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. 2024 Dec;16(Suppl 5):S4792-S4799.
doi: 10.4103/jpbs.jpbs_1251_24. Epub 2025 Jan 30.

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

Vidhya Rekha Umapathy  1 , Bhuminathan Swamikannu  2 , Prabhu Manickam Natarajan  3 , Renuka Devi  4 , M S Nandini  5 , Vimalarani  4 , Periyasamy Vijayalakshmi  6
Affiliations

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

Vidhya Rekha Umapathy et al. J Pharm Bioallied Sci. 2024 Dec.

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; Ocimum sanctum; molecular docking; oral cancer.

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Conflict of interest statement

There are no conflicts of interest.

Figures

Figure 1
Figure 1
Comparative analysis of binding energy obtained from PyRx
Figure 2
Figure 2
Molecular interaction of Aurora B with (a) Chrysoeriol, (b) Genistein, (c) Baicalin, and (d) Apigenin. The interactions between Aurora B and their best compounds are depicted in Figure 2(a-d)
Figure 3
Figure 3
Binding pattern of selected best compounds
See this image and copyright information in PMC

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