Advances, opportunities, and challenges in methods for interrogating the structure activity relationships of natural products

Christine Mae F. Ancajas, Abiodun S. Oyedele, Caitlin M. Butt and Allison S. Walker

Nat. Prod. Rep., 2024, 41, 1543
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Navigating the chemical space of natural products from diverse sources: a chemoinformatics perspective

Yi Liu, Zhen Tian, Bohong Xu and De-Xin Kong

Phytochem Rev, 2026, 25, 2389
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Unveiling the hidden harms: a review on the deeper exploration of side effects of oncotherapy

Amrutashree Hota and Badal Kumar Mandal

Med Oncol, 2025, 43
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In Vitro and In Silico Studies of the Biological Activities of Some Secondary Metabolites Belonging to Ficus sur Forssk (Moraceae): Towards Optimization of Wighteone Metabolite

Eitel Ngoh Misse Mouelle, Mohamed Foundikou Nsangou, Hans Merlin Tsahnang Fofack, Dieunedort Mboutchak, Pierre Roger Koliye, Baruch Amana Ateba, Fidele Ntie‐Kang, Sergi Herve Akone and Emmanuel Ngeufa Happi

Chemistry & Biodiversity, 2025, 22
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Current practice, challenges and future opportunities in the safety assessment of newly expressed proteins in genetically modified plants

Josep Casacuberta, Francisco Barro, Albert Braeuning, Ruud de Maagd, Michelle M. Epstein, Thomas Frenzel, Jean‐Luc Gallois, Frits Koning, Antoine Messéan, F. Javier Moreno, Fabien Nogué, Giovanni Savoini, Alan H. Schulman, Christoph Tebbe, Eve Veromann, Michele Ardizzone, Luca Belmonte, Martina Bonatti, Ian Dewhurst, Ivan Dimitrov, Arianna Ferrari, Tilemachos Goumperis, Kevin Hogeveen, Aleksandra Lewandowska, Robin Ornsrud, Nikoletta Papadopoulou, Konstantinos Paraskevopoulos, Tommaso Raffaello, Reinhilde Schoonjans, Elisabeth Waigmann, Elena Sánchez‐Brunete and Antonio Fernandez Dumont

EFS2, 2025, 23
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The interplay of p38 MAPK signaling and mitochondrial metabolism, a dynamic target in cancer and pathological contexts

Nadin H. Sarg, Dana M. Zaher, Nour N. Abu Jayab, Salma H. Mostafa, Hussein H. Ismail and Hany A. Omar

Biochemical Pharmacology, 2024, 225, 116307
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Catharanthus roseus (L.) G. Don: A herb with the potential for curing breast cancer

Syeda Syesha Saman, Aqsa Hanif, Sawsan S. Al-Rawi, Ahmad H. Ibrahim, Muhammad Adnan Iqbal, Sabha Khalid, Adnan Majeed, Athar Mahmood and Farhan Ahmad

Next Research, 2025, 2, 100218
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Chemoinformatic Characterization of NAPROC-13: A Database for Natural Product 13C NMR Dereplication

Juan F. Avellaneda-Tamayo, Naicolette A. Agudo-Muñoz, Javier E. Sánchez-Galán, José L. López-Pérez and José L. Medina-Franco

J. Nat. Prod., 2024, 87, 2216
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Targeting Hypoglycemic Natural Products from the Cloud Forest Plants Using Chemotaxonomic Computer-Assisted Selection

Cecilia I. Mayo-Montor, Abraham Vidal-Limon, Víctor Manuel Loyola-Vargas, Oscar Carmona-Hernández, José Martín Barreda-Castillo, Juan L. Monribot-Villanueva and José A. Guerrero-Analco

IJMS, 2024, 25, 10881
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Comprehensive in silico analysis of 5,7-dimethoxycoumarin (citropten): pharmacokinetic, toxicological, and multi-target docking insights for potential neuropharmacological applications

Vikram P. Jadhav and Pradeep Kumar Mohanty

MGM J Med Sci, 2025, 12, 657
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Deep Learning Approaches for Predicting Bioactivity of Natural Compounds

Parixit Prajapati, Princy Shrivastav, Jigna Prajapati and Bhupendra Prajapati

NPJ, 2026, 16
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Discovery of multitarget-directed small molecule inhibitors from Andrographis paniculata for Nipah virus disease therapy: Molecular docking, molecular dynamics simulation and ADME-Tox profiling

Manisha Mandal and Shyamapada Mandal

Chemical Physics Impact, 2024, 8, 100493
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Procyanidin A2, a polyphenol autophagy-enhancer, ameliorates hyperglycemia through multifaceted insulin-related mechanisms

Bo-Rim Song, Sung Kyu Yoon, Chang Hyung Lee, Fanar Hamad Alshammari, Chi-Yeol Yoo, Kyu-Shik Jeong, Dong-Sun Lee and Sang-Han Lee

Sci Rep, 2025, 15
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AI-Assisted Drug Discovery from Phytoconstituents: Predicting Drug–Target Interactions

Muskan Tomar

PJS, 2026
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Bacterial secondary metabolites as resistance-modifying adjuvants: microbial origins, molecular mechanisms, and translational relevance

Victor Uchenna Chigozie and Charles Okechukwu Esimone

Front. Microbiol., 2026, 17
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Computational Discovery of CDK8 Inhibitors From Natural Compounds in NPACT Database

Nguyen Xuan Ha, Nguyen Van Trang, Truong Thi Binh Giang, Nguyen Hoang Hao and Phan Thi Thuy

Chemistry & Biodiversity, 2026, 23
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Artificial Intelligence for Natural Products Drug Discovery in Neurodegenerative Therapies: A Review

Francesco Fontanella, Tiziana D’Alessandro, Emanuele Nardone, Claudio De Stefano, Caterina Vicidomini and Giovanni N. Roviello

Biomolecules, 2026, 16, 129
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Artificial Intelligence-Driven Natural Product Discovery for Cancer Metastasis and Chemoresistance: From Computational Prediction to Preclinical Validation

Mohamed Ali Hussein and Gnanasekar Munirathinam

Cancers, 2026, 18, 719
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Computational discovery of dual potential inhibitors of SARS‐CoV‐2 spike/ACE2 and Mpro: 3D-pharmacophore, docking-based virtual screening, quantum mechanics and molecular dynamics

Boris D. Bekono, Pascal Amoa Onguéné, Conrad V. Simoben, Luc C. O. Owono and Fidele Ntie-Kang

Eur Biophys J, 2024, 53, 277
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Food Nutrients and Bioactive Compounds for Managing Metabolic Dysfunction-Associated Steatotic Liver Disease: A Comprehensive Review

Erdenetsogt Dungubat, Kohei Fujikura, Masahiko Kuroda, Toshio Fukusato and Yoshihisa Takahashi

Nutrients, 2025, 17, 2211
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The aryl hydrocarbon receptor: structure, signaling, physiology and pathology

Xavier Coumoul, Robert Barouki, Charlotte Esser, Thomas Haarmann-Stemmann, B. Paige Lawrence, Jörg Lehmann, Pedro Moura-Alves, Iain A. Murray, Christiane A. Opitz, Gary H. Perdew and William Bourguet

Sig Transduct Target Ther, 2026, 11
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Network Pharmacology as a Tool to Investigate the Antioxidant and Anti-Inflammatory Potential of Plant Secondary Metabolites—A Review and Perspectives

Anna Merecz-Sadowska, Arkadiusz Sadowski, Hanna Zielińska-Bliźniewska, Karolina Zajdel and Radosław Zajdel

IJMS, 2025, 26, 6678
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Redefining Chemoresistance: Natural Bioactives as Molecular Modulators at the Cancer–Tumor Microenvironment Interface

Claudia Reytor-González, Emilia Jiménez-Flores, Natalí González and Daniel Simancas-Racines

IJMS, 2025, 26, 8037
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Aptamers for the Delivery of Plant-Based Compounds: A Review

Joana Gamboa, Pedro Lourenço, Carla Cruz and Eugenia Gallardo

Pharmaceutics, 2024, 16, 541
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Assessment of the conceivable inhibitory activity of pathogenic microorganisms extracted from seaweed using phytochemicals, antioxidants, and in-silico molecular dynamic simulation

Eman A. Alwaleed, Nahaa M. Alotaibi, Abdallah Tegeldein Mansour, Mashaill A. Alghamdi and Asmaa S. Abdelgaliel

Sci Rep, 2024, 14
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Nutraceuticals Targeting Cannabinoid Receptor 1 and Transient Receptor Potential Vanilloid 1 for Pain Relief: A Computational Screening Approach

Tahseen Hasan, Mostafa Mohammadi, Ali Jabbari, Hamed A Flaifel and Hassan Mirzaei

Cureus, 2025
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Natural products and nutraceuticals in the management of chronic inflammatory diseases: efficacy, mechanisms, and comparative insights

Polu Picheswara Rao

Inflammopharmacol, 2025, 33, 5777
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African Natural Products Database (ANPDB): A resource for exploring the therapeutic potential of natural compounds from Africa

Jude Y Betow, Ammar Qaseem, Boris D Bekono, Yue Feng, Aurélien F A Moumbock, Conrad V Simoben, Smith B Babiaka, Solange A Tanyi, Vanessa A Shu, Ariane T Ndi, Pascal Amoa Onguéné, Clovis S Metuge, Simeon Akame, Donatus B Eni, Cyril T Namba-Nzanguim, Mathieu J M Tjegbe, Marianka N L Dikande, Patience T Akeh, Sounders Balgah, Cyprian D Meh, Akachukwu Ibezim, Idris F Tabi, Yvette I Malange, Bakoh Ndingkokhar, Leonel E Njume, Kiran K Telukunta, Said Amrani, Oyere T Ebob, Wolfgang Sippl, Stefan Günther and Fidele Ntie-Kang

Nucleic Acids Research, 2026, 54, D1336
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Receptor-mediated nose-to-brain delivery of drug combination-loaded polymeric nanocarriers for the treatment of glioblastoma- current progress and future perspectives part I: receptor-mediated nose-to-brain delivery approaches for glioblastoma

Zufika Qamar, Saif Ahmad Khan, Pallavi Kumari, Mariya Khan, Pushadapu Veera Venkata Siva Krishna, Shweta Dang, Sanjula Baboota, Asgar Ali and Javed Ali

Expert Opinion on Drug Delivery, 2026, 23, 247
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Stress-Induced Plant Specialized Metabolism: Signaling, Multi-Omics Integration, and Plant-Derived Antimicrobial Metabolites to Combat Antimicrobial Resistance

Luis Enrique Pérez-Sánchez, Luis Mario Ayala-Guerrero, Aarón Mendieta-Moctezuma, Miguel Angel Villalobos-López and Selma Ríos-Meléndez

Plants, 2026, 15, 193
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Current Treatments, Emerging Therapeutics, and Natural Remedies for Inflammatory Bowel Disease

Karma Yeshi, Tenzin Jamtsho and Phurpa Wangchuk

Molecules, 2024, 29, 3954
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Targeting MMP-7 in idiopathic pulmonary fibrosis: An integrative in vivo and in silico evaluation of the therapeutic potential of Tylophora indica

Dibyendu Halder, Md Sabbir Khan, Than Sue, Mohammad Ali, Umme Mim Sad Jahan, Md Atiquzzaman, Marina Khatun, Md Khairul Islam, Rabeya Bashree Keya, Arif Hasan and Md Asaduzzaman Sikder

Computers in Biology and Medicine, 2025, 196, 110867
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Novel aryl hydrocarbon receptor agonists as potential anti-inflammatory therapeutics: Identification and validation through drug repurposing

Janine Haupt, Oliver Keminer, Christina Neser, Björn Windshügel, Vivien Wiltzsch, Johannes R. Schmidt, Palina Pliushcheuskaya, Georg Künze, Ulrike Scholz, Claudia Müller, Gustavo Henrique Oliveira da Rocha, Melina K. Biermann, Daniela Zdzieblo, Marco Metzger, Ingolf Schiefke, Markus F. Neurath, Britta Siegmund, Carsten Claussen, Ulrike Köhl, Gerd Geisslinger, Mirko Buchholz, Stefan Kalkhof and Jörg Lehmann

Biochemical Pharmacology, 2025, 240, 117066
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Natural Products Repository of Costa Rica (NAPRORE-CR): An Open-Access Database

Daniel A. Acuña-Jiménez, Jose Rodríguez-Zúñiga, Daniela Gutiérrez-Ramírez, Ricardo Quesada-Grosso, Valery Conejo-López, Kelvin Arce-Villalobos, William J. Zamora and José L. Medina-Franco

J. Chem. Inf. Model., 2025, 65, 10269
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Epigallocatechin gallate with nobiletin as a novel combination therapy to induce autophagy and apoptosis in oral cancer

Siyu Zhu, Byunggook Kim, Ok-Su Kim, Guowu Ma, Sunhun Kim, Young Kim, Jaeseok Kang, Weiyi Wang and Okjoon Kim

Toxicology and Applied Pharmacology, 2025, 500, 117380
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StreptomeDB 4.0: a comprehensive database of streptomycetes natural products enriched with protein interactions and interactive spectral visualization

Yue Feng, Ammar Qaseem, Aurélien F A Moumbock, Shuling Pan, Pascal A Kirchner, Conrad V Simoben, Yvette I Malange, Smith B Babiaka, Mingjie Gao and Stefan Günther

Nucleic Acids Research, 2025, 53, D724
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Natural products in antimalarial drug discovery: progress, emerging technologies, and future directions

Ethel Chikwaro, Stephen Nyoni, Joice Ndlovu and Ryman Shoko

All Life, 2026, 19
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NaturAr: A Collaborative, Open-Source Database of Natural Products from Argentinian Biodiversity for Drug Discovery and Bioprospecting

Leandro Martínez Heredia, Patricia A. Quispe, Julián F. Fernández and Martin J. Lavecchia

J. Chem. Inf. Model., 2025, 65, 1889
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Computational Insights into Aldose Reductase Inhibition by Soy Isoflavones: A Pathway To Diabetes Mitigation

Md. Nazim Uddin, Miah Roney, Jie Wang, Mohd Fadhlizil Fasihi Mohd Aluwi and Md. Mamunur Rashid

J Pharm Innov, 2026, 21
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Natural Products in the Treatment of Retinopathy of Prematurity: Exploring Therapeutic Potentials

Jong-Ik Heo and Juhee Ryu