Natural products in antiparasitic drug discovery: advances, opportunities and challenges

Xiaofei Shang, Lixia Dai, Xinyuan Cao, Yudong Ma, Ilgekbayeva Gulnaz, Xiaolou Miao, Xiuhui Li and Xiaorong Yang

Nat. Prod. Rep., 2025, 42, 1419
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Catch-enrich-release approach for amine-containing natural products

Michelle Jessy Müller, Andrea Dorst, Constanze Paulus, Imran Khan and Simon Sieber

Chem. Commun., 2022, 58, 12560
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Ring systems in natural products: structural diversity, physicochemical properties, and coverage by synthetic compounds

Ya Chen, Cara Rosenkranz, Steffen Hirte and Johannes Kirchmair

Nat. Prod. Rep., 2022, 39, 1544
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Computational Approaches to Enzyme Inhibition by Marine Natural Products in the Search for New Drugs

Federico Gago

Marine Drugs, 2023, 21, 100
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Computer Science Technology in Natural Products Research: A Review of Its Applications and Implications

Keiko Ogawa, Daiki Sakamoto and Rumiko Hosoki

Chem. Pharm. Bull., 2023, 71, 486
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Mechanistic insights and clinical perspectives on anticancer natural compounds from dietary polyphenols

Fatiha Ghilane, Nasreddine El Omari, Khang Wen Goh, Ilhame Bourais, Youssef Bakri, Hassan El Btaouri and Abdelhakim Bouyahya

Journal of Functional Foods, 2025, 133, 106991
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Molecular tweaking by generative cheminformatics and ligand–protein structures for rational drug discovery

Ashwini K. Nangia

Bioorganic Chemistry, 2024, 153, 107920
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Natural Product Synthesis in the 21st Century: Beyond the Mountain Top

Ryan A. Shenvi

ACS Cent. Sci., 2024, 10, 519
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Scaffold Generator: a Java library implementing molecular scaffold functionalities in the Chemistry Development Kit (CDK)

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J Cheminform, 2022, 14
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RETRACTED: Artificial Intelligence in Natural Product Drug Discovery: Current Applications and Future Perspectives

Amit Gangwal and Antonio Lavecchia

J. Med. Chem., 2025, 68, 3948
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Marine diterpenoid targets STING palmitoylation in mammalian cells

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Commun Chem, 2023, 6
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Direct α-C–H Alkylation of Structurally Diverse Alcohols via Combined Tavaborole and Photoredox Catalysis

Tianyi Sun, Ruyi Jin, Yan Yang, Yuqi Jia, Shuxu Hu, Yanqi Jin, Qin Wang, Ziyu Li, Yifan Zhang, Jiming Wu, Yuxin Jiang, Xiaoqing Lv and Shihui Liu

Org. Lett., 2022, 24, 7637
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Pristimerin inhibits thioredoxin reductase in the treatment of non-small cell lung cancer

Yajun Chu, Qianhe Xu, Xiedong Zhou, Qiuying Nie, Xiaojun Yao, Jianguo Fang and Junmin Zhang

Acta Materia Medica, 2024, 3
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Computer‐aided Evaluation of Polyvalent Medications’ Pharmacological Potential. Multiphytoadaptogen as a Case Study

O. A. Bocharova, N. S. Ionov, I. V. Kazeev, V. E. Shevchenko, E. V. Bocharov, R. V. Karpova, O. P. Sheychenko, A. A. Aksyonov, S. V. Chulkova, V. G. Kucheryanu, A. V. Revishchin, G. V. Pavlova, V. S. Kosorukov, D. A. Filimonov, A. A. Lagunin, V. B. Matveev, N. V. Pyatigorskaya, I. S. Stilidi and V. V. Poroikov

Molecular Informatics, 2023, 42
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Quantification of binding capacity of natural products to target proteins by sensors integrating SERS labeling and photocrosslinked molecular probes

Jianhui Xie, Shuying Mao, Yanglan Zhao, Guimin Zhang, Jingchun Yao, Yongxia Guan, Jizhong Yan and Hui Zhang

Analytica Chimica Acta, 2024, 1317, 342911
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Hosts engineering and in vitro enzymatic synthesis for the discovery of novel natural products and their derivatives

Huanyu Zhang, Lanping Guo, Yaowu Su, Rubing Wang, Wenqi Yang, Wenrong Mu, Liangshuang Xuan, Luqi Huang, Juan Wang and Wenyuan Gao

Critical Reviews in Biotechnology, 2024, 44, 1121
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Comparative analysis of an anthraquinone and chalcone derivatives-based virtual combinatorial library. A cheminformatics “proof-of-concept” study

Said Moshawih, Parham Hadikhani, Ayesha Fatima, Hui Poh Goh, Nurolaini Kifli, Vijay Kotra, Khang Wen Goh and Long Chiau Ming

Journal of Molecular Graphics and Modelling, 2022, 117, 108307
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Chemical Probes Review: Choosing the Right Path Towards Pharmacological Targets in Drug Discovery, Challenges and Future Perspectives

Ashima Ahuja, Sonia Singh and Yogesh Murti

CCHTS, 2024, 27, 2544
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The Potential and Underlying Mechanisms of Punicalagin in Mitigating Enterotoxigenic Escherichia coli-Induced Diarrhea

Xiang-Guang Li, Xiaowen Zhao, Jie Zheng, Changxiu Xian, Zhizhong Liu and Hanwei Chen

The Journal of Nutrition, 2025, 155, 3168
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Investigating the anti-obesity potential of Nelumbo nucifera leaf bioactive compounds through machine learning and computational biology methods

Hongyun Huang, Chengyu Liu, Can Cao, Moxi Chen, Ruyin Li and Jianchun Yu

Front. Pharmacol., 2024, 15
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Pyrimidine-containing natural products: occurrences and biological activities

Jian-Neng Yao, Yongjie Zhu, He-Ping Chen and Yihua Chen

Nat. Prod. Bioprospect., 2026, 16
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Convergent and divergent biosynthetic strategies towards phosphonic acid natural products

Kou-San Ju and Satish K. Nair

Current Opinion in Chemical Biology, 2022, 71, 102214
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Design and synthesis of a library of C2-substituted sulfamidoadenosines to probe bacterial permeability

Shibin Zhao, Julian Maceren, Mia Chung, Samantha Stone, Raphael Geißen, Melissa L. Boby, Bradley S. Sherborne and Derek S. Tan

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Chemoenzymatic Synthesis of Novel Cytotoxic Epoxyketones Using the Eponemycin Biosynthetic Enzyme EpnF

Broderick C. Corless, Raphael Geißen, Nicholas A. Prescott, Yael David, David A. Scheinberg and Derek S. Tan

ACS Chem. Biol., 2023, 18, 1360
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Novel p-Hydroxybenzoic Acid Derivative Isolated from Bacopa procumbens and Its Antibacterial Activity

Elizabeth Vargas-Anaya, Alejandro Zamilpa, Manasés González-Cortazar, Blanca Eda Domínguez-Mendoza, Ma. Dolores Pérez-García, Minerva Rosas Morales, Ada María Ríos Cortés and Valentin López Gayou

Antibiotics, 2025, 14, 591
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Efficacy of natural products on premature ovarian failure: a systematic review and meta-analysis of preclinical studies

Hangqi Hu, Jiacheng Zhang, Xiyan Xin, Yuxin Jin, Yutian Zhu, Haolin Zhang, Ruiwen Fan, Yang Ye and Dong Li

J Ovarian Res, 2024, 17
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Discovery and Synthesis of a Naturally Derived Protein Kinase Inhibitor that Selectively Inhibits Distinct Classes of Serine/Threonine Kinases

Lin Du, Brice A. P. Wilson, Ning Li, Rohan Shah, Masoumeh Dalilian, Dongdong Wang, Emily A. Smith, Antony Wamiru, Ekaterina I. Goncharova, Ping Zhang and Barry R. O’Keefe

J. Nat. Prod., 2023, 86, 2283
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Latin American Natural Product Database (LANaPDB): An Update

Alejandro Gómez-García, Daniel A Acuña Jiménez, William J Zamora, Haruna L Barazorda-Ccahuana, Miguel Á. Chávez-Fumagalli, Marilia Valli, Adriano D Andricopulo, Vanderlan da S Bolzani, Dionisio A Olmedo, Pablo N Solís, Marvin J Núñez, Johny R Rodríguez Pérez, Hoover A Valencia Sánchez, Héctor F Cortés Hernández, Oscar M Mosquera Martinez and José L Medina-Franco

J. Chem. Inf. Model., 2024, 64, 8495
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Antimicrobial Acetophenone and Phenalenone Derivatives from a Soil-Derived Fungus Penicillium Verrucisporum JX1

Yongyong Zhang, Jiarong Pan, Huiping Hu, Yuting Tang, Hengyi Lin, Zheng Ma, Penglai Fan and Xiachang Wang

HETEROCYCLES, 2022, 104
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Phyto4Health: Database of Phytocomponents from Russian Pharmacopoeia Plants

Nikita Ionov, Dmitry Druzhilovskiy, Dmitry Filimonov and Vladimir Poroikov

J. Chem. Inf. Model., 2023, 63, 1847
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Natural products as the calcium channel blockers for the treatment of arrhythmia: Advance and prospect

Lu Xiao, Xing-Juan Chen, Ji-Kang Feng, Wei-Na Li, Shuo Yuan and Ying Hu

Fitoterapia, 2023, 169, 105600
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Profiling Chemobiological Connection between Natural Product and Target Space Based on Systematic Analysis

Disheng Wang, Xue Li, Yicheng Miao and Qiang Zhang

IJMS, 2023, 24, 11265
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Cryptic Cerulenin Rearrangement in Ketosynthase Covalent Inhibition

Ziran Jiang, Jeffrey A. Chen, Osama G. Mohamed, Jennifer Huynh, Aochiu Chen, Ashootosh Tripathi, James J. La Clair and Michael D. Burkart

J. Am. Chem. Soc., 2024, 146, 20370
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Integrating digital chemistry within the broader chemistry community

David Dalmau and Juan V. Alegre-Requena

Trends in Chemistry, 2024, 6, 459
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Design, synthesis, and repurposing of O-aminoalkyl-sulfuretin analogs towards discovery of potential lead compounds as antileishmanial agents

Ahmed H.E. Hassan, Trong-Nhat Phan, Suyeon Moon, Chae Hyeon Lee, Yeon Ju Kim, Soo Bin Cho, Selwan M. El-Sayed, Yeonwoo Choi, Joo Hwan No and Yong Sup Lee

European Journal of Medicinal Chemistry, 2023, 251, 115256
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Search for new steroidal glycosides with anti-cancer potential from natural resources

Yukiko Matsuo and Yoshihiro Mimaki

J Nat Med, 2024, 78, 807
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67 million natural product-like compound database generated via molecular language processing

Dillon W. P. Tay, Naythan Z. X. Yeo, Krishnan Adaikkappan, Yee Hwee Lim and Shi Jun Ang

Sci Data, 2023, 10
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Time-Dependent Comparison of the Structural Variations of Natural Products and Synthetic Compounds

Yi Liu, Mingzhu Cai, Yuxin Zhao, Zilong Hu, Ping Wu and De-Xin Kong

IJMS, 2024, 25, 11475
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Expanding chemistry through in vitro and in vivo biocatalysis

Elijah N. Kissman, Max B. Sosa, Douglas C. Millar, Edward J. Koleski, Kershanthen Thevasundaram and Michelle C. Y. Chang

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Recent advances of synthetic strategies toward macrocyclic drugs

Fei Liu and Xiaolong Min

Tetrahedron Letters, 2025, 169, 155760
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Design, Synthesis, and Repurposing of Rosmarinic Acid-β-Amino-α-Ketoamide Hybrids as Antileishmanial Agents

Ahmed H.E. Hassan, Waleed A. Bayoumi, Selwan M. El-Sayed, Trong-Nhat Phan, Taegeun Oh, Gyeongpyo Ham, Kazem Mahmoud, Joo Hwan No and Yong Sup Lee

Pharmaceuticals, 2023, 16, 1594
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Clinical development and informatics analysis of natural and semi-synthetic flavonoid drugs: A critical review

Kuo Xu, Xia Ren, Jintao Wang, Qin Zhang, Xianjun Fu and Pei-Cheng Zhang

Journal of Advanced Research, 2024, 63, 269
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Structural modification of natural and synthetic quinones for antiviral screening against human important flaviviruses

Julio Aguiar-Pech, Manuel Parra-Cardeña, Jesús Ku-Cachón, K. Jaqueline Ciau-Carrillo, Guadalupe Ayora-Talavera, Henry Puerta-Guardo and Rocío Borges-Argaez

Natural Product Research, 2026, 1
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From molecules to data: the emerging impact of chemoinformatics in chemistry

Anup Basnet Chetry and Keisuke Ohto

J Cheminform, 2025, 17
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Not Drug-like, but Like Drugs: Cnidaria Natural Products

Claire Laguionie-Marchais, A. Louise Allcock, Bill J. Baker, Ellie-Ann Conneely, Sarah G. Dietrick, Fiona Kearns, Kate McKeever, Ryan M. Young, Connor A. Sierra, Sylvia Soldatou, H. Lee Woodcock and Mark P. Johnson

Marine Drugs, 2021, 20, 42
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Tandem mass spectral metabolic profiling of 54 actinobacterial strains and their 459 mutants

Dillon W. P. Tay, Lee Ling Tan, Elena Heng, Nadiah Zulkarnain, Elaine Jinfeng Chin, Zann Yi Qi Tan, Chung Yan Leong, Veronica Wee Pin Ng, Lay Kien Yang, Deborah C. S. Seow, Yoganathan Kanagasundaram, Siew Bee Ng, Yee Hwee Lim and Fong Tian Wong

Sci Data, 2024, 11
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High-throughput protein crystallography to empower natural product-based drug discovery

Raphael Meneghello, Joane K. Rustiguel, Evandro Ares de Araújo, Rafael de Felício, Arthur Zanetti N. Fernandes, Everton L. F. Ferreira, Juliana R. Gubiani, Agnes A. S. Takeda, Amanda Araujo, Caio C. de Lima Silva, Ariane F. Bertonha, Raquel P. M. Urano, Daniel M. Trindade, Thiago M. Cunha, Alisson C. Cardoso, Roberto G. S. Berlinck, Andrey F. Ziem Nascimento and Daniela B. B. Trivella

Acta Crystallogr F Struct Biol Commun, 2025, 81, 179
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