Abstract
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 evaluated. 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.Keywords: QSAR, QSTR, opioid receptors, farnesyl transferase, pharmacophore, pharmacokinetic.
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