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Novel Drugs and Natural Products Discovery

A special issue of Current Issues in Molecular Biology (ISSN 1467-3045). This special issue belongs to the section "Biochemistry, Molecular and Cellular Biology".

Deadline for manuscript submissions: 31 October 2025 | Viewed by 5288

Special Issue Editor

Dr. Muhammad Khattab

E-Mail Website
Guest Editor
Office of Research, The University of Western Australia, Perth, WA 6009, Australia
Interests: medicinal chemistry; pharmaceutical chemistry; physical chemistry; computational chemistry; anticancer drugs
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The discovery of novel drugs and natural products remains a cornerstone of modern medicine. As the global health landscape evolves, there is an urgent need for innovative therapeutic solutions to address emerging diseases, antibiotic resistance, and unmet medical needs. This Special Issue invites researchers to contribute original research, reviews, and perspectives on the latest advancements in drug discovery and natural product research. Topics of interest include but are not limited to drug repurposing, computational drug design, synthetic biology, natural product isolation and characterization, and preclinical and clinical evaluation of novel therapeutics. By sharing your groundbreaking work, you will contribute to advancing medical science and improving patients' lives worldwide.

Dr. Muhammad Khattab
Guest Editor

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. Current Issues in Molecular Biology 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 2200 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
  • novel drugs
  • drug design

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Published Papers (6 papers)

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Research

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17 pages, 1791 KiB  
Article
Ulceroprotective Effects of Epilobium angustifolium Extract in DSS-Induced Colitis in Mice
by Rumyana Simeonova, Rositsa Mihaylova, Reneta Gevrenova, Yonko Savov and Dimitrina Zheleva-Dimitrova
Curr. Issues Mol. Biol. 2025, 47(6), 444; https://doi.org/10.3390/cimb47060444 - 10 Jun 2025
Viewed by 129
Abstract
Ulcerative colitis (UC) is a chronic inflammatory bowel disease (IBD) associated with recurrent inflammation and ulceration of the colonic mucosa. Conventional treatments, including corticosteroids, have significant side effects, driving the need for safer, effective alternatives. The present study aimed to investigate the mitigating [...] Read more.
Ulcerative colitis (UC) is a chronic inflammatory bowel disease (IBD) associated with recurrent inflammation and ulceration of the colonic mucosa. Conventional treatments, including corticosteroids, have significant side effects, driving the need for safer, effective alternatives. The present study aimed to investigate the mitigating effects of Epilobium angustifolium extract (EAE) in a Dextran sulfate sodium (DSS)-induced colitis mouse model, in a comparative manner to the reference drug dexamethasone (DXM). The severity and progression of colitis were evaluated through disease activity indices and a range of inflammatory and oxidative stress markers, assessed using multiple analytical methods. EAE treatment significantly reduced colonic inflammation, as indicated by decreased myeloperoxidase (MPO) activity, lower levels of malondialdehyde (MDA), and reduced white blood cell counts. EAE also enhanced antioxidant defenses, increasing glutathione (GSH) levels by 64%, and boosting catalase (CAT), superoxide dismutase (SOD), and glutathione peroxidase (GPx) activities by 36%, 53%, and 70%, respectively. Histopathological analysis confirmed EAE’s efficacy in attenuating colonic injury and inflammation. The blood parameters hemoglobin, erythrocytes, and hematocrit were also improved. Our study shows that EAE has potential as a natural therapeutic candidate for the treatment of UC, demonstrating efficacy comparable to that of conventional pharmacological treatments. Full article
(This article belongs to the Special Issue Novel Drugs and Natural Products Discovery)
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23 pages, 3681 KiB  
Article
Exploring the Hemolymph of the Pill Millipede Arthrosphaera lutescens (Butler, 1872): Chemical Composition, Bioactive Properties, and Computational Studies
by Priyanka Palakkaparambil, Veena Venugopal, Gouthami Vijayan, Mohammed Amjed Alsaegh, Varun Thachan Kundil, Arun Kumar Gangadharan, Ovungal Sabira, Aswathi, A. V. Raghu, Kodangattil Narayanan Jayaraj and Anthyalam Parambil Ajaykumar
Curr. Issues Mol. Biol. 2025, 47(6), 434; https://doi.org/10.3390/cimb47060434 - 9 Jun 2025
Viewed by 56
Abstract
Most studies on the Arthrosphaera genus, or giant pill millipedes, focus on its taxonomy, distribution, and ecology. Therefore, this investigation aimed to explore the chemical composition and bioactive properties of the hemolymph of the giant pill millipede Arthrosphaera lutescens (Butler, 1872). Chemical characterization [...] Read more.
Most studies on the Arthrosphaera genus, or giant pill millipedes, focus on its taxonomy, distribution, and ecology. Therefore, this investigation aimed to explore the chemical composition and bioactive properties of the hemolymph of the giant pill millipede Arthrosphaera lutescens (Butler, 1872). Chemical characterization of hemolymph was performed using gas chromatography–mass spectrometry (GC-MS) and liquid chromatography–quadrupole time-of-flight mass spectrometry (LC-MS Q-TOF), revealing a complex array of over 200 compounds. The bioactive properties of hemolymph were determined by using radical scavenging capacity (DPPH assay); antibacterial activity against human pathogens like Escherichia coli (Migula, 1895) Castellani and Chalmers 1919, Klebsiella pneumonia (Schroeter, 1886) Trevisan 1887, and Staphylococcus aureus (Rosenbach, 1884); and cytotoxicity against Dalton’s lymphoma ascites (DLA) cells using the trypan blue assay. The hemolymph showed radical scavenging properties and antibacterial and cytotoxic activity. Among the identified metabolites, 1,2-dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine (DMBP) emerged as a promising candidate due to its high abundance and bioactivity profile, showcasing therapeutic potential against both lymphoma and S. aureus in further docking studies. Computational analysis identified key T-cell lymphoma targets, with molecular docking suggesting DMBP’s anticancer properties through interactions with proteins like AKT1 and mTOR. Additionally, docking revealed DMBP’s antibacterial effects via interactions with proteins such as Sortase-A and DNA gyrase. This research underscores the potential pharmaceutical applications of metabolites from giant pill millipedes. Full article
(This article belongs to the Special Issue Novel Drugs and Natural Products Discovery)
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13 pages, 2452 KiB  
Article
Novel Thymoquinone Derivative TQFL28 Inhibits Triple-Negative Breast Cancer (TNBC) Invasiveness In Vitro and In Vivo
by Jiayue He, Hui Zou, Chunli Wei, Jun Du, Ting Xiao, Ting Li, Ali El-Far, Jingliang Cheng, Junjiang Fu and Xiaoyan Liu
Curr. Issues Mol. Biol. 2025, 47(6), 412; https://doi.org/10.3390/cimb47060412 - 1 Jun 2025
Viewed by 276
Abstract
Although thymoquinone (TQ) has been reported as an anti-tumor small molecule well investigated in numerous tumors. In this study, we designed and synthesized a novel TQ derivative, TQFL28, with a molecular formula of C20H23NO2. TQFL28 showed stronger [...] Read more.
Although thymoquinone (TQ) has been reported as an anti-tumor small molecule well investigated in numerous tumors. In this study, we designed and synthesized a novel TQ derivative, TQFL28, with a molecular formula of C20H23NO2. TQFL28 showed stronger cytotoxicity or anti-proliferative activities against triple-negative breast cancer (TNBC) cell lines (BT549, MDA-MB-231, or 4T1) than TQ but is lower in the normal mammary epithelial cells, MCF10A. TQFL28 exhibited lower IC50 values toward BT549 (38.78 ± 1.589) and MDA-MB-231 (39.63 ± 1.598) cells compared to TQ, indicating its efficacy for TNBC cytotoxicity. TQFL28 inhibited the growth, migration, and invasiveness of TNBC cells of 4T1 and BT549 in vitro and tumor progression and metastasis in a 4T1 allograft animal model in vivo. Moreover, TQFL28 presents lower toxicity than TQ in mice, showing a 7-day half-lethal dose (LD50) of 59.43 mg/kg (41.6–83.6, 95% confidence interval). Altogether, our study obtained. In addition, TQFL28 induced a significant reduction in tumor volumes in the mouse model in comparison to the vehicle group. TQFL28, a novel small molecule, has a superior inhibitory effect and lower toxicity on TNBC both in vitro and in vivo. Thus, TQFL28 might have potential as a therapeutic small molecule for breast cancer, especially in TNBC. Full article
(This article belongs to the Special Issue Novel Drugs and Natural Products Discovery)
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10 pages, 954 KiB  
Article
Linoleic Fatty Acid from Rwandan Propolis: A Potential Antimicrobial Agent Against Cutibacterium acnes
by Florent Rouvier, Lydia Abou, Emmanuel Wafo and Jean Michel Brunel
Curr. Issues Mol. Biol. 2025, 47(3), 162; https://doi.org/10.3390/cimb47030162 - 27 Feb 2025
Viewed by 808
Abstract
Acne is a very common skin condition that causes pimples in 80% of adolescents despite the many effective treatments developed. Various compounds have been employed in the treatment of acne, including erythromycin ointments and antiseptics, yielding mixed results. The rise in erythromycin-resistant C. [...] Read more.
Acne is a very common skin condition that causes pimples in 80% of adolescents despite the many effective treatments developed. Various compounds have been employed in the treatment of acne, including erythromycin ointments and antiseptics, yielding mixed results. The rise in erythromycin-resistant C. acnes strains has driven the pursuit of new antimicrobial agents, especially those obtained from natural sources. Propolis that was collected in Rwanda was extracted, fractioned, and analyzed for its activity against C. acnes growth in accordance with NCLSI guidelines. Our work revealed that linoleic acid has a significant effect on C. acnes growth at a low concentration (16 µg/mL). A comparison of the antimicrobial activities of a broad panel of well-known fatty acids revealed a specific mode of action for linoleic acid, characterized by a significant membranotropic effect on Bacillus cereus established by measuring extracellular ATP levels as an indicator of membrane permeability. Our data suggest that linoleic acid is effective against C. acnes and could be a promising candidate for developing a propolis-based ointment for acne treatment. Full article
(This article belongs to the Special Issue Novel Drugs and Natural Products Discovery)
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Review

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18 pages, 1735 KiB  
Review
Perturbation-Theory Machine Learning for Multi-Target Drug Discovery in Modern Anticancer Research
by Valeria V. Kleandrova, M. Natália D. S. Cordeiro and Alejandro Speck-Planche
Curr. Issues Mol. Biol. 2025, 47(5), 301; https://doi.org/10.3390/cimb47050301 - 25 Apr 2025
Viewed by 391
Abstract
Cancers constitute a group of biological complex diseases, which are associated with great prevalence and mortality. These medical conditions are very difficult to tackle due to their multi-factorial nature, which includes their ability to evade the immune system and become resistant to current [...] Read more.
Cancers constitute a group of biological complex diseases, which are associated with great prevalence and mortality. These medical conditions are very difficult to tackle due to their multi-factorial nature, which includes their ability to evade the immune system and become resistant to current anticancer agents. There is a pressing need to search for novel anticancer agents with multi-target modes of action and/or multi-cell inhibition versatility, which can translate into more efficacious and safer chemotherapeutic treatments. Computational methods are of paramount importance to accelerate multi-target drug discovery in cancer research but most of them have several disadvantages such as the use of limited structural information through homogeneous datasets of chemicals, the prediction of activity against a single target, and/or lack of interpretability. This mini-review discusses the emergence, development, and application of perturbation-theory machine learning (PTML) as a cutting-edge approach capable of overcoming the aforementioned limitations in the context of multi-target small molecule anticancer discovery. Here, we analyze the most promising investigations on PTML modeling spanning over a decade to enable the discovery of versatile anticancer agents. We highlight the potential of the PTML approach for the modeling of multi-target anticancer activity while envisaging future applications of PTML modeling. Full article
(This article belongs to the Special Issue Novel Drugs and Natural Products Discovery)
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24 pages, 3281 KiB  
Review
Cranberry: A Promising Natural Product for Animal Health and Performance
by Sahdeo Prasad, Bhaumik Patel, Prafulla Kumar, Pranabendu Mitra and Rajiv Lall
Curr. Issues Mol. Biol. 2025, 47(2), 80; https://doi.org/10.3390/cimb47020080 - 27 Jan 2025
Viewed by 2840
Abstract
Cranberries are a distinctive source of bioactive compounds, containing polyphenols such as flavonoids, anthocyanins, phenolic acids, and triterpenoids. Cranberries are often associated with potential health benefits for the urinary tract and digestive system due to their high antioxidant, anti-inflammatory, antimicrobial, and immunomodulatory properties. [...] Read more.
Cranberries are a distinctive source of bioactive compounds, containing polyphenols such as flavonoids, anthocyanins, phenolic acids, and triterpenoids. Cranberries are often associated with potential health benefits for the urinary tract and digestive system due to their high antioxidant, anti-inflammatory, antimicrobial, and immunomodulatory properties. Cranberry induces the production of antioxidant enzymes, suppresses lipid peroxidation, reduces inflammatory cytokines, modulates immune cells, maintains gut microbiota, and inhibits bacterial adhesion and growth. Cranberry polyphenols also have metal-binding motifs that bind with metals, particularly zinc and iron. The combination of cranberry polyphenols and metals displays increased biological activity. In this review, an attempt is made to describe the physiological properties and health benefits of cranberries for livestock, including poultry, swine, canine, feline, and ruminant animals, as either feed/food or as supplements. Cranberry, and/or its components, has the capability to potentially control infectious diseases like diarrhea, urinary tract infection, gut integrity, and intestinal probiotic health. Moreover, cranberries show efficacy in suppressing the growth of pathogenic microorganisms such as Salmonella species, Campylobacter species, Streptococcus species, and Enterococcus species bacteria. Thus, cranberry could be considered as a potential natural feed additive or food supplement for animal health improvement. Full article
(This article belongs to the Special Issue Novel Drugs and Natural Products Discovery)
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