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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: 31 May 2024 | Viewed by 2702

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

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 100 words) can be sent to the Editorial Office for announcement on this website.

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

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

Published Papers (2 papers)

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Research

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 - 04 Aug 2023
Viewed by 987
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 - 08 Jun 2023
Cited by 2 | Viewed by 1319
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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