Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
Review
. 2024 Aug 13;25(16):8792.
doi: 10.3390/ijms25168792.

Phytochemicals in Drug Discovery-A Confluence of Tradition and Innovation

Patience Chihomvu  1 , A Ganesan  2 , Simon Gibbons  3 , Kevin Woollard  4 , Martin A Hayes  1
Affiliations
Review

Phytochemicals in Drug Discovery-A Confluence of Tradition and Innovation

Patience Chihomvu et al. Int J Mol Sci. .

Abstract

Phytochemicals have a long and successful history in drug discovery. With recent advancements in analytical techniques and methodologies, discovering bioactive leads from natural compounds has become easier. Computational techniques like molecular docking, QSAR modelling and machine learning, and network pharmacology are among the most promising new tools that allow researchers to make predictions concerning natural products' potential targets, thereby guiding experimental validation efforts. Additionally, approaches like LC-MS or LC-NMR speed up compound identification by streamlining analytical processes. Integrating structural and computational biology aids in lead identification, thus providing invaluable information to understand how phytochemicals interact with potential targets in the body. An emerging computational approach is machine learning involving QSAR modelling and deep neural networks that interrelate phytochemical properties with diverse physiological activities such as antimicrobial or anticancer effects.

Keywords: natural products; phytochemicals; traditional medicine.

PubMed Disclaimer

Conflict of interest statement

P.C., K.W., and M.A.H. are employed by the company AstraZeneca. K.W., and M.A.H. are shareholders. The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest.

Figures

Figure 1
Figure 1
Phytochemicals used as drugs. Apomorphine (1), arteether (2) and galantamine (3).
Figure 2
Figure 2
Synthetic small molecule drugs approved by the FDA in 2023. Bexagliflozin (BrenzavvyTM) (4), sotalgliflozin (InpefaTM) (5), zuranolone (ZurzuvaeTM) (6), and vamorolone (7) (AgamreeTM).
Figure 3
Figure 3
Phytochemicals found in FilsuvezTM are composed of a mixture of pentacyclic triterpenes betulin (8), lupeol (9), betulinic acid (10), erythrodiol (11), and oleanolic acid (12) [23].
Figure 4
Figure 4
The sesquiterpene germacrone (13), synergistic with the antiviral agent oseltamivir.
Figure 5
Figure 5
Phytochemicals showing anti-HIV potential adapted from [39]. Created with BioRender.com.
Figure 6
Figure 6
The co-delivery of phytochemicals in cancer therapy * adapted from [52], created with BioRender.com.
Figure 7
Figure 7
Chemical structures of taxane (14), ellipticine (15), camptothecin (16), combretastatin (17), curcumin (18), podophyllotoxin (19), homoharringtonine (20).
Figure 8
Figure 8
Phytochemicals and their mechanisms of action against drug resistance in microorganisms adapted from [22,79]. Created with BioRender.com.
Figure 9
Figure 9
Sequential Stages in Phytochemical Drug Discovery and Development.
Figure 10
Figure 10
Chemical structures of liquiritin (21), apigenin (22), quercetin (23), luteolin (24), and neoandrographolide (25).
Figure 11
Figure 11
Bayogenin (26) asiatic acid (27), and andrographolide (28), potential leads against HK2.
Figure 12
Figure 12
The phytochemical demethylzeylasteral (29) is a glucocorticoid receptor antagonist.
See this image and copyright information in PMC

References

    1. Atanasov A.G., Zotchev S.B., Dirsch V.M., Orhan I.E., Banach M., Rollinger J.M., Barreca D., Weckwerth W., Bauer R., Bayer E., et al. Natural products in drug discovery: Advances and opportunities. Nat. Rev. Drug Discov. 2021;20:200–216. doi: 10.1038/s41573-020-00114-z. - DOI - PMC - PubMed
    1. Ourmazd A., Moffat K., Lattman E.E. Structural biology is solved—Now what? Nat. Methods. 2022;19:24–26. doi: 10.1038/s41592-021-01357-3. - DOI - PubMed
    1. Lemonnier N., Zhou G.-B., Prasher B., Mukerji M., Chen Z., Brahmachari S.K., Noble D., Auffray C., Sagner M. Traditional Knowledge-based Medicine: A Review of History, Principles, and Relevance in the Present Context of P4 Systems Medicine. Prog. Prev. Med. 2017;2:e0011. doi: 10.1097/pp9.0000000000000011. - DOI
    1. Pei S.-J. Ethnobotanical Approaches of Traditional Medicine Studies: Some Experiences From Asia. Pharm. Biol. 2001;39((Suppl. 1)):S74–S79. - PubMed
    1. Garcia S. Pandemics and Traditional Plant-Based Remedies. A Historical-Botanical Review in the Era of COVID19. Front. Plant Sci. 2020;11:571042. doi: 10.3389/fpls.2020.571042. - DOI - PMC - PubMed

MeSH terms

LinkOut - more resources