Research Article

Virtual Screening and Molecular Docking of Natural Compounds as Selective Inhibitors of Mutant NRAS in Melanoma

Number: 10 June 14, 2026
EN

Virtual Screening and Molecular Docking of Natural Compounds as Selective Inhibitors of Mutant NRAS in Melanoma

Abstract

Melanoma is an aggressive and currently incurable skin cancer, primarily affecting individuals with light skin pigmentation. Key oncogenic drivers include mutations in BRAF, NRAS, CDK4 and MITF, with signaling mediated mainly through the MAPK and PI3K–Akt pathways. MEK inhibitors have shown limited clinical success, emphasizing the need for novel therapeutic agents. In this study, structure-based virtual screening and molecular docking were employed to identify natural products that inhibit mutant NRAS. The crystal structure of wild-type NRAS was obtained from the Protein Data Bank and clinically relevant mutations (Gly12, Gly13, Gln61) were introduced computationally. A library of natural compounds from the ZINC database was screened, identifying candidates based on binding free energy. Eleven top-ranking compounds were further analyzed for binding interactions, revealing stabilizing hydrogen bonds and hydrophobic contacts, particularly involving residues Phe28 and Asp119. These compounds exhibited strong predicted affinity for the NRAS mutant binding site, representing promising scaffolds for further development. The results demonstrate the utility of computational approaches to accelerate early-stage drug discovery targeting oncogenic NRAS in melanoma.

Keywords

Ethical Statement

No any animals have been used in this study. It's a pure computation study of Melanoma skin cancer.

Thanks

The authors gratefully acknowledge Dr. Rohan Meshram from Savitribai Phule Pune University for his invaluable guidance and support throughout the study

References

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Details

Primary Language

English

Subjects

Structural Biology

Journal Section

Research Article

Publication Date

June 14, 2026

Submission Date

October 11, 2025

Acceptance Date

April 9, 2026

Published in Issue

Year 2026 Number: 10

APA
Baladhye, V., & Das, N. (2026). Virtual Screening and Molecular Docking of Natural Compounds as Selective Inhibitors of Mutant NRAS in Melanoma. International Journal of Chemistry and Technology, 10, 1-9. https://doi.org/10.32571/ijct.1801063
AMA
1.Baladhye V, Das N. Virtual Screening and Molecular Docking of Natural Compounds as Selective Inhibitors of Mutant NRAS in Melanoma. Int. J. Chem. Technol. 2026;(10):1-9. doi:10.32571/ijct.1801063
Chicago
Baladhye, Vijay, and Nayanika Das. 2026. “Virtual Screening and Molecular Docking of Natural Compounds As Selective Inhibitors of Mutant NRAS in Melanoma”. International Journal of Chemistry and Technology, nos. 10: 1-9. https://doi.org/10.32571/ijct.1801063.
EndNote
Baladhye V, Das N (June 1, 2026) Virtual Screening and Molecular Docking of Natural Compounds as Selective Inhibitors of Mutant NRAS in Melanoma. International Journal of Chemistry and Technology 10 1–9.
IEEE
[1]V. Baladhye and N. Das, “Virtual Screening and Molecular Docking of Natural Compounds as Selective Inhibitors of Mutant NRAS in Melanoma”, Int. J. Chem. Technol., no. 10, pp. 1–9, June 2026, doi: 10.32571/ijct.1801063.
ISNAD
Baladhye, Vijay - Das, Nayanika. “Virtual Screening and Molecular Docking of Natural Compounds As Selective Inhibitors of Mutant NRAS in Melanoma”. International Journal of Chemistry and Technology. 10 (June 1, 2026): 1-9. https://doi.org/10.32571/ijct.1801063.
JAMA
1.Baladhye V, Das N. Virtual Screening and Molecular Docking of Natural Compounds as Selective Inhibitors of Mutant NRAS in Melanoma. Int. J. Chem. Technol. 2026;:1–9.
MLA
Baladhye, Vijay, and Nayanika Das. “Virtual Screening and Molecular Docking of Natural Compounds As Selective Inhibitors of Mutant NRAS in Melanoma”. International Journal of Chemistry and Technology, no. 10, June 2026, pp. 1-9, doi:10.32571/ijct.1801063.
Vancouver
1.Vijay Baladhye, Nayanika Das. Virtual Screening and Molecular Docking of Natural Compounds as Selective Inhibitors of Mutant NRAS in Melanoma. Int. J. Chem. Technol. 2026 Jun. 1;(10):1-9. doi:10.32571/ijct.1801063