In Silico Molecular Docking of Ocimum sanctum Phytochemicals: Targeting Key Biomarkers in Oral Cancer

Abstract

Background: Oral cancer is the sixth most common cancer occurring anywhere in the globe. Cancers of the mouth are caused by tobacco and alcohol overuse, and also between pre-malignancy and full-fledged malignancy. In order to avoid the onset of illness, proper cleanliness of the mouth is important. Objective: In this study we aimed to identify the potential inhibitor for Aurora kinase B as a potential therapeutic target for oral cancer from the phytocompounds from Ocimum sanctum. Methodology: Compounds from Ocimum sanctum were screened against Aurora kinase B using a structure-based virtual screening approach using Pyrx software. Based on the scoring parameters best compounds were chosen to analysis the interaction by using Discovery studio visualizer. Results: Four compounds—pedunculin, nevadensin, chrysoeriol, and genistein were selected as the most promising leads based on the scoring parameter. Conclusion: These chemicals could be potential therapeutic candidates that need to be investigated further in the laboratory.

Keywords

• aurora kinase b
• molecular docking
• ocimum sanctum
• oral cancer