Introduction: Chronic inflammation of organs has been linked with various steps involved in
carcinogenesis. Delta-opioid receptors (DOR) and farnesyl transferase (FT) inhibitors have the capability
to obstruct various intracellular pathways affecting inflammation and cell proliferation. They become an
effective targets for the treatment of inflammation and cancer.
Objectives: The work presented here reports the in-silico studies of anti-inflammatory and anti-cancerous
properties of Callistemon viminalis derived natural compounds.
Methods: This study includes quantitative structure activity relationship (QSAR) and quantitative
structure toxicity relationship (QSTR). Biological activity and pharmacophore modeling of selected
phyto-ligands against δ -opioid receptor (PDB ID: 4EJ4) and farnesyl transferase (PDB ID: 1S63) were
Results: Among 12 molecules investigated selectively 4 compounds exhibited excellent drug–likeness
properties. Further, pharmacokinetic study revealed that these compounds were having minimal side
effects. These compounds also showed a nicely bounded into the active site of DOR and FT with
minimum binding energy through molecular docking. Pharmacophore model generated for these
compounds showed potential anti-inflammatory and anti-cancer properties by showing appreciable
interaction with DOR and FT.
Conclusion: Hence, finally concluded compounds α-Terpineol, catechin, methyl gallate and ellagic acid
have showed excellent binding energy and inhibitory constant for DOR and FT and it may be considered
as a good inhibitor of the DOR and FT.