Medicinal Chemistry in Drug Design and Discovery, 2nd Edition

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

Deadline for manuscript submissions: 31 May 2025 | Viewed by 1642

Special Issue Editor


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Guest Editor
Department of Biomedical Research, National Medicines Institute, Chełmska 30/34, 00-725 Warsaw, Poland
Interests: medicinal chemistry; drug design and discovery; in silico studies; docking; QSAR; molecular dynamics; bioinformatics
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Special Issue Information

Dear Colleagues,

This Special Issue will mainly focus on novel achievements in drug design and discovery and the elucidation of drug action and safety. Articles that emphasize research on structure–activity relationships, investigations of biochemical and pharmacological targets of drug action, and correlations of structures with the mode of action of biologically active compounds are sought.

The purpose of this Special Issue is to publish studies on the current developments in drug design, synthetic chemistry, virtual screening, combinatorial chemistry, drug targets, and the structure–activity relationship. Original research and review articles summarizing all aspects of medicinal chemistry using experimental and theoretical methods are welcome.

Dr. Małgorzata Jarończyk
Guest Editor

Manuscript Submission Information

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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. Biomedicines 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 2600 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

  • design and synthesis of medicinal compounds
  • identification and characteristics of targets
  • mechanism of action
  • profiles of safety
  • structure–activity relationship
  • ligand–target interactions
  • drugs repurposing

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Published Papers (1 paper)

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Review

38 pages, 6259 KiB  
Review
Recent Advancements Towards the Use of Vitamin D Isoforms and the Development of Their Synthetic Analogues as New Therapeutics
by Rajiv Patel, Nandini, Harsha Kharkwal, Moumita Saha, Murugesan Sankaranarayanan, Saurabh Sharma and Subhash Chander
Biomedicines 2025, 13(4), 1002; https://doi.org/10.3390/biomedicines13041002 - 21 Apr 2025
Viewed by 1140
Abstract
Vitamin D and its metabolites are essential in various physiological processes, including muscle strength, metabolism, antifibrotic activity, and immune regulation. Researchers are focusing on developing vitamin D derivatives with optimized receptor selectivity and reduced systemic toxicity, enhancing their therapeutic efficacy against cancer, autoimmune [...] Read more.
Vitamin D and its metabolites are essential in various physiological processes, including muscle strength, metabolism, antifibrotic activity, and immune regulation. Researchers are focusing on developing vitamin D derivatives with optimized receptor selectivity and reduced systemic toxicity, enhancing their therapeutic efficacy against cancer, autoimmune disorders, and inflammatory diseases. Several analogues, such as alfacalcidol, paricalcitol, and falecalcitriol, are used for managing CKD-related bone disorders, while eldecalcitol is effective for osteoporosis, and calcipotriol against psoriasis. Recent studies have explored their impact on metabolic pathways, parathyroid hormone secretion, asthma, and liver fibrosis, revealing their broad clinical potential. Despite enormous efforts in the past decades, translations of vitamin D-drugs are disproportionately limited, mainly due to toxicity due to calcemic effects and undesirable metabolic profile. This review discusses structural modifications in vitamin D3, their influence on VDR binding, transcriptional activity, and calcium homeostasis, along with their role in targeting pathways like EGFR, KRAS, and Hedgehog in cancers. Advanced analytical techniques such as LC/ESI-MS/MS facilitate precise detection of vitamin D metabolites, further improving pharmacokinetic profiling. Future research may enable the clinical approval of novel vitamin D-based therapeutics with minimal disruption to calcium–phosphorus balance. Full article
(This article belongs to the Special Issue Medicinal Chemistry in Drug Design and Discovery, 2nd Edition)
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