Mapping In Silico Strategies for Natural Product-Derived Candidates in Atopic Dermatitis: A Bibliometric Analysis and Methodological Review

Authors

  • Mauly Rahadatul Aisya Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Syiah Kuala, Banda Aceh 23111, Indonesia
  • Khalijah Awang Department of Chemistry, Faculty of Science, Universiti Malaya, Kuala Lumpur 50603, Malaysia
  • Khairan Khairan School of Mathematics and Applied Sciences, Universitas Syiah Kuala, Banda Aceh 23111, Indonesia; Department of Pharmacy, Faculty of Mathematics and Natural Sciences, Universitas Syiah Kuala, Banda Aceh 23111, Indonesia
  • Trina Ekawati Tallei Department of Biology, Faculty of Mathematics and Natural Sciences, Universitas Sam Ratulangi, Manado 95115, Indonesia
  • Rinaldi Idroes School of Mathematics and Applied Sciences, Universitas Syiah Kuala, Banda Aceh 23111, Indonesia; Department of Pharmacy, Faculty of Mathematics and Natural Sciences, Universitas Syiah Kuala, Banda Aceh 23111, Indonesia

DOI:

https://doi.org/10.60084/mp.v4i2.458

Keywords:

Atopic dermatitis, Bibliometric , In silico , Methodological review, Natural products

Abstract

Atopic dermatitis (AD) is a chronic inflammatory skin disease with a complex pathogenesis involving multiple molecular targets and biological pathways. The multicomponent nature of natural products broadens the range of potential compound-target interactions, supporting the use of in silico approaches to identify and prioritize therapeutic candidates. This review aimed to map the development of in silico strategies used to prioritize natural product-derived candidates for AD and to evaluate how these strategies have been applied across the literature. A bibliometric analysis and a methodological review were conducted on 70 articles retrieved from Scopus up to August 2026. Although no publication-year restriction was applied, the earliest article meeting the inclusion criteria was published in 2020, with publication output increasing over time. Molecular docking was employed in 57 studies (81.4%), network pharmacology in 53 studies (75.7%), molecular dynamics in 18 studies (25.7%), and dedicated ADMET screening in 11 studies (15.7%). The methodological review revealed variations in analytical workflow, ranging from candidate selection using databases or chemical profiling to target prioritization and evaluation of molecular interactions. Differences were also observed in data sources, selection criteria, analytical parameters, protocol validation, and the degree of methodological integration. These findings indicate substantial methodological diversity and highlight the need to align methods with study objectives, report analytical parameters more clearly, and strengthen connections between successive stages of analysis.

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2026-09-25

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Aisya, M. R., Awang, K., Khairan, K., Tallei, T. E., & Idroes, R. (2026). Mapping In Silico Strategies for Natural Product-Derived Candidates in Atopic Dermatitis: A Bibliometric Analysis and Methodological Review. Malacca Pharmaceutics, 4(2), 74–92. https://doi.org/10.60084/mp.v4i2.458

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Copyright (c) 2026 Mauly Rahadatul Aisya, Khalijah Awang, Khairan Khairan, Trina Ekawati Tallei, Rinaldi Idroes

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