13,892 results match your criteria Drugs and Chemicals

Mechanistic Computational Model for Extrapolating In vitro Thyroid Peroxidase (TPO) Inhibition Data to Predict Serum Thyroid Hormone Levels in Rats.

Toxicol Sci 2021 Jun 12. Epub 2021 Jun 12.

Center for Computational Toxicology and Exposure, Research Triangle Park, NC.

High throughput (HTP) in vitro assays are developed to screen chemicals for their potential to inhibit thyroid hormones (THs) synthesis. Some of these experiments, such as the thyroid peroxidase (TPO) inhibition assay, are based on thyroid microsomal extracts. However, the regulation of thyroid disruption chemicals (TDCs) is based on THs in vivo serum levels. Read More

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Synthesis and antiproliferative screening of novel doubly modified colchicines containing urea, thiourea and guanidine moieties.

Bioorg Med Chem Lett 2021 Jun 8;47:128197. Epub 2021 Jun 8.

Department of Medical Chemistry, Faculty of Chemistry, Adam Mickiewicz University, Uniwersytetu Poznańskiego 8, 61-614 Poznań, Poland. Electronic address:

A new series of 10-demethoxy-10-methylaminocolchicines bearing urea, thiourea or aguanidine moieties at position C7 has been designed, synthesized and evaluated for in vitro anticancer activity against different cancer cell lines (A549, MCF-7, LoVo, LoVo/DX). The majority of the new derivatives were active in the nanomolar range and were characterized by lower IC values than cisplatin or doxorubicin. Two ureas (4 and 8) and thioureas (19 and 25) were found to be good antiproliferative agents (low IC values and high SI) and could prove to be promising candidates for further research in the field of anticancer drugs based on the colchicine skeleton. Read More

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Key Characteristics of Human Hepatotoxicants as a Basis for Identification and Characterization of the Causes of Liver Toxicity.

Hepatology 2021 Jun 9. Epub 2021 Jun 9.

Division of Environmental Health Sciences, University of California Berkeley, Berkeley, CA, USA.

Hazard identification regarding adverse effects on the liver is a critical step in safety evaluations of drugs and other chemicals. Current testing paradigms for hepatotoxicity rely heavily on pre-clinical studies in animals and human data (epidemiology and clinical trials). Mechanistic understanding of the molecular and cellular pathways that may cause or exacerbate hepatotoxicity is well advanced, and holds promise for identification of hepatotoxicants. Read More

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Hydrolytic stability of anticancer drugs and one metabolite in the aquatic environment.

Environ Sci Pollut Res Int 2021 Jun 8. Epub 2021 Jun 8.

Department of Environmental Analysis, Faculty of Chemistry, University of Gdańsk, ul. Wita Stwosza 63, 80-308, Gdańsk, Poland.

Due to the genotoxic, carcinogenic and teratogenic mechanism of action, anticancer drugs are highly hazardous compounds. Their occurrence, fate, and effects in the environment have not been systematically studied as compared to other medicaments. Therefore, reliable data, including their stability and persistency, is required in order to assess it. Read More

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Foetal ductus arteriosus constriction unrelated to non-steroidal anti-Inflammatory drugs: a case report and literature review.

Ann Med 2021 12;53(1):860-873

Woman's Health Sciences Department, Gynecologic Section, Polytechnic University of Marche, Ancona, Italy.

Foetal ductus arteriosus (DA) constriction can be found in complex foetal heart malformations, but rarely as an isolated defect. Although many cases of DA constriction are usually related to Non-steroidal Anti-Inflammatory Drugs (NSAIDs) maternal intake, other causes remain without an established aetiology and are referred to as idiopathic. Recently, a wide range of risks factors or substances (polyphenol-rich foods intake, naphazoline, fluoxetine, caffeine and pesticides) showed a definitive effect upon the pathway of inflammation, causing DA constriction. Read More

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December 2021

Controlled ovarian stimulation therapy as a potential risk for the development and progression of renal cell carcinomas: A case report and literature review.

Mol Clin Oncol 2021 Jul 23;15(1):140. Epub 2021 May 23.

The Yale Larynx Laboratory, Department of Surgery, Yale School of Medicine, New Haven, CT 06510, USA.

Renal Cell Carcinoma (RCC) is the most common type of cancer in the kidney and is mostly asymptomatic. Previous studies have supported the important role of sex hormones in RCC pathophysiology and that targeted hormone receptor therapy, such as estrogen receptor targeting, is a promising treatment strategy. However, to the best of our knowledge, it remains unknown whether hormonal therapy, such as controlled ovarian stimulation for fertilization, serves a role in the development and progression of RCC. Read More

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Cationic Polyporphyrins as siRNA Delivery Vectors for Photodynamic and Gene Synergistic Anticancer Therapy.

ACS Appl Mater Interfaces 2021 Jun 4;13(23):27513-27521. Epub 2021 Jun 4.

State Key Laboratory of Fine Chemicals, School of Chemical Engineering, Dalian University of Technology, Dalian 116024, P. R. China.

Successful gene therapy is highly dependent on the efficiency of gene delivery, which is mostly achieved by the carrier. Current gene carriers are generally nontherapeutic and take over most of the proportion in the delivery systems. Therefore, a library of polymerized and cationic photosensitive drugs (polyphotosensitizers, pPSs) with HIF-1α siRNA delivery capability is constructed to realize using "drug" to deliver "gene". Read More

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Endogenous reactive oxygen species burst induced and spatiotemporally controlled multiple drug release by traceable nanoparticles for enhancing antitumor efficacy.

Biomater Sci 2021 Jun 4. Epub 2021 Jun 4.

State Key Laboratory of Fine Chemicals, School of Chemical Engineering, Dalian University of Technology, Dalian, 116024, P. R. China.

Reactive oxygen species (ROS) are not only used as a therapeutic reagent in chemodynamic therapy (CDT), to stimulate the release of antineoplastic drugs, they can also be used to achieve a combined effect of CDT and chemotherapy to enhance anticancer effects. Herein, we synthesized a pH-responsive prodrug (PEG2k-NH-N-DOX), ROS-responsive prodrug (PEG2k-S-S-CPT-ROS), organic CDT agents (TPP-PEG2k-LND, TPP-PEG2k-TOS), and T1-enhanced magnetic resonance imaging contrast agents (Gd-DTPA-N16-16), and used them to encapsulate combrestatinA4 (CA4) to prepare traceable pH/ROS dual-responsive multifunctional nanoparticles (TLDCAG NPs) with endogenous ROS burst and spatiotemporally controlled multiple drug release ability. Firstly, TLDCAG NPs were accumulated in the tumor cell microenvironment via an enhanced permeability and retention (EPR) effect. Read More

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Classes of Drugs that Mitigate Radiation Syndromes.

Front Pharmacol 2021 18;12:666776. Epub 2021 May 18.

Department of Radiation Oncology, University of California at Los Angeles, Los Angeles, CA, United States.

We previously reported several vignettes on types and classes of drugs able to mitigate acute and, in at least one case, late radiation syndromes in mice. Most of these had emerged from high throughput screening (HTS) of bioactive and chemical drug libraries using ionizing radiation-induced lymphocytic apoptosis as a readout. Here we report the full analysis of the HTS screen of libraries with 85,000 small molecule chemicals that identified 220 "hits. Read More

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[Establishment and International Harmonization of Photosafety Testing Strategy].

Satomi Onoue

Yakugaku Zasshi 2021 ;141(6):807-812

Laboratory of Biopharmacy, School of Pharmaceutical Sciences, University of Shizuoka.

Considerable attention has been drawn to predict a photosafety hazard on new chemicals. A number of phototoxins tend to generate reactive oxygen species (ROS) via energy transfer mechanisms following UV/VIS excitation, including superoxide and singlet oxygen. Then, ROS assay has been designed to assess photoreactivity of pharmaceuticals, of which the principle is to monitor types I and II photochemical reactions of the test chemicals when exposed to simulated sunlight. Read More

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January 2021

Feeding Preference of Altica deserticola (Coleoptera: Chrysomelidae: Alticinae) for Leaves of Glycyrrhiza inflata and G. uralensis.

An Acad Bras Cienc 2021 28;93(2):e20190267. Epub 2021 May 28.

Ministry of Education Key Laboratory of Xinjiang Phytomedicine Resource Utilization, College of Life Sciences, Shihezi University, Xinjiang 832003, the People's Republic of China.

A leaf-disc-test method was used under controlled laboratory conditions to determine the feeding preference of Altica deserticola Latreille (Coleoptera: Chrysomelidae) on leaves of two liquorice species, Glycyrrhiza inflata Batalin and G. uralensis Fisch. ex DC. Read More

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Action of Carvacrol on sp. and Antagonistic Effect on Nicotinic Acetylcholine Receptors.

Pharmaceuticals (Basel) 2021 May 26;14(6). Epub 2021 May 26.

INRAE, Université de Tours, ISP, 37380 Nouzilly, France.

sp. is the only ascarid parasitic nematode in equids and one of the most threatening infectious organisms in horses. Only a limited number of compounds are available for treatment of horse helminthiasis, and sp. Read More

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An Overview of Antimicrobial Compounds from African Edible Insects and Their Associated Microbiota.

Antibiotics (Basel) 2021 May 22;10(6). Epub 2021 May 22.

International Centre of Insect Physiology and Ecology (icipe), P.O. Box 30772, Nairobi GPO-00100, Kenya.

The need for easily biodegradable and less toxic chemicals in drug development and pest control continues to fuel the exploration and discovery of new natural molecules. Like certain plants, some insects can also respond rapidly to microbial infections by producing a plethora of immune-induced molecules that include antibacterial and antifungal peptides/polypeptides (AMPs), among other structurally diverse small molecules. The recent recognition that new natural product-derived scaffolds are urgently needed to tackle life-threatening pathogenic infections has been prompted by the health threats posed by multidrug resistance. Read More

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Cocrystal of Apixaban-Quercetin: Improving Solubility and Bioavailability of Drug Combination of Two Poorly Soluble Drugs.

Molecules 2021 May 3;26(9). Epub 2021 May 3.

Beijing City Key Laboratory of Polymorphic Drugs, Center of Pharmaceutical Polymorphs, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100050, China.

Drug combinations have been the hotspot of the pharmaceutical industry, but the promising applications are limited by the unmet solubility and low bioavailability. In this work, novel cocrystals, consisting of two antithrombotic drugs with poor solubility and low bioavailability in vivo, namely, apixaban (Apx) and quercetin (Que), were developed to discover a potential method to improve the poor solubility and internal absorption of the drug combination. Compared with Apx, the dissolution behavior of Apx-Que (1:1) and Apx-Que-2ACN (1:1:2) was enhanced significantly, while the physical mixture of the chemicals failed to exhibit the advantages. Read More

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Preparation of ZnO/BaTiO adsorbent using L. leaf extract and its evaluation for ciprofloxacin removal from aqueous solutions: an optimization study.

Biomass Convers Biorefin 2021 May 22:1-11. Epub 2021 May 22.

Department of Chemical Engineering, Engineering Faculty, Uşak University, 64300 Uşak, Turkey.

Especially, most papers have reported an increase in antibiotic resistance (AR) bacterial infections during the COVID-19 pandemic. Because of the outbreak of the SARS-CoV-2, antimicrobial resistance (AMR) should be controlled and reduced. Researchers have reported that the adsorption technique is an sufficient procedure for separating drugs such as antibiotics from aqueous solutions. Read More

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Prediction of repurposed drugs for Coronaviruses using artificial intelligence and machine learning.

Comput Struct Biotechnol J 2021 24;19:3133-3148. Epub 2021 May 24.

Virology Unit and Bioinformatics Centre, Institute of Microbial Technology, Council of Scientific and Industrial Research (CSIR), Sector 39-A, Chandigarh 160036, India.

The world is facing the COVID-19 pandemic caused by Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2). Likewise, other viruses of the family were responsible for causing epidemics earlier. To tackle these viruses, there is a lack of approved antiviral drugs. Read More

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Bacterial Biofilm Inhibition: A Focused Review on Recent Therapeutic Strategies for Combating the Biofilm Mediated Infections.

Front Microbiol 2021 12;12:676458. Epub 2021 May 12.

Fujian Provincial Key Laboratory of Agroecological Processing and Safety Monitoring, School of Life Sciences, Fujian Agriculture and Forestry University, Fujian, China.

Biofilm formation is a major concern in various sectors and cause severe problems to public health, medicine, and industry. Bacterial biofilm formation is a major persistent threat, as it increases morbidity and mortality, thereby imposing heavy economic pressure on the healthcare sector. Bacterial biofilms also strengthen biofouling, affecting shipping functions, and the offshore industries in their natural environment. Read More

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Identification of circRNA-miRNA-mRNA networks contributes to explore underlying pathogenesis and therapy strategy of gastric cancer.

J Transl Med 2021 May 28;19(1):226. Epub 2021 May 28.

Guangzhou Key Laboratory of Enhanced Recovery after Abdominal Surgery, The Fifth Affiliated Hospital of Guangzhou Medical University, Guangzhou Medical University, Guangzhou, China.

Background: Circular RNAs (circRNAs) are a new class of noncoding RNAs that have gained increased attention in human tumor research. However, the identification and function of circRNAs are largely unknown in the context of gastric cancer (GC). This study aims to identify novel circRNAs and determine their action networks in GC. Read More

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Fatal intoxication related to two new arylcyclohexylamine derivatives (2F-DCK and 3-MeO-PCE).

Forensic Sci Int 2021 Jul 23;324:110852. Epub 2021 May 23.

CHU Lille, Unité Fonctionnelle de Toxicologie, F-59000 Lille, France; Univ. Lille, ULR 4483 - IMPECS - IMPact de l'Environnement Chimique sur la Santé humaine, F-59000 Lille, France. Electronic address:

Continuous development and rapid turnover of drug market of new psychoactive substances (NPS) make it difficult to obtain up-to-date analytical methods for efficient detection of intoxication cases with new substances: no analytical data and no previously published concentration values in biological samples are indeed available. In this context, we aim to report the first fatal case involving two newly emerging arylcyclohexylamine derivatives (a group of dissociative ketamine-based substances): 2-fluoro-deschloroketamine (2F-DCK) and 3-methoxyeticyclidine (3-MeO-PCE). A 42-year-old man was found dead at his home with three plastic bags of "research chemicals" powders near him. Read More

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Occurrence, bioaccumulation and toxicological effect of drugs of abuse in aquatic ecosystem: A review.

Environ Res 2021 May 26;200:111362. Epub 2021 May 26.

State Key Laboratory of Environmental Criteria and Risk Assessment, Chinese Research Academy of Environmental Sciences, Beijing, 100012, China; State Environmental Protection Key Laboratory of Ecological Effect and Risk Assessment of Chemicals, Chinese Research Academy of Environmental Sciences, Beijing, 100012, China. Electronic address:

Drugs of abuse are a group of emerging contaminants. As the prevalence of manufacture and consumption, there is a growing global environmental burden and ecological risk from the continuous release of these contaminants into environment. The widespread occurrence of drugs of abuse in waste wasters and surface waters is due to the incomplete removal through traditional wastewater treatment plants in different regions around the world. Read More

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Predictive Models to Identify Small Molecule Activators and Inhibitors of Opioid Receptors.

J Chem Inf Model 2021 May 28. Epub 2021 May 28.

Division of Pre-clinical Innovation, National Center for Advancing Translational Sciences (NCATS), National Institutes of Health (NIH), Rockville, Maryland 20850, United States.

Opioid receptors (OPRs) are the main targets for the treatment of pain and related disorders. The opiate compounds that activate these receptors are effective analgesics but their use leads to adverse effects, and they often are highly addictive drugs of abuse. There is an urgent need for alternative chemicals that are analgesics and to reduce/avoid the unwanted effects in order to relieve the public health crisis of opioid addiction. Read More

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Prediction of the Blood-Brain Barrier (BBB) Permeability of Chemicals Based on Machine-Learning and Ensemble Methods.

Chem Res Toxicol 2021 May 28. Epub 2021 May 28.

Research Center for Computer Simulating and Information Processing of Bio-macromolecules of Shenyang, Liaoning University, Shenyang 110036, China.

The ability of chemicals to enter the blood-brain barrier (BBB) is a key factor for central nervous system (CNS) drug development. Although many models for BBB permeability prediction have been developed, they have insufficient accuracy (ACC) and sensitivity (SEN). To improve performance, ensemble models were built to predict the BBB permeability of compounds. Read More

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An Overview of Chemical and Biological Materials lead to Damage and Repair of Heart Tissue.

Cardiovasc Eng Technol 2021 May 27. Epub 2021 May 27.

Stem Cell Research Center, Department of Medical Technologies, Golestan University of Medical Sciences, Gorgan, Iran.

Background: Cardiovascular diseases (CVDs) are major causes of mortality in developing countries. One of the challenges during CVDs studies is the creation of a damaged model of the heart. Many injured models of cardiac diseases are created by using chemical and biological materials. Read More

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A traceable, GSH/pH dual-responsive nanoparticles with spatiotemporally controlled multiple drugs release ability to enhance antitumor efficacy.

Colloids Surf B Biointerfaces 2021 May 20;205:111866. Epub 2021 May 20.

State Key Laboratory of Fine Chemicals, School of Chemical Engineering, Dalian University of Technology, Dalian, 116024, PR China. Electronic address:

Constructing highly efficient and multifunctional nanoparticles to overcome the multiple challenges of targeted drug delivery is a new strategy urgently needed in tumor therapy. Here, we synthesized pH-responsive prodrug (PEG-NH-N-DOX), GSH-responsive prodrug (PEG-S-S-CPT), folate-receptor targeting polymers (FA-PEG-L8, FA-PEG-TOS) and T1-enhanced magnetic resonance imaging contrast agents (Gd-DTPA-N16-16), used to encapsulate combrestatinA4 (CA4) to prepare multifunctional nanoparticles (FTDCAG NPs). Unlike other nanoparticles, FTDCAG NPs contains three drugs with the ability to control the release in time and space, which can maximize the effectiveness of precise cancer chemotherapy. Read More

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An Electronic Health Record Approach to Understanding Drug to Drug Interactions and Associated Knowledge Gaps in Intergrated Care of Multimorbidity.

Stud Health Technol Inform 2021 May;281:580-584

Institute of Digital Healthcare, WMG, University of Warwick, UK.

Multimorbid patients are prescribed a number of medications in parallel, which may often interact with each other, resulting in adverse effects. However, clinical guidelines on prescription of medications predominantly focus on individual conditions do not consider the guidance in the context of other guidelines, resulting in conflicts. C3-Cloud is an integrated care architecture managing multimorbidity, which amongst others, provides clinical decision support, based on reconciled guidelines, and active monitoring of drug interactions. Read More

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Nanoadsorbents in focus for the remediation of environmentally-related contaminants with rising toxicity concerns.

Sci Total Environ 2021 Jul 16;779:146465. Epub 2021 Mar 16.

Tecnologico de Monterrey, School of Engineering and Sciences, Monterrey 64849, Mexico. Electronic address:

Modern lifestyle demands high-end commodities, for instance, cosmetics, detergents, shampoos, household cleaning, sanitary items, medicines, and so forth. In recent years, these products' consumption has increased considerably, being antibiotics and some other pharmaceutical and personal care products (PPCPs). Several antibiotics and PPCPs represent a wide range of emerging contaminants with a straight ingress into aquatic systems, given their high persistence in seawater, effluent treatment plants, and even drinking water. Read More

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Electrochemical Cell Chips Based on Functionalized Nanometals.

Front Chem 2021 6;9:671922. Epub 2021 May 6.

Department of Chemical and Biomolecular Engineering, Sogang University, Seoul, South Korea.

The electrochemical technique is one of the most accurate, rapid, and sensitive analytical assays, which becomes promising techniques for biological assays at a single-cell scale. Nanometals have been widely used for modification of the traditional electrodes to develop highly sensitive electrochemical cell chips. The electrochemical cell chips based on the nanostructured surface have been used as label-free, simple, and non-destructive techniques for monitoring of the effects of different anticancer drugs at the cellular level. Read More

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Molecularly imprinted polymers in toxicology: a literature survey for the last 5 years.

Environ Sci Pollut Res Int 2021 May 22. Epub 2021 May 22.

Department of Chemistry, Faculty of Science, Hacettepe University, Ankara, Turkey.

The science of toxicology dates back almost to the beginning of human history. Toxic chemicals, which are encountered in different forms, are always among the chemicals that should be investigated in criminal field, environmental application, pharmaceutic, and even industry, where many researches have been carried out studies for years. Almost all of not only drugs but also industrial dyes have toxic side and direct effects. Read More

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In silico prediction of drug-induced ototoxicity using machine learning and deep learning methods.

Chem Biol Drug Des 2021 May 19. Epub 2021 May 19.

Department of Clinical Pharmacy, The First Affiliated Hospital of Shandong First Medical University & Shandong Provincial Qianfoshan Hospital, Jinan, China.

Drug-induced ototoxicity has become a serious global problem, because of leading to deafness in hundreds of thousands of people every year. It always results from exposure to drugs or environmental chemicals that cause the impairment and degeneration of the inner ear. Herein, we focused on the in silico modeling of drug-induced ototoxicity of chemicals. Read More

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Retro Drug Design: From Target Properties to Molecular Structures.

bioRxiv 2021 May 12. Epub 2021 May 12.

To generate drug molecules of desired properties with computational methods is the holy grail in pharmaceutical research. Here we describe an AI strategy, retro drug design, or RDD, to generate novel small molecule drugs from scratch to meet predefined requirements, including but not limited to biological activity against a drug target, and optimal range of physicochemical and ADMET properties. Traditional predictive models were first trained over experimental data for the target properties, using an atom typing based molecular descriptor system, ATP. Read More

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