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GC–MS analysis, pharmacokinetic properties, molecular docking and dynamics simulation of bioactives from Curcumis maderaspatanus to target oral cancer

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Abstract

Oral cancer (OC) which is the most predominant malignant epithelial neoplasm in the oral cavity, is the 8th commonest type of cancer globally. Natural products are excellent sources of functionally active compounds and essential nutrients that play an important role in cancer therapeutics. Using the structure-based virtual screening, drug-likeness, toxicity, and molecular dynamics simulation, the current study focused on the evaluation of anticancer activity of bioactive compounds from Curcumis maderaspatanus. AURKA, CDK1, and VEGFR-2 proteins which play a crucial role in the development and progression of oral cancer was selected as targets and 216 phytochemicals along with a known reference inhibitor were docked against these target proteins. Based on the docking score, it was found that phytochemicals namely 3-Benzoyl-2,4(1H,3H)-Pyrimidinedione (− 8.0 kcal/mol), 1-Cyclohexylethanol, trifluoroacetate (− 6.3 kcal/mol), and Alpha-Curcumene (− 8.9 kcal/mol) interacts with AURKA, CDK1, and VEGFR-2 with highest binding affinity. The molecular dynamics simulation demonstrated that the best docked complexes exhibited excellent structural stability in terms of RMSD, RSMF, SASA and Rg for a period of 100 ns. Altogether, our computational analysis reveals that the bioactives from C. maderaspatanus could emerge as efficacious drug candidates in oral cancer therapy.

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Funding

DST SERB, Government of India, EEQ/2022/001047.

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Authors and Affiliations

  1. School of Life Sciences, B S Abdur Rahman Crescent Institute of Science and Technology, GST Road, Vandalur, Chennai, Tamil Nadu, 600048, India

    Ronisha Shankar Rao

  2. School of Interdisciplinary Design and Innovation, Indian Institute of Information Technology, Design and Manufacturing, Kancheepuram, Chennai, Tamil Nadu, 600127, India

    Deepak Saravanan & Monisha Mohan

Authors
  1. Ronisha Shankar Rao
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  2. Deepak Saravanan
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  3. Monisha Mohan
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Contributions

MM conceived the idea. RSR and DS executed the computational work. MM and RSR jointly wrote the paper.

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Correspondence to Monisha Mohan.

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Rao, R.S., Saravanan, D. & Mohan, M. GC–MS analysis, pharmacokinetic properties, molecular docking and dynamics simulation of bioactives from Curcumis maderaspatanus to target oral cancer. In Silico Pharmacol. 12, 16 (2024). https://doi.org/10.1007/s40203-023-00177-x

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