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Advances in Molecular Biology and Therapeutics: From Natural Products to Pharmaceutical Agents

A special issue of Current Issues in Molecular Biology (ISSN 1467-3045). This special issue belongs to the section "Molecular Pharmacology".

Deadline for manuscript submissions: 30 September 2026 | Viewed by 1507

Special Issue Editor


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Guest Editor
Department of Chemistry, Faculty of Medicine, University of Niš, Niš, Serbia
Interests: medicinal chemistry; pharmacology

Special Issue Information

Dear Colleagues,

Natural products remain a privileged source of chemical diversity, offering unparalleled opportunities for the discovery and optimization of therapeutic agents. The rapid evolution of molecular biology and integrative technologies has transformed our ability to dissect biomolecular mechanisms, predict pharmacological behavior, and translate structural insights into innovative treatments.

This Special Issue of Current Issues in Molecular Biology will spotlight advances that bridge natural product research with pharmaceutical innovation. We welcome contributions that employ state-of-the-art methodologies, including structure-based drug design, quantitative structure–activity relationship (QSAR) modeling, molecular dynamics simulations, omics-driven target identification, and ADMET profiling. Submissions that address urgent biomedical challenges—such as antimicrobial resistance, emerging viral pathogens, neurodegenerative disorders, metabolic dysfunctions, and cancer—are particularly encouraged.

We invite original research articles, comprehensive reviews, and perspectives that not only advance molecular understanding but also provide translational insights with potential clinical relevance. We particularly encourage interdisciplinary submissions that integrate experimental and computational approaches, fostering collaboration across the molecular sciences. By establishing an interdisciplinary forum that unites chemists, biologists, pharmacologists, and computational scientists, this Special Issue seeks to address pressing global health priorities. Through the integration of fundamental discoveries with applied innovation, it aims to inspire novel strategies that accelerate the journey from molecular insight to therapeutic impact.

Dr. Budimir S. Ilić
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-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Current Issues in Molecular Biology is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2200 CHF (Swiss Francs). 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 products
  • molecular biology
  • medicinal chemistry
  • drug discovery
  • therapeutic agents
  • molecular dynamics
  • QSAR modeling
  • ADMET profiling
  • antimicrobial resistance
  • translational pharmacology

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Published Papers (2 papers)

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Research

23 pages, 20649 KB  
Article
Metabolomics and Network Pharmacology-Based Screening of Candidate Hepatoprotective Metabolites in Fermented Dendrobium officinale Against Acetaminophen-Induced Liver Injury
by Haiyue Pang, Hongtan Wu, Yu Zhong, Yiheng Deng, Yadong Feng, Gueyhorng Wang and Chihli Yu
Curr. Issues Mol. Biol. 2026, 48(3), 242; https://doi.org/10.3390/cimb48030242 - 25 Feb 2026
Viewed by 464
Abstract
Dendrobium officinale exhibits hepatoprotective potential against acetaminophen-induced liver injury (AILI). Fermentation has been proposed as a strategy to enhance the utilization and efficacy of herbal medicines. However, whether yeast fermentation improves the hepatoprotective effects of D. officinale remains unclear. This study investigated whether [...] Read more.
Dendrobium officinale exhibits hepatoprotective potential against acetaminophen-induced liver injury (AILI). Fermentation has been proposed as a strategy to enhance the utilization and efficacy of herbal medicines. However, whether yeast fermentation improves the hepatoprotective effects of D. officinale remains unclear. This study investigated whether fermentation of D. officinale flower extract with Saccharomyces cerevisiae (1002S) enhances its protective effects against AILI, compared with a nonfermented extract (DOFE). Hepatoprotective efficacy was evaluated in male C57BL/6 mice, which received 1002S or DOFE (500 mg/kg, oral gavage) for 7 days before an acute acetaminophen challenge. Untargeted metabolomics and network pharmacology analyses were used to characterize fermentation-associated metabolic alterations and to explore potential pathways related to the observed effects. Metabolomic profiling revealed distinct metabolic differences between 1002S and DOFE. Network pharmacology analysis indicated predicted targets of fermentation-associated metabolites were associated with the phosphoinositide 3-kinase (PI3K)/ protein kinase B (Akt) and Janus kinase (JAK)/signal transducer and activator of transcription proteins (STAT) signaling pathways. In vivo, 1002S more effectively alleviated hepatocellular necrosis and significantly reduced serum alanine aminotransferase (ALT) and aspartate aminotransferase (AST) levels. Increased expression of nuclear factor erythroid 2-related factor 2 (Nrf2), superoxide dismutase 2 (SOD2), solute carrier family 7 member 11 (SLC7A11) and glutathione peroxidase 4 (GPX4) was observed in liver tissues. Molecular docking suggested hemsleyanoside may contribute to these effects. Collectively, S. cerevisiae fermentation enhanced the antioxidant and hepatoprotective efficacy of D. officinale flower extract, supporting its potential development for AILI prevention. Full article
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33 pages, 7630 KB  
Article
In Silico Molecular Docking and Pharmacokinetic Evaluation of Cannabinoid Derivatives as Multi-Target Inhibitors for EGFR, VEGFR-1, and VEGFR-2 Proteins
by Akhtar Ayoobi and Hyong Woo Choi
Curr. Issues Mol. Biol. 2026, 48(2), 204; https://doi.org/10.3390/cimb48020204 - 12 Feb 2026
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Abstract
Cancer therapy development increasingly focuses on multi-target approaches to inhibit key proteins involved in tumor growth and angiogenesis. This study explored the potential inhibitory interactions of 110 cannabinoid derivatives using molecular docking simulations against epidermal growth factor receptor (EGFR), vascular endothelial growth factor [...] Read more.
Cancer therapy development increasingly focuses on multi-target approaches to inhibit key proteins involved in tumor growth and angiogenesis. This study explored the potential inhibitory interactions of 110 cannabinoid derivatives using molecular docking simulations against epidermal growth factor receptor (EGFR), vascular endothelial growth factor receptor-1 (VEGFR-1), and VEGFR-2. Blind docking with AutoDock Vina identified eight recurrent hits across all three targets, including polar THC glucuronides and more drug-like cannabinoid scaffolds. Among these, 2′-Hydroxy-Delta (9)-THC and Ajulemic Acid combined favorable multi-target binding with superior predicted pharmacokinetic properties compared with other cannabinoids and reference inhibitors (lapatinib, motesanib, and sorafenib). ADME predictions highlighted Ajulemic Acid as the most promising oral candidate, showing optimal molecular weight, high oral bioavailability, and good gastrointestinal absorption, while 2′-Hydroxy-Delta (9)-THC exhibited potential for central nervous system exposure due to predicted blood–brain barrier permeability. In contrast, glucuronidated THC metabolites and highly lipophilic cannabinol esters displayed strong docking scores but suboptimal drug-likeness, suggesting prodrug- or metabolite-like behavior rather than suitability as primary oral leads. Toxicity predictions classified all compounds as moderately toxic, with Ajulemic Acid showing a comparatively more favorable safety profile. These findings do not demonstrate biological inhibition and should be interpreted strictly as hypothesis-generating computational evidence, providing a rational framework for future in vivo and in vitro validations. Full article
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