GC-MS analysis of Croton scabious Bedd. Extracts & their molecular docking studies for anti-cancer activity against Breast & lung cancer factors

Abstract

Terpenoids are naturally occurring aromatic or volatile hydrocarbons with isoprene units generally present in the form of essential oil in plants, fungi, and many living organisms. Terpenes demonstrate interesting biological activities such as anti-inflammatory, anti-viral, and anti-cancer activities. The present original research emphasises on the identification of bioactive terpenoids from bark extracts of Croton scabious  bedd. An endemic plant of Euphorbiaceae family by phytochemical tests and GC-MS analytical methods and some of the important identified terpenoids were docked using Schrodinger Glide software 2019_1 with Human cyclin-dependent kinase 2 complexed with CDK4 inhibitor (PDB ID:1GII) and Human Estrogen receptor α ligand-binding domain in complex with 4-Hydroxy Tamoxifen (PDB ID:3ERT) as breast cancer inhibitors. Crystal structure of the EGFR kinase domain in complex with Gefitinib (PDB ID:2ITY) and Crystal structure of VEGFR2 (juxtamembrane and kinase domains) in complex with sunitinib (PDB ID: 4AGD) was selected to assess lung cancer-inhibiting the potential of these molecules. Fenretinide had revealed significant inhibitory activity on CDK, aromatase, and epidermal growth factor receptors to substantiate anticancer activity against breast & Lung cancers among the identified terpenoids.