-8.9 kcal/mol), respectively.Meanwhile, ADMET analysis revealed that berberine (3), magnoflorine (7), menisperine (8), reticuline (10), and stigmasterol (11) are of good oral bioavailability, while β-sitosterol (2), syringin (12), and 20-hydroxyecdysone (1) have undesirable lipophilicity and polarity.Berberine (3), columbamine (4), jatrorrhizine (6), and palmatine (9) are predicted to be the most toxic compounds when administered via oral route.While these secondary metabolites exhibited optimal binding affinities, their potential as lead compounds is constrained by their drug-likeness properties, with some of them having violations in XLOGP3, MLOGP, and hydrogen bond following Lipinski's rule of five and Muegge's rule.Therefore, further functionalization and modification are imperative for prospective drug discovery and design.