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Bioactive Molecules: Structure-Activity Relationship

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

Deadline for manuscript submissions: closed (10 April 2025) | Viewed by 6962

Special Issue Editor


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Department of Chemistry, Universitatea Babes-Bolyai din Cluj-Napoca, Cluj Napoca, Romania
Interests: medicinal chemistry; drug discovery; molecular modeling; molecular descriptors
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Due to low efficacy, off-target delivery, time consumption, and high costs, Drug design and development pose significant challenges for pharmaceutical firms and scientists. Additionally, the complexity and scale of data from genomics, proteomics, microarrays, and clinical trials further complicate drug discovery. However, artificial intelligence (AI) and machine learning (ML) technologies, including artificial neural networks and deep learning algorithms, have revolutionized this field, offering promising solutions. Artificial intelligence principles have been utilized in various aspects of drug development, including classifying active and inactive compounds, monitoring drug release, conducting pre-clinical and clinical development, screening drugs in primary and secondary stages, developing biomarkers, optimizing pharmaceutical manufacturing, identifying bioactivity and physiochemical properties, predicting toxicity, and determining the mode of action. In this view, the search for bioactive molecules is further expanded. Quantitative Structure-Activity Relationship (QSAR) serves as a computational tool to uncover connections between the structural features of chemical compounds and their biological activities, pivotal in drug discovery. QSAR methodologies, including the latest advancements in 3D-QSAR, offer significant benefits during the lead optimization stage of drug discovery. They complement bioinformatics and leverage the increasing accessibility of data. Overall, the structure-activity relationship remains the primary tool for screening, identifying, and selecting bioactive molecules.

This special issue addresses all bioactive molecules, especially QSAR-based methodologies (but not limited to QSAR) used to identify or further develop these compounds.

Research articles, including bioactive molecules and related QSAR studies, are welcome. Also, reviews regarding bioactive molecules and QSAR-based methodologies are further appreciated.

Dr. Claudiu N. Lungu
Guest Editor

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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

  • bioactive molecules
  • quantitative structure activity relationship (QSAR)
  • QSAR based methodologies
  • QSAR multi-target
  • drug design and discovery
  • drug repurposing

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Published Papers (2 papers)

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Research

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18 pages, 6927 KiB  
Article
Pereskia sacharosa Griseb. (Cactaceae) Prevents Lipopolysaccharide-Induced Neuroinflammation in Rodents via Down-Regulating TLR4/CD14 Pathway and GABAA γ2 Activity
by María Fernanda Prado-Fernández, Víctor Manuel Magdaleno-Madrigal, Emmanuel Cabañas-García, Samuel Mucio-Ramírez, Salvador Almazán-Alvarado, Eugenio Pérez-Molphe-Balch, Yenny Adriana Gómez-Aguirre and Edith Sánchez-Jaramillo
Curr. Issues Mol. Biol. 2024, 46(7), 6885-6902; https://doi.org/10.3390/cimb46070411 - 3 Jul 2024
Cited by 1 | Viewed by 1714
Abstract
Pereskia sacharosa Griseb. is a plant used in traditional herbal medicine to treat inflammation. We analyzed the phenolic content of P. sacharosa leaves (EEPs) by liquid chromatography–tandem mass spectrometry (LC-MS/MS) and investigated the anti-inflammatory properties of EEPs and its flavonoid fraction (F10) in [...] Read more.
Pereskia sacharosa Griseb. is a plant used in traditional herbal medicine to treat inflammation. We analyzed the phenolic content of P. sacharosa leaves (EEPs) by liquid chromatography–tandem mass spectrometry (LC-MS/MS) and investigated the anti-inflammatory properties of EEPs and its flavonoid fraction (F10) in animal models subjected to acute neuroinflammation induced by bacterial lipopolysaccharide (LPS). Coronal brain sections of C57BL/6JN male mice or Wistar male rats administered with EEPs or F10 before LPS were subjected to in situ hybridization to determine c-fos and CD14 mRNA levels in the hypothalamus or GABAA γ2 mRNA levels in the hippocampus. Theta oscillations were recorded every 6 h in the hippocampus of Wistar rats. In total, five flavonoids and eight phenolic acids were identified and quantified in P. sacharosa leaves. Either EEPs or F10 crossed the blood–brain barrier (BBB) into the brain and reduced the mRNA expression of c-fos, CD14, and GABAA γ2. A decrease in theta oscillation was observed in the hippocampus of the LPS group, while the F10 + LPS group overrode the LPS effect on theta activity. We conclude that the bioactive compounds of P. sacharosa reduce the central response to inflammation, allowing the early return of ambulatory activity and well-being of the animal. Full article
(This article belongs to the Special Issue Bioactive Molecules: Structure-Activity Relationship)
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Review

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21 pages, 1306 KiB  
Review
Sickle Cell Disease: Current Drug Treatments and Functional Foods with Therapeutic Potential
by Elisângela Gonçalves, Slim Smaoui, Miguel Brito, J. M. Oliveira, Ana Paula Arez and Loleny Tavares
Curr. Issues Mol. Biol. 2024, 46(6), 5845-5865; https://doi.org/10.3390/cimb46060349 - 12 Jun 2024
Cited by 2 | Viewed by 4802
Abstract
Sickle cell anemia (SCA), the most common form of sickle cell disease (SCD), is a genetic blood disorder. Red blood cells break down prematurely, causing anemia and often blocking blood vessels, leading to chronic pain, organ damage, and increased infection risk. SCD arises [...] Read more.
Sickle cell anemia (SCA), the most common form of sickle cell disease (SCD), is a genetic blood disorder. Red blood cells break down prematurely, causing anemia and often blocking blood vessels, leading to chronic pain, organ damage, and increased infection risk. SCD arises from a single-nucleotide mutation in the β-globin gene, substituting glutamic acid with valine in the β-globin chain. This review examines treatments evaluated through randomized controlled trials for managing SCD, analyzes the potential of functional foods (dietary components with health benefits) as a complementary strategy, and explores the use of bioactive compounds as functional food ingredients. While randomized trials show promise for certain drugs, functional foods enriched with bioactive compounds also hold therapeutic potential. Further research is needed to confirm clinical efficacy, optimal dosages, and specific effects of these compounds on SCD, potentially offering a cost-effective and accessible approach to managing the disease. Full article
(This article belongs to the Special Issue Bioactive Molecules: Structure-Activity Relationship)
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