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Molecular Keys to Bioactivity: Pharmacophore and SAR Exploration in Organic Compounds

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

Deadline for manuscript submissions: 30 November 2025 | Viewed by 370

Special Issue Editor


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Guest Editor
Departament of Functional and Morphological Science, Faculty of Medicine and Pharamacy, Dunarea de Jos University, 800010 Galati, Romania
Interests: drug design; medicinal chemistry; material science; vascular surgery; vascular diseases; endovascular surgery; aortic diseases
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Special Issue Information

Dear Colleagues,

This Special Issue aims to bring together cutting-edge research and reviews focused on the structure–activity relationships (SAR) and pharmacophore modeling of natural and synthetic organic bioactive compounds. We invite contributions that explore how molecular architecture, particularly aspects such as chirality, functional group orientation, and lipophilicity, affects biological activity and target specificity.

A special emphasis will be placed on how these compounds interact with protein receptors, enzymes, and biomembranes, as well as how these molecular interactions can influence complex biological processes such as morphogenesis, cell signaling, and tissue organization. The issue seeks to highlight both computational and experimental approaches, including but not limited to molecular docking, dynamics simulations, QSAR modeling, synthetic strategies, and biological assays.

This Special Issue provides a platform for interdisciplinary contributions spanning medicinal chemistry, chemical biology, pharmacology, and developmental biology. Its goal is to identify and optimize novel bioactive compounds with therapeutic or developmental relevance. Topics of interest include (but are not limited to):

  • Structure–activity relationship (SAR) studies of natural and synthetic bioactives
  • Pharmacophore modeling and validation
  • Chiral recognition and enantioselective activity in biological systems
  • Protein–ligand and membrane–ligand interactions
  • Small-molecule modulators of morphogenetic pathways
  • Molecular docking and dynamics in drug design
  • Target identification and mechanism-of-action studies
  • Design and synthesis of functionalized organic scaffolds

Dr. Claudiu N. Lungu
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 100 words) can be sent to the Editorial Office for announcement on this website.

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

  • structure–activity relationship
  • pharmacophore
  • chirality
  • bioactive molecules
  • morphogenesis
  • protein targets
  • membrane interaction
  • natural products
  • synthetic organic compounds
  • drug discovery

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Published Papers (1 paper)

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Review

47 pages, 986 KiB  
Review
Integrating Genomics and Molecular Biology in Understanding Peritoneal Adhesion
by Mirela Lungu, Claudiu N. Lungu, Andreea Creteanu and Mihaela C. Mehedinti
Curr. Issues Mol. Biol. 2025, 47(6), 475; https://doi.org/10.3390/cimb47060475 - 19 Jun 2025
Viewed by 260
Abstract
Peritoneal adhesions following surgical injury remain a major clinical challenge, often resulting in severe complications, such as intestinal obstruction, chronic pain, and infertility. This review systematically integrates recent genomic and molecular biology insights into the pathogenesis of peritoneal adhesions, explicitly focusing on molecular [...] Read more.
Peritoneal adhesions following surgical injury remain a major clinical challenge, often resulting in severe complications, such as intestinal obstruction, chronic pain, and infertility. This review systematically integrates recent genomic and molecular biology insights into the pathogenesis of peritoneal adhesions, explicitly focusing on molecular pathways, including TGF-β signaling, COX-2-mediated inflammatory responses, fibrinolytic balance (tPA/PAI-1), angiogenesis pathways (VEGF, PDGF), and extracellular matrix remodeling (MMPs/TIMPs). Newly conducted transcriptomic and proteomic analyses highlight distinct changes in gene expression patterns in peritoneal fibroblasts during adhesion formation, pinpointing critical roles for integrins, cadherins, selectins, and immunoglobulin superfamily molecules. Recent studies indicate significant shifts in TGF-β isoforms expression, emphasizing isoform-specific impacts on fibrosis and scarring. These insights reveal substantial knowledge gaps, particularly the differential regulatory mechanisms involved in fibrosis versus normal reparative reperitonealization. Future therapeutic strategies could target these molecular pathways and inflammatory mediators to prevent or reduce adhesion formation. Further research into precise genetic markers and the exploration of targeted pharmacological interventions remain pivotal next steps in mitigating postoperative adhesion formation and improving clinical outcomes. Full article
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