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Application of Organic Synthesis to Bioactive Compounds, 3rd Edition
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Application of Organic Synthesis to Bioactive Compounds, 3rd Edition

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Organic Chemistry".

Deadline for manuscript submissions: 20 May 2026 | Viewed by 1405

Special Issue Editors

Prof. Dr. Mª Ángeles Castro

E-Mail Website
Guest Editor
Department of Pharmaceutical Sciences: Pharmaceutical Chemistry, Faculty of Pharmacy, University of Salamanca, CIETUS, IBSAL, 37007 Salamanca, Spain
Interests: medicinal chemistry; organic synthesis; drug development; natural products; hybridization; antitumoral; antiparasitics
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. David Díez

E-Mail Website
Guest Editor
Department of Organic Chemistry, Faculty of Chemical Sciences, University of Salamanca, Castilla y León, 37008 Salamanca, Spain
Interests: natural product transformations; organocatalysis; organic synthesis
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

As can be seen in today’s society, there is a need to use active substances to control the new illnesses that continually appear and challenge mankind with new situations that must be treated. In this respect, natural products are an inexhaustible source, not only of starting materials but also of ideas for obtaining new compounds that could solve the problems originated by new biological agents. In this Special Issue, titled “Application of Organic Synthesis to Bioactive Compounds, 3rd Edition”, achievements in the synthesis of natural products and active compounds are presented. The gathered manuscripts, together with review papers, will summarize the current state of the art in the synthesis of natural products and bioactive compounds. In this section, the modern synthesis of biologically active natural and unnatural products will be addressed, with special emphasis on the latest advances in natural products synthesis, utilizing Artificial Intelligence and the most recent chemo-enzymatic approaches.

Prof. Dr. Mª Ángeles Castro
Prof. Dr. David Díez
Guest Editors

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. Molecules is an international peer-reviewed open access semimonthly 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 2700 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
  • organic synthesis
  • bioactive compounds
  • chemotherapy
  • artificial intelligence
  • chemo-enzymatic

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Published Papers (2 papers)

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14 pages, 1601 KB  
Article
Regioselective Glycosylation of Demethylbellidifolin by Glycosyltransferase AbCGT Yields Potent Anti-Renal Fibrosis Compound
by Limin Zeng, Shichao Cui, Xingyu Ji, Yuhong Liu, Guozhang Long, Yulan Xia, Gang Cheng, Jingya Li and Youhong Hu
Molecules 2026, 31(2), 309; https://doi.org/10.3390/molecules31020309 - 15 Jan 2026
Viewed by 383
Abstract
Glycosylation serves as an effective strategy to enhance the solubility, bioavailability, and pharmacological activity of polyhydroxyphenols. In this study, we explored the glycosylation of natural and natural-inspired phenolic compounds using the glycosyltransferase AbCGT and evaluated the anti-renal fibrotic potential of the resulting glycosides. [...] Read more.
Glycosylation serves as an effective strategy to enhance the solubility, bioavailability, and pharmacological activity of polyhydroxyphenols. In this study, we explored the glycosylation of natural and natural-inspired phenolic compounds using the glycosyltransferase AbCGT and evaluated the anti-renal fibrotic potential of the resulting glycosides. Among them, 1,3,5,8-tetrahydroxyxanthone 5-O-β-D-glucopyranoside (2-1a), synthesized via the regioselective 5-O-glycosylation of demethylbellidifolin, demonstrated significant anti-renal fibrotic activity. In contrast, its homologous glycosyltransferase, UGT73AE1, predominantly glycosylated demethylbellidifolin at the 3-OH position. Molecular docking studies revealed the structural basis for this regioselectivity difference. To enhance the production of 2-1a, we established a UDP-glucose (UDPG) recycling system by coupling AbCGT with Glycine max sucrose synthase (GmSuSy) and subsequently optimized the reaction conditions. Furthermore, targeted mutagenesis of AbCGT informed by molecular docking analysis identified a F138A mutant that enhanced glycosylation yield by 2.3-fold. This work develops a novel glycosyltransferase-based catalytic system and identifies a new compound with potential anti-renal fibrotic activity. Full article
(This article belongs to the Special Issue Application of Organic Synthesis to Bioactive Compounds, 3rd Edition)
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11 pages, 1001 KB  
Article
Stereoselective Synthesis and Structural Confirmation of All Four 8-Hydroxyhexahydrocannabinol Stereoisomers
by Kei Ieuji, Kayo Nakamura and Hideyo Takahashi
Molecules 2026, 31(2), 289; https://doi.org/10.3390/molecules31020289 - 13 Jan 2026
Viewed by 751
Abstract
Hexahydrocannabinol (HHC), a hydrogenated derivative of Δ9-tetrahydrocannabinol (Δ9-THC), is a semi-synthetic cannabinoid marketed as an alternative to Δ9-THC. Its hydroxylated metabolite, 8-hydroxyhexahydrocannabinol (8-OH-HHC), exists as four stereoisomers: (6aR,8R,9R,10aR), (6a [...] Read more.
Hexahydrocannabinol (HHC), a hydrogenated derivative of Δ9-tetrahydrocannabinol (Δ9-THC), is a semi-synthetic cannabinoid marketed as an alternative to Δ9-THC. Its hydroxylated metabolite, 8-hydroxyhexahydrocannabinol (8-OH-HHC), exists as four stereoisomers: (6aR,8R,9R,10aR), (6aR,8S,9S,10aR), (6aR,8S,9R,10aR), and (6aR,8R,9S,10aR). However, the lack of reference standards has hindered pharmacokinetic and forensic studies. This work reports the first stereoselective synthesis and structural confirmation of all four 8-OH-HHC stereoisomers. Two strategies were employed: hydroboration–oxidation and epoxidation–reduction. Hydroboration of Δ8-THC with BH3·THF followed by oxidation predominantly produced anti-isomers (6aR,8R,9R,10aR) and (6aR,8S,9S,10aR) in moderate yields, along with small amounts of syn-isomer (6aR,8S,9R,10aR), suggesting an atypical mechanistic pathway. In contrast, syn-isomers (6aR,8S,9R,10aR) and (6aR,8R,9S,10aR) were accessed via epoxidation of Δ8-THC acetate using mCPBA and subsequent reduction with NaBH3CN/BF3·OEt2, affording the desired products with moderate selectivity. Absolute configurations were confirmed by nuclear Overhauser effect spectroscopy (NOESY). These methods will facilitate future pharmacokinetic and forensic research and support the development of improved detection strategies. Full article
(This article belongs to the Special Issue Application of Organic Synthesis to Bioactive Compounds, 3rd Edition)
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