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Exploring Bioactive Organic Compounds for Drug Discovery, 2nd Edition

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

Deadline for manuscript submissions: 31 May 2024 | Viewed by 695

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Guest Editor
State Key Laboratory of Chemical Biology and Drug Discovery, Department of Applied Biology and Chemical Technology, Hong Kong Polytechnic University, Kowloon 999077, Hong Kong
Interests: small-molecule inhibitors; biosensors; chemical biology; G-quadruplex structures; molecular design and synthesis
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Dear Colleagues,

Many naturally occurring bioactive organic compounds, such as polyphenols, carotenoids, phytosterols, organic acids, omega-3 fatty acids, vitamins, nucleosides and nucleotides, and pentacyclic triterpenoids, have attracted attention because of their active biofunctions in the prevention of certain diseases. In recent years, both natural and synthetic or semi-synthetic bioactive organic compounds have been used in modern drug development as the compounds are a prolific source of important lead compounds and pharmacophores. These include anticancer and antimicrobial agents against drug-resistant bacteria, such as superbugs, antivirus agents, cardioprotective agents, and anti-inflammatory agents. To ensure pharmaceutical development to address modern health challenges, the molecular design, synthesis, and semi-synthesis of potentially bioactive compounds and systematic evaluation of their bioactivity, biotoxicity, and potential applications for pre-clinical trials are crucial. These multi-disciplinary investigations may integrate many areas of knowledge and expertise, including, but not limited to, molecular design and organic synthesis, chemical transformation and structure–activity relationship studies, bioactive compound library construction, high-throughput screening, drug-target identification, molecular simulation, in vitro and in vivo evaluations, and so on. Therefore, contributions from cross-disciplinary experts, such as synthetic chemists, medicinal chemists, phytochemists, biochemists, combinatorial chemists, analytical chemists, as well as other practitioners and engineers in related fields, are clearly highly important in supporting pharmaceutical development and advancement. This Special Issue aims to gather individual efforts to support new drug discoveries through the identification, synthesis, and evaluation of novel bioactive organic compounds that may provide positive impacts in various areas of human health.

Dr. Wing-Leung Wong
Guest Editor

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  • bioactive compounds
  • bioactivity evaluation
  • drug discovery
  • medicinal chemistry
  • chemical biology
  • natural products
  • lead compounds and pharmacophores
  • molecular design and organic synthesis

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Published Papers (1 paper)

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22 pages, 11265 KiB  
Design, Synthesis, and Biological Evaluation of the Quorum-Sensing Inhibitors of Pseudomonas aeruginosa PAO1
by Xinlin Yan, Shi Hou, Cheng Xing, Yuanyuan Zhang, Jiajia Chang, Junhai Xiao and Feng Lin
Molecules 2024, 29(10), 2211; - 8 May 2024
Viewed by 360
Due to the resistance of Gram-negative bacteria Pseudomonas aeruginosa PAO1 to most clinically relevant antimicrobials, the use of traditional antibiotic treatments in hospitals is challenging. The formation of biofilms, which is regulated by the quorum-sensing (QS) system of Pseudomonas aeruginosa (PA), is an [...] Read more.
Due to the resistance of Gram-negative bacteria Pseudomonas aeruginosa PAO1 to most clinically relevant antimicrobials, the use of traditional antibiotic treatments in hospitals is challenging. The formation of biofilms, which is regulated by the quorum-sensing (QS) system of Pseudomonas aeruginosa (PA), is an important cause of drug resistance. There are three main QS systems in P. aeruginosa: the las system, the rhl system, and the pqs system. The inhibitors of the las system are the most studied. Previously, the compound AOZ-1 was found to have a certain inhibitory effect on the las system when screened. In this study, twenty-four compounds were designed and synthesized by modifying the Linker and Rings of AOZ-1. Using C. violaceum CV026 as a reporter strain, this study first assessed the inhibitory effects of new compounds against QS, and their SAR was investigated. Then, based on the SAR analysis of compound AOZ-1 derivatives, the parent core of AOZ-1 was replaced to explore the structural diversity. Then, nine new compounds were designed and synthesized with a new nucleus core component of 3-amino-tetrahydro-l,3-oxazin-2-one. The compound Y-31 (IC50 = 91.55 ± 3.35 µM) was found to inhibit the QS of C. violaceum CV026. Its inhibitory effect on C. violaceum CV026 was better than that of compound AOZ-1 (IC50 > 200 µM). Furthermore, biofilm formation is one of the important causes of Pseudomonas aeruginosa PAO1 resistance. In this study, it was found that compound Y-31, with a new nucleus core component of 3-amino-tetrahydro-l,3-oxazin-2-one, had the highest biofilm inhibition rate (40.44%). The compound Y-31 has a certain inhibitory effect on the production of PAO1 virulence factors (pyocyanin, rhamnolipid, and elastase) and swarming. When the concentration of compound Y-31 was 162.5 µM, the inhibition rates of pyocyanin, rhamnolipid, and elastase were 22.48%, 6.13%, and 22.67%, respectively. In vivo, the lifetime of wildtype Caenorhabditis elegans N2 infected with P. aeruginosa PAO1 was markedly extended by the new parent nucleus Y-31. This study also performed cytotoxicity experiments and in vivo pharmacokinetics experiments on the compound Y-31. In conclusion, this study identified a compound, Y-31, with a new nucleus core component of 3-amino-tetrahydro-l,3-oxazin-2-one, which is a potential agent for treating P. aeruginosa PAO1 that is resistant to antibiotics and offers a way to discover novel antibacterial medications. Full article
(This article belongs to the Special Issue Exploring Bioactive Organic Compounds for Drug Discovery, 2nd Edition)
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