MOLECULAR DOCKING AS A TOOL FOR STRUCTURAL ELUCIDATION OF BIOACTIVE COMPOUNDS: A REVIEW

Akorede Ajibola; Rıdwan Lawal; Esther Ojumah; Caleb Ofili

doi:10.55549/zbs.1949886

MOLECULAR DOCKING AS A TOOL FOR STRUCTURAL ELUCIDATION OF BIOACTIVE COMPOUNDS: A REVIEW

Abstract

Structural elucidation is an important step in chemical, pharmaceutical, biochemical, and natural product research because it helps researchers identify a compound and understand how its atoms are arranged. Traditional techniques such as nuclear magnetic resonance spectroscopy, mass spectrometry, infrared spectroscopy, ultraviolet spectroscopy, and X-ray crystallography remain the main methods used for structure determination. However, these methods may sometimes face difficulties, especially when compounds have closely related structures, are unstable, or are obtained in very small quantities. Molecular docking has become a useful computational tool that can support structural elucidation by providing information on how an identified or proposed compound may interact with a biological target. It does not replace experimental methods, but it can help explain the possible relationship between chemical structure and biological activity. In docking studies, a ligand is placed into the binding site of a protein to predict its binding pose, interaction pattern, and possible binding strength. This is useful in natural product research, drug discovery, and studies involving bioactive compounds, where researchers often need to understand how a compound may produce its observed activity. Molecular docking can also support the comparison of related compounds, interpretation of structure–activity relationships, and selection of promising molecules for further testing. Despite its usefulness, docking has limitations, including issues with protein flexibility, scoring accuracy, ligand preparation, and binding site selection. Therefore, docking results should be interpreted carefully and supported with experimental data, validation methods, molecular dynamics simulation, and biological assays where possible. This review discusses the principles, workflow, applications, limitations, and future relevance of molecular docking as a complementary tool in structural elucidation.

Keywords

Molecular docking, structural elucidation, Bioactive compounds;, Protein–ligand interaction, Natural products, Drug discovery, Computational chemistry, In silico studies

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Primary Language

English

Subjects

Structural Biology, Biochemistry and Cell Biology (Other)

Journal Section

Review

Authors

Akorede Ajibola ^*
0009-0009-4837-2093
Nigeria

Rıdwan Lawal
0000-0002-4029-1864
Nigeria

Esther Ojumah
0000-0001-5803-1772
United States

Caleb Ofili
0009-0008-8059-4377
Nigeria

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July 20, 2026

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May 15, 2026

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June 18, 2026

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Year 2026 Volume: 7 Number: 3

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https://doi.org/10.55549/zbs.1949886

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https://izlik.org/JA46NZ92FB

APA

Ajibola, A., Lawal, R., Ojumah, E., & Ofili, C. (2026). MOLECULAR DOCKING AS A TOOL FOR STRUCTURAL ELUCIDATION OF BIOACTIVE COMPOUNDS: A REVIEW. Zeugma Biological Science, 7(3), 57-73. https://doi.org/10.55549/zbs.1949886

AMA

1.Ajibola A, Lawal R, Ojumah E, Ofili C. MOLECULAR DOCKING AS A TOOL FOR STRUCTURAL ELUCIDATION OF BIOACTIVE COMPOUNDS: A REVIEW. zbs. 2026;7(3):57-73. doi:10.55549/zbs.1949886

Chicago

Ajibola, Akorede, Rıdwan Lawal, Esther Ojumah, and Caleb Ofili. 2026. “MOLECULAR DOCKING AS A TOOL FOR STRUCTURAL ELUCIDATION OF BIOACTIVE COMPOUNDS: A REVIEW”. Zeugma Biological Science 7 (3): 57-73. https://doi.org/10.55549/zbs.1949886.

EndNote

Ajibola A, Lawal R, Ojumah E, Ofili C (July 1, 2026) MOLECULAR DOCKING AS A TOOL FOR STRUCTURAL ELUCIDATION OF BIOACTIVE COMPOUNDS: A REVIEW. Zeugma Biological Science 7 3 57–73.

IEEE

[1]A. Ajibola, R. Lawal, E. Ojumah, and C. Ofili, “MOLECULAR DOCKING AS A TOOL FOR STRUCTURAL ELUCIDATION OF BIOACTIVE COMPOUNDS: A REVIEW”, zbs, vol. 7, no. 3, pp. 57–73, July 2026, doi: 10.55549/zbs.1949886.

ISNAD

Ajibola, Akorede - Lawal, Rıdwan - Ojumah, Esther - Ofili, Caleb. “MOLECULAR DOCKING AS A TOOL FOR STRUCTURAL ELUCIDATION OF BIOACTIVE COMPOUNDS: A REVIEW”. Zeugma Biological Science 7/3 (July 1, 2026): 57-73. https://doi.org/10.55549/zbs.1949886.

JAMA

1.Ajibola A, Lawal R, Ojumah E, Ofili C. MOLECULAR DOCKING AS A TOOL FOR STRUCTURAL ELUCIDATION OF BIOACTIVE COMPOUNDS: A REVIEW. zbs. 2026;7:57–73.

MLA

Ajibola, Akorede, et al. “MOLECULAR DOCKING AS A TOOL FOR STRUCTURAL ELUCIDATION OF BIOACTIVE COMPOUNDS: A REVIEW”. Zeugma Biological Science, vol. 7, no. 3, July 2026, pp. 57-73, doi:10.55549/zbs.1949886.

Vancouver

1.Akorede Ajibola, Rıdwan Lawal, Esther Ojumah, Caleb Ofili. MOLECULAR DOCKING AS A TOOL FOR STRUCTURAL ELUCIDATION OF BIOACTIVE COMPOUNDS: A REVIEW. zbs. 2026 Jul. 1;7(3):57-73. doi:10.55549/zbs.1949886

MOLECULAR DOCKING AS A TOOL FOR STRUCTURAL ELUCIDATION OF BIOACTIVE COMPOUNDS: A REVIEW

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