Molecular Docking of Phytocompounds of Lamiaceae Family Targeting the Oncogene Protein [PDB ID: 5p21]

Abstract

Traditionally, plants such as Mentha spicata, Plectranthus amboinicus, and Ocimum sanctum from lamiaceae are used for anticancer and other medicinal purposes. The present study deals with the analysis of binding affinity mechanism of 10 selected compounds (Apigenin, Benzaldehyde, Eugenol, Geraniol, Limonene, Luteolin, Vanillin, Niacin, Linoleic acid and Butyric acid) of a few plants belonging to lamiaceae family against the cancer targets oncogene protein (PDB I.D-5P21) using Autodock 4.0 software. Based on the result, most of the selected herbal lead compounds were effective on the target oncogene protein. Predominantly, Luteolin was showed maximum interaction with oncogene protein (binding score -7.83) followed by Apigenin (-7.65), Eugenol (-6.36), Niacin (-6.26) and Vanillin (-6.07). This result will be helpful to select the anticancer drugs from lamiaceae family effectively with low cost. Further, the selected significant compounds will be tested in in vitro and in vivo studies.