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Molecules
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Lead Compounds Discovery and Antitumor Drug Design
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Lead Compounds Discovery and Antitumor Drug Design

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

Deadline for manuscript submissions: closed (30 April 2025) | Viewed by 8034

Special Issue Editors

Prof. Dr. Peng Xu

E-Mail Website
Guest Editor
College of Biological Science and Engineering, Fuzhou University, Fuzhou, China
Interests: coagulation and fibrinolytic system; drug design; photodynamic therapy
Prof. Dr. Jinyu Li

E-Mail Website
Guest Editor
College of Chemistry, Fuzhou University, Fuzhou, China
Interests: computer-aided drug design; anticancer drug discovery; photodynamic therapy

Special Issue Information

Dear Colleagues,

Modern drug development often starts with the discovery of lead compounds, which is followed by chemical modifications to improve their suboptimal pharmacological activities, reduce toxicities, and/or optimize their metabolic properties. Lead compounds can be discovered by multiple approaches, including the characterization of naturally occurring medicinal plants, high-throughput screenings from known drug libraries, combinatorial chemistry, virtual drug screening, etc. These optimization methods include studies on structure-activity relationships (SAR), structure-based rational design, directed evolution, etc. Advances in the development of computer sciences remarkably accelerated the efficacies of drug development. This Special Issue aims to collect new innovative studies on the use of novel technologies to engineer antitumor drugs. The topics of this Special Issue include, but are not limited to, the following:

  • Lead compound discovery;
  • In silico screening;
  • Quantitative structure-activity relationships (QSAR);
  • Medicinal chemistry in the development of antitumor agents;
  • Novel chemotherapeutics;
  • Photosensitizers in photodynamic therapy (PDT);
  • Antitumor pharmacological studies;
  • Immunotherapeutic drugs;
  • Antitumor biologics;
  • Nanomedicines;
  • Drug repurposing;
  • Combinatorial drug discovery;
  • Antibody-drug conjugates;
  • Epigenetic drug discovery;
  • Natural product-based drug discovery.

Prof. Dr. Peng Xu
Prof. Dr. Jinyu Li
Guest Editors

Manuscript Submission Information

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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 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

  • lead compounds
  • antitumor drugs
  • medicinal chemistry
  • computer-aided drug design

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Published Papers (4 papers)

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Research

23 pages, 3384 KiB  
Article
Derivatization of Abietane Acids by Peptide-like Substituents Leads to Submicromolar Cytotoxicity at NCI-60 Panel
by Elena Tretyakova, Anna Smirnova, Denis Babkov and Oxana Kazakova
Molecules 2024, 29(15), 3532; https://doi.org/10.3390/molecules29153532 - 27 Jul 2024
Cited by 1 | Viewed by 1396
Abstract
Natural compounds, including diterpenoids, play a critical role in various biological processes and are recognized as valuable components in cancer treatment. Isocyanides multicomponent reactions (IsMCRs) are one of the effective methods to obtain adducts at the carboxyl group with a peptide-like substituent. In [...] Read more.
Natural compounds, including diterpenoids, play a critical role in various biological processes and are recognized as valuable components in cancer treatment. Isocyanides multicomponent reactions (IsMCRs) are one of the effective methods to obtain adducts at the carboxyl group with a peptide-like substituent. In this study, dehydroabietic acid and levopimaric acid diene adducts as the starting scaffolds were modified by the multicomponent Passerini (P-3CR) and Ugi (U-4CR) reactions to afford α-acyloxycarboxamides and α-acylaminocarboxamides. A group of twenty novel diterpene hybrids was subjected to NCI in vitro assessment, and a consistent structure–activity relationship was established. Eleven of the synthesized derivatives inhibited the growth of cancer cells of 4 to 39 cell lines in one dose assay, and the most active were derivatives 3d, 9d, and 10d holding a fragment of 1a,4a-dehydroquinopimaric acid. They were selected for a five-dose analysis and demonstrated a significant antiproliferative effect towards human cancer cell lines. The outstanding cytotoxic activity was observed for the P-3CR product 3d with growth inhibitory at submicromolar and micromolar concentrations (GI50 = 0.42–3 μM) against the most sensitive cell lines. The U-4CR products 9d and 10d showed selective activity against all leukemia cell lines with GI50 in the range of 1–17 µM and selectivity indexes of 5.49 and 4.72, respectively. Matrix COMPARE analysis using the GI50 vector showed a moderate positive correlation of compound 3d with standard anticancer agents that can influence kinase receptors and epidermal growth factor receptors (EGFRs). The ADMET analysis acknowledges the favorable prognosis using compounds as potential anticancer agents. The obtained results indicate that these new hybrids could be useful for the further development of anticancer drugs, and 1a,4a-dehydroquinopimaric acid derivatives could be recommended for in-depth studies and the synthesis of new antitumor analogs on their basis. Full article
(This article belongs to the Special Issue Lead Compounds Discovery and Antitumor Drug Design)
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11 pages, 3676 KiB  
Article
Synergistic Effect of Doxorubicin and Blue Light Irradiation on the Antitumor Treatment of HepG2 Cells in Liver Cancer
by Yun Teng, Zhige Li, Junsong Liu, Lesheng Teng and Hongdong Li
Molecules 2024, 29(14), 3360; https://doi.org/10.3390/molecules29143360 - 17 Jul 2024
Cited by 1 | Viewed by 1470
Abstract
Doxorubicin (DOX) has been an effective antitumor agent for human liver cancer cells; however, an overdose might lead to major side effects appearing in clinical applications. In this work, we present a strategy of combining DOX and blue light (BL) irradiation for the [...] Read more.
Doxorubicin (DOX) has been an effective antitumor agent for human liver cancer cells; however, an overdose might lead to major side effects appearing in clinical applications. In this work, we present a strategy of combining DOX and blue light (BL) irradiation for the antitumor treatment of HepG2 cells (one typical human liver cancer cell line). It is demonstrated that synergetic DOX and BL can significantly reduce cell proliferation and increase the apoptotic rate of HepG2 cells in comparison to individual DOX treatment. The additional BL irradiation is further helpful for enhancing the inhibition of cell migration and invasion. Analyses of reactive oxygen species (ROS) level and Western blotting reveal that the strategy results in more ROS accumulation, mitochondrial damage, and the upregulation of proapoptotic protein (Bcl-2) and downregulation of antiapoptotic protein (Bax). In addition to the improved therapeutic effect, the non-contact BL irradiation is greatly helpful for reducing the dosage of DOX, and subsequently reduces the side effects caused by the DOX drug. These findings offer a novel perspective for the therapeutic approach toward liver cancer with high efficiency and reduced side effects. Full article
(This article belongs to the Special Issue Lead Compounds Discovery and Antitumor Drug Design)
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12 pages, 4652 KiB  
Article
A Photosensitizer-Loaded Polydopamine Nanomedicine Agent for Synergistic Photodynamic and Photothermal Therapy
by Shufeng Yan, Luying Dong, Ziyun Hu, Yucheng Zhang, Wei Xu, Jianhong Xing and Juncheng Zhang
Molecules 2023, 28(15), 5874; https://doi.org/10.3390/molecules28155874 - 4 Aug 2023
Cited by 2 | Viewed by 1924
Abstract
Photodynamic therapy (PDT) and photothermal therapy (PTT) have emerged as promising non-invasive approaches to cancer treatment. However, the development of multifunctional nanomedicines is necessary to enhance these approaches’ effectiveness and safety. In this study, we investigated a polydopamine-based nanoparticle (PDA-ZnPc+ Nps) loaded [...] Read more.
Photodynamic therapy (PDT) and photothermal therapy (PTT) have emerged as promising non-invasive approaches to cancer treatment. However, the development of multifunctional nanomedicines is necessary to enhance these approaches’ effectiveness and safety. In this study, we investigated a polydopamine-based nanoparticle (PDA-ZnPc+ Nps) loaded with the efficient photosensitizer ZnPc(4TAP)12+ (ZnPc+) through in vitro and in vivo experiments to achieve synergistic PDT and PTT. Our results demonstrated that PDA-ZnPc+ Nps exhibited remarkable efficacy due to its ability to generate reactive oxygen species (ROS), induce photothermal effects, and promote apoptosis in cancer cells. Moreover, in both MCF-7 cells and MCF-7 tumor-bearing mice, the combined PDT/PTT treatment with PDA-ZnPc+ Nps led to synergistic effects. Subcellular localization analysis revealed a high accumulation of ZnPc+ in the cytoplasm of cancer cells, resulting in cellular disruption and vacuolation following synergistic PDT/PTT. Furthermore, PDA-ZnPc+ Nps exhibited significant antitumor effects without causing evident systemic damage in vivo, enabling the use of lower doses of photosensitizer and ensuring safer treatment. Our study not only highlights the potential of PDA-ZnPc+ Nps as a dual-functional anticancer agent combining PDA and PTT but also offers a strategy for mitigating the side effects associated with clinical photosensitizers, particularly dark toxicity. Full article
(This article belongs to the Special Issue Lead Compounds Discovery and Antitumor Drug Design)
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20 pages, 3090 KiB  
Article
Monomer and Oligomer Transition of Zinc Phthalocyanine Is Key for Photobleaching in Photodynamic Therapy
by Dafeng Liu, Longguang Jiang, Jincan Chen, Zhuo Chen, Cai Yuan, Donghai Lin and Mingdong Huang
Molecules 2023, 28(12), 4639; https://doi.org/10.3390/molecules28124639 - 8 Jun 2023
Cited by 7 | Viewed by 2299
Abstract
Photodynamic therapy (PDT) is recognized as a powerful method to inactivate cells. However, the photosensitizer (PS), a key component of PDT, has suffered from undesired photobleaching. Photobleaching reduces reactive oxygen species (ROS) yields, leading to the compromise of and even the loss of [...] Read more.
Photodynamic therapy (PDT) is recognized as a powerful method to inactivate cells. However, the photosensitizer (PS), a key component of PDT, has suffered from undesired photobleaching. Photobleaching reduces reactive oxygen species (ROS) yields, leading to the compromise of and even the loss of the photodynamic effect of the PS. Therefore, much effort has been devoted to minimizing photobleaching in order to ensure that there is no loss of photodynamic efficacy. Here, we report that a type of PS aggregate showed neither photobleaching nor photodynamic action. Upon direct contact with bacteria, the PS aggregate was found to fall apart into PS monomers and thus possessed photodynamic inactivation against bacteria. Interestingly, the disassembly of the bound PS aggregate in the presence of bacteria was intensified by illumination, generating more PS monomers and leading to an enhanced antibacterial photodynamic effect. This demonstrated that on a bacterial surface, the PS aggregate photo-inactivated bacteria via PS monomer during irradiation, where the photodynamic efficiency was retained without photobleaching. Further mechanistic studies showed that PS monomers disrupted bacterial membranes and affected the expression of genes related to cell wall synthesis, bacterial membrane integrity, and oxidative stress. The results obtained here are applicable to other types of PSs in PDT. Full article
(This article belongs to the Special Issue Lead Compounds Discovery and Antitumor Drug Design)
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