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PloS One 2024In the search for better anticancer drugs, computer-aided drug design (CADD) techniques play an indispensable role in facilitating the lengthy and costly drug discovery...
BACKGROUND
In the search for better anticancer drugs, computer-aided drug design (CADD) techniques play an indispensable role in facilitating the lengthy and costly drug discovery process especially when natural products are involved. Anthraquinone is one of the most widely-recognized natural products with anticancer properties. This review aimed to systematically assess and synthesize evidence on the utilization of CADD techniques centered on the anthraquinone scaffold for cancer treatment.
METHODS
The conduct and reporting of this review were done in accordance to the Preferred Reporting Items for Systematic Reviews and Meta-analysis (PRISMA) 2020 guideline. The protocol was registered in the "International prospective register of systematic reviews" database (PROSPERO: CRD42023432904) and also published recently. The search strategy was designed based on the combination of concept 1 "CADD or virtual screening", concept 2 "anthraquinone" and concept 3 "cancer". The search was executed in PubMed, Scopus, Web of Science and MedRxiv on 30 June 2023.
RESULTS
Databases searching retrieved a total of 317 records. After deduplication and applying the eligibility criteria, the final review ended up with 32 articles in which 3 articles were found by citation searching. The CADD methods used in the studies were either structure-based alone (69%) or combined with ligand-based methods via parallel (9%) or sequential (22%) approaches. Molecular docking was performed in all studies, with Glide and AutoDock being the most popular commercial and public software used respectively. Protein data bank was used in most studies to retrieve the crystal structure of the targets of interest while the main ligand databases were PubChem and Zinc. The utilization of in-silico techniques has enabled a deeper dive into the structural, biological and pharmacological properties of anthraquinone derivatives, revealing their remarkable anticancer properties in an all-rounded fashion.
CONCLUSION
By harnessing the power of computational tools and leveraging the natural diversity of anthraquinone compounds, researchers can expedite the development of better drugs to address the unmet medical needs in cancer treatment by improving the treatment outcome for cancer patients.
Topics: Anthraquinones; Humans; Neoplasms; Antineoplastic Agents; Drug Design; Molecular Docking Simulation; Computer-Aided Design; Drug Discovery
PubMed: 38776291
DOI: 10.1371/journal.pone.0301396 -
Marine Pollution Bulletin Jan 2024This study was conducted on the concentrations of PAHs, including benzo[a]pyrene and the sum of four PAHs (benz[a]anthracene, chryseno, benzo[b]fluoranthene, and...
This study was conducted on the concentrations of PAHs, including benzo[a]pyrene and the sum of four PAHs (benz[a]anthracene, chryseno, benzo[b]fluoranthene, and benzo[a]pyrene), in unsmoked fish tissues. The values were related to the time period, locality (country and region), living habits, eating habits, and types of environments of the fish species. The data obtained has been also compared with the limits established by the United States Environmental Protection Agency (U.S. EPA) and European Union (E.U.) legislation. The data were collected through a PRISMA systematic review (Preferred Reporting Items for Systematic Reviews and Meta-Analyses) from 1982 to 2020. Only documents that presented the PAHs concentration values were selected. China, Nigeria, and Iran had the highest number of studies. The species Coptodon zillii, Siganus punctatus, and Liza abu were the most commonly used bioindicators. Fish inhabiting demersal and pelagic environments showed the highest concentrations of PAHs. The majority of PAH concentrations of the analyzed documents fell within permissible limits for human consumption, representing a total percentage of 79.49 % for benzo[a]pyrene and 82.86 % for the sum of the 4 PAHs. Although some studies identified concentrations of benzo[a]pyrene alone and benzo[a]pyrene, benz[a]anthracene, chryseno, benzo[b]fluoranthene above the legislation limits, in most of them, the concentrations reported in fish tissue were below the limits defined by European Legislation for human consumption.
Topics: Humans; Animals; Polycyclic Aromatic Hydrocarbons; Benzo(a)pyrene; Fluorenes; Anthracenes
PubMed: 38016205
DOI: 10.1016/j.marpolbul.2023.115778 -
BMC Cancer Sep 2023Cardiotoxicity is among the most important adverse effects of childhood cancer treatment. Anthracyclines, mitoxantrone and radiotherapy involving the heart are its main...
BACKGROUND
Cardiotoxicity is among the most important adverse effects of childhood cancer treatment. Anthracyclines, mitoxantrone and radiotherapy involving the heart are its main causes. Subclinical cardiac dysfunction may over time progress to clinical heart failure. The majority of previous studies have focused on late-onset cardiotoxicity. In this systematic review, we discuss the prevalence and risk factors for acute and early-onset cardiotoxicity in children and adolescents with cancer treated with anthracyclines, mitoxantrone or radiotherapy involving the heart.
METHODS
A literature search was performed within PubMed and reference lists of relevant studies. Studies were eligible if they reported on cardiotoxicity measured by clinical, echocardiographic and biochemical parameters routinely used in clinical practice during or within one year after the start of cancer treatment in ≥ 25 children and adolescents with cancer. Information about study population, treatment, outcomes of diagnostic tests used for cardiotoxicity assessment and risk factors was extracted and risk of bias was assessed.
RESULTS
Our PubMed search yielded 3649 unique publications, 44 of which fulfilled the inclusion criteria. One additional study was identified by scanning the reference lists of relevant studies. In these 45 studies, acute and early-onset cardiotoxicity was studied in 7797 children and adolescents. Definitions of acute and early-onset cardiotoxicity prove to be highly heterogeneous. Prevalence rates varied for different cardiotoxicity definitions: systolic dysfunction (0.0-56.4%), diastolic dysfunction (30.0-100%), combinations of echocardiography and/or clinical parameters (0.0-38.1%), clinical symptoms (0.0-25.5%) and biomarker levels (0.0-37.5%). Shortening fraction and ejection fraction significantly decreased during treatment. Cumulative anthracycline dose proves to be an important risk factor.
CONCLUSIONS
Various definitions have been used to describe acute and early-onset cardiotoxicity due to childhood cancer treatment, complicating the establishment of its exact prevalence. Our findings underscore the importance of uniform international guidelines for the monitoring of cardiac function during and shortly after childhood cancer treatment.
Topics: Humans; Adolescent; Child; Cardiotoxicity; Mitoxantrone; Neoplasms; Heart; Anthracyclines; Polyketides
PubMed: 37710224
DOI: 10.1186/s12885-023-11353-9 -
Neurogastroenterology and Motility Nov 2023Over-the-counter supplements are commonly used to manage chronic constipation; however, their efficacy remains unclear. We aimed to investigate the effect of food,... (Meta-Analysis)
Meta-Analysis
BACKGROUND
Over-the-counter supplements are commonly used to manage chronic constipation; however, their efficacy remains unclear. We aimed to investigate the effect of food, vitamin or mineral supplements on stool output, gut transit time, symptoms, and quality of life in adults with chronic constipation via a systematic review and meta-analysis of randomized controlled trials (RCTs).
METHODS
Studies were identified using electronic databases, backward citation, and hand-searching abstracts. RCTs reporting administration of food supplements (e.g., fruit extract supplements), vitamin or mineral supplements in adults with chronic constipation were included. Studies administering whole foods (e.g., fruits) were excluded. Risk of bias (RoB) was assessed with Cochrane RoB 2.0. Relative risks (RR), mean differences (MD), or standardized mean differences (95% confidence intervals [CI]) were calculated using a random-effects model.
KEY RESULTS
Eight RCTs (787 participants) were included, investigating kiwifruit (n = 3 RCTs), senna (n = 2), magnesium oxide (n = 2), Ziziphus jujuba (n = 1), and Malva Sylvestris (n = 1) supplements. Kiwifruit supplements did not impact stool frequency (MD 0.24 bowel movements/week [-0.32, 0.80]; p = 0.40) or consistency (MD -0.11 Bristol points [-0.31, 0.09], p = 0.29). Overall, 61% responded to senna and 28% to control; however, this did not reach statistical significance (RR 2.78, [0.93, 8.27]; p = 0.07). Overall, 68% responded to magnesium oxide and 19% to control (RR 3.32 [1.59, 6.92]; p = 0.001). Magnesium oxide improved stool frequency (MD 3.72 bowel movements/week [1.41, 6.03]; p = 0.002) and consistency (MD 1.14 Bristol points [0.48, 1.79]; p = 0.0007).
CONCLUSIONS AND INFERENCES
Magnesium oxide supplements are effective at improving cardinal symptoms of chronic constipation. Senna and kiwifruit supplements did not impact symptoms; however, findings were based on a small number of studies. Further research is required to investigate the effect of food supplements (e.g., kiwifruit supplements), as well as their whole food equivalents (e.g., whole kiwifruits) in chronic constipation.
Topics: Adult; Humans; Vitamins; Magnesium Oxide; Randomized Controlled Trials as Topic; Constipation; Sennosides; Dietary Supplements; Minerals; Actinidia
PubMed: 37243443
DOI: 10.1111/nmo.14613