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In Silico Molecular Docking of Ocimum sanctum Phytochemicals: Targeting Key Biomarkers in Oral Cancer
Vidhya Rekha Umapathy1, Bhuminathan Swamikannu2, Prabhu Manickam Natarajan3
1Department of Public Health Dentistry, Thai Moogambigai Dental College and Hospital, Dr. M.G.R. Educational and Research Institute, Chennai, Tamil Nadu, India.
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.
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