Computational Approaches in Natural Product Drug Discovery and Development

Sarker, SD ORCID: 0000-0003-4038-0514, Abdelfattah, GMM and Al Groshi, A ORCID: 0000-0002-6460-0908 (2026) Computational Approaches in Natural Product Drug Discovery and Development. Journal of Medicinal Natural Products, 3 (1). ISSN 2982-1975

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Abstract

Natural products remain a major source of new therapeutic agents, and many clinically important drugs originate from bioactive scaffolds refined through modern chemistry. Traditional discovery approaches rely on empirical knowledge and labour-intensive extraction, and they face challenges such as variability in source materials, limited standardisation, and ethical considerations. Advances in computational science now create new opportunities for discovery and development. Cheminformatics, artificial intelligence, and network pharmacology provide rapid screening, predictive modelling, and mechanistic interpretation. The integration of genomics, transcriptomics, proteomics, and metabolomics creates a systems-level perspective on biosynthetic pathways and molecular complexity. This perspective strengthens analytical accuracy, reduces material requirements, and supports sustainable innovation. This review describes the evolution of natural-product drug discovery in the computational era and highlights the role of digital technologies in modern product development.

Item Type:	Article
Subjects:	R Medicine > RM Therapeutics. Pharmacology R Medicine > RS Pharmacy and materia medica
Divisions:	Pharmacy and Biomolecular Sciences
Publisher:	Scilight Press
Date of acceptance:	23 March 2026
Date of first compliant Open Access:	27 March 2026
Date Deposited:	27 Mar 2026 15:57
Last Modified:	27 Mar 2026 15:57
DOI or ID number:	10.53941/jmnp.2026.100006
URI:	https://researchonline.ljmu.ac.uk/id/eprint/28306

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