Evaluation of Terpenoids as Anti-cancer by Using in silico Approaches

Abstract

Cancer medically known as a malignant neoplasm is a complex disease occurring as a result of a progressive accumulation of genetic aberrations and epigenetic changes that enable escape from normal cellular and environmental controls. Current study identify lead compounds terpenoids against cancer using In silico models. In this study, identified terpenoid compounds and retrieved structure using PubChem database, and targeted protein structure such as Cyclin- Dependent kinase-6, Insulin growth factor were downloaded from PDB database. Compounds and proteins were subjected to docking studies using PyRx tool for determined binding affinity score, active site interaction on cancer targeted proteins and interactions were visualized using biovia visualizer. Pharmacokinetic parameters and toxicity of selected compounds measured by using SWISS ADME, pKCSM database. Study results were showed that Salvinorin A showed hydrogen bonding on active sites of Arginine A:82, Lysine A:86, hydrophobic interaction on active sites of Leucine A:34, Cysteine A:85 of Cyclin-Dependent kinase-6. similarly, Ginkgolide A showed hydrogen bonding on active sites Arginine A:999:HN of Insulin growth factor- 1 Receptor Kinase. Current research proved that phytoactives Salvinorin-A and Ginkgolide-A were potential terpenoids lead molecule, in the cancer therapy.