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Molecular Strategies for the Discovery, Optimization, and Efficient Use of Green Pesticides

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Pharmacology".

Deadline for manuscript submissions: 20 September 2026 | Viewed by 1239

Editor

Dr. Hongjian Song

E-Mail Website
Guest Editor
State Key Laboratory of Elemento-Organic Chemistry, Research Institute of Elemento-Organic Chemistry, Nankai University, Tianjin 300071, China
Interests: isolation; identification; total synthesis; structural optimization of natural-product-based pesticides; design; synthesis; bioactivity evaluation; structure–activity relationship studies; novel high-efficiency green pesticides
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

This Special Issue aims to showcase cutting-edge research at the intersection of molecular science and sustainable agriculture, focusing on advancing green pesticide development to address critical challenges in crop protection—balancing high efficacy against pests/pathogens with minimal environmental impact, low toxicity to non-target organisms, and reduced residue accumulation.

The scope encompasses the full molecular workflow of green pesticide innovation, from the discovery of novel active molecules (via target protein structure-based design, natural product mining, and functional genomics) to their optimization (through structure–activity relationship modeling and precision modification) and efficient deployment (using smart delivery systems and molecular-level regulation). Interdisciplinary approaches integrating molecular biology, structural biology, computational modeling, and nanotechnology are particularly encouraged.

Related topics include, but are not limited to, the following: rational design of target-specific pesticides; biosynthetic gene cluster exploration for natural product-derived actives; quantitative structure–activity relationship (QSAR)-guided molecular refinement; stimuli-responsive nanocarriers for targeted delivery; and molecular mechanisms underlying pesticide selectivity and environmental compatibility.

This Special Issue is guest edited by Dr. Hongjian Song, with Professor Qiang Bian from Nankai University serving as co-organizer. By bringing together diverse perspectives from molecular science and sustainable agriculture, this Special Issue aims to foster collaboration among researchers, agronomists, and industry professionals, accelerating the translation of molecular strategies into practical, eco-friendly pest management solutions for global agriculture.

Dr. Hongjian Song
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 250 words) can be sent to the Editorial Office for assessment.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-anonymized peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • natural-product-based pesticides
  • total synthesis
  • structural optimization
  • bioactivity evaluation
  • structure–activity relationship

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Published Papers (2 papers)

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Research

28 pages, 11033 KB  
Article
Molecular Dynamics Insights into Cassia tora-Derived Phytochemicals as Dual Insecticidal and Antifungal Agents Against Tomato Tuta absoluta and Alternaria solani
by Tijjani Mustapha, Nathaniel Luka Kwarau, Rajesh B. Patil, Huatao Tang, Mai-Abba Ishiyaku Abdullahi, Sheng-Yen Wu and Youming Hou
Int. J. Mol. Sci. 2026, 27(3), 1410; https://doi.org/10.3390/ijms27031410 - 30 Jan 2026
Viewed by 510
Abstract
The pressing need for sustainable, plant-based alternatives is highlighted by the growing resistance of agricultural pests to synthetic pesticides. This study examined the pesticidal potential of phytocompounds from C. tora discovered by GC–MS analysis against important tomato insect (T. absoluta) and [...] Read more.
The pressing need for sustainable, plant-based alternatives is highlighted by the growing resistance of agricultural pests to synthetic pesticides. This study examined the pesticidal potential of phytocompounds from C. tora discovered by GC–MS analysis against important tomato insect (T. absoluta) and fungal pathogen (A. solani). The binding stability and interaction dynamics of specific metabolites with fungal virulence (polygalacturonase, MAP kinase HOG1, and effector AsCEP50) and insect neuromuscular (ryanodine receptor and sodium channel protein) targets were assessed using molecular docking and 100 ns molecular dynamics simulations. Among the screened compounds, squalene and 4,7,10,13,16,19-docosahexaenoic acid, methyl ester (DHAME) exhibited the strongest binding affinities and conformational stability, with MM-GBSA binding free energies of −38.09 kcal·mol−1 and −52.81 kcal·mol−1 for squalene complexes in T. absoluta and A. solani, respectively. Persistent hydrophobic and mixed hydrophobic–polar contacts that stabilised active-site residues and limited protein flexibility were found by ProLIF analysis. These lively and dynamic profiles imply that DHAME and squalene may interfere with calcium signalling and stress-response pathways, which are essential for the survival and pathogenicity of pests. Hydrophobic interactions were further confirmed as the primary stabilising force by the preponderance of van der Waals and nonpolar solvation energies. The findings show that C. tora metabolites, especially squalene and DHAME, are promising environmentally friendly biopesticide candidates that have both insecticidal and antifungal properties. Their development as sustainable substitutes in integrated pest management systems are supported by their stability, binding efficacy and predicted biosafety. Full article
(This article belongs to the Special Issue Molecular Strategies for the Discovery, Optimization, and Efficient Use of Green Pesticides)
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13 pages, 1095 KB  
Article
Insights on Stereoselective Residue and Degradation of Spirotetramat Enantiomers on Tubifex of the Qinghai Plateau
by Hongyu Chen, Yang Zhang, Kaifu Zheng, Shuo Shen, Shujing Yu and Wei Li
Int. J. Mol. Sci. 2026, 27(3), 1170; https://doi.org/10.3390/ijms27031170 - 23 Jan 2026
Viewed by 375
Abstract
This study established an HPLC-MS/MS method to quantify the enantiomers of spirotetramat in tubifex. To assess the accuracy and precision of the approach, recovery tests were conducted for insecticide. For all enantiomers, the limits of detection were 0.003 mg/kg. The quantization limits were [...] Read more.
This study established an HPLC-MS/MS method to quantify the enantiomers of spirotetramat in tubifex. To assess the accuracy and precision of the approach, recovery tests were conducted for insecticide. For all enantiomers, the limits of detection were 0.003 mg/kg. The quantization limits were 0.01 mg/kg. Spirotetramat enantiomers recovery rates in tubifex were found to be between 81 and 114%, with relative standard deviations being less than 7%. The half-lives of spirotetramat enantiomers in tubifex were 3.81–10.58 d, respectively. The 22.4% spirotetramat suspension was sprayed on tubifex three times at a low dosage (high dosage advised). After 14 days after harvesting, the terminal residues of spirotetramat enantiomers in the tubifex were less than 0.03 mg/kg. The findings offer a quantitative foundation for setting China’s maximum residue limits as well as a recommendation for the safe and responsible usage of spirotetramat enantiomers in tubifex. Full article
(This article belongs to the Special Issue Molecular Strategies for the Discovery, Optimization, and Efficient Use of Green Pesticides)
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