Recent Advances in Drug Synthesis and Drug Discovery

A special issue of Biomedicines (ISSN 2227-9059). This special issue belongs to the section "Drug Discovery, Development and Delivery".

Deadline for manuscript submissions: 28 February 2025 | Viewed by 1034

Special Issue Editor


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Guest Editor
Department of Chemistry, University of Illinois Chicago, Chicago, IL 60607, USA
Interests: virtual screening; drug discovery; small molecular inhibitors against intrinsic disorder proteins; phase separation and aggregation; ionotropic glutamate receptors channel; membrane-protein association

Special Issue Information

Dear Colleagues,

This Special Issue aims to bring together researchers and practitioners, offering unprecedented opportunities for innovation and therapeutic development. This scope encompasses cutting-edge methodologies, technologies and strategies for the synthesis and discovery of novel drugs across various areas such as structural bioinformatics, drug design, computational and molecular cell biology. In drug discovery, interdisciplinary approaches involving computational biology, artificial intelligence, high-throughput screening and structural biology are the major areas, potentially aiding in the identification of potential drug candidates, target validation and optimization of drug-like properties. Recent findings from CRISPR-Cas9 gene editing, small molecule targeting RNA and peptide therapeutics also provide novel approach for drug development. Indeed, targeting biomolecular condensates provides a new strategy for potential therapeutic intervention against neurodegenerative diseases.

We invite and welcome high-quality original research articles that report on novel and significant findings on inhibitors targeting protein, RNA, lipid, etc.

Dr. Ramesh Prasad
Guest Editor

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Keywords

  • molecular docking
  • high-throughput virtual screening
  • computer-aided small molecular drug discovery
  • machine learning for advancing computational chemistry
  • molecular dynamics simulation

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Published Papers (1 paper)

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Research

25 pages, 6602 KiB  
Article
Spasmolytic Activity and Anti-Inflammatory Effect of Novel Mebeverine Derivatives
by Mihaela Stoyanova, Miglena Milusheva, Vera Gledacheva, Iliyana Stefanova, Mina Todorova, Nikoleta Kircheva, Silvia Angelova, Mina Pencheva, Kirila Stojnova, Slava Tsoneva and Stoyanka Nikolova
Biomedicines 2024, 12(10), 2321; https://doi.org/10.3390/biomedicines12102321 - 12 Oct 2024
Viewed by 412
Abstract
Background: Irritable bowel syndrome (IBS) has a major negative influence on quality of life, causing cramps, stomach pain, bloating, constipation, etc. Antispasmodics have varying degrees of efficacy. Mebeverine, for example, works by controlling bowel movements and relaxing the muscles of the intestines [...] Read more.
Background: Irritable bowel syndrome (IBS) has a major negative influence on quality of life, causing cramps, stomach pain, bloating, constipation, etc. Antispasmodics have varying degrees of efficacy. Mebeverine, for example, works by controlling bowel movements and relaxing the muscles of the intestines but has side effects. Therefore, more efficient medication is required. Methods: In the current study, we investigated the synthesis of novel mebeverine analogs and determined ex vivo their spasmolytic and in vitro and ex vivo anti-inflammatory properties. The ability to influence both contractility and inflammation provides a dual-action approach, offering a comprehensive solution for the prevention and treatment of both conditions. Results: The results showed that all the compounds have better spasmolytic activity than mebeverine and good anti-inflammatory potential. Among the tested compounds, 3, 4a, and 4b have been pointed out as the most active in all the studies conducted. To understand their mechanism of activity, molecular docking simulation was investigated. The docking analysis explained the biological activities with their calculated Gibbs energies and possibilities for binding both centers of albumin. Moreover, the calculations showed that molecules can bind also the two muscarinic receptors and interleukin-β, hence these structures would exert a positive therapeutic effect owed to interaction with these specific receptors/cytokine. Conclusions: Three of the tested compounds have emerged as the most active and effective in all the studies conducted. Future in vivo and preclinical experiments will contribute to the establishment of these novel mebeverine derivatives as potential drug candidates against inflammatory diseases in the gastrointestinal tract. Full article
(This article belongs to the Special Issue Recent Advances in Drug Synthesis and Drug Discovery)
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