Drug toxicity prediction

Ebook "Protein modelling" detailed description of cutting-edge computational methods applied to protein modeling as well as specific applications are presented. Chapters include: the application of Car-Parrinello techniques to enzyme mechanisms, the outline and application of QM/MM methods, polarizable force fields, recent methods of ligand docking, molecular dynamics related to NMR spectroscopy, computer optimization of absorption, distribution, metabolism and excretion extended by toxicity for drugs, enzyme design and bioinformatics applied to protein structure prediction.

332p tudohanhtau1006 29-03-2024 2 1   Download

Cancer patients with financial toxicity experience psychological distress and often miss medical appointments and quit treatments early, which could be a barrier to the effective management of oral chemotherapy drugs at home. This study explores whether financial toxicity predicts symptoms and unplanned healthcare utilization among cancer patients taking oral chemotherapy at home, which will contribute to the safe management of oral chemotherapy.

11p vischultz 20-10-2023 2 1   Download

The MIC value of compound 30 against Enterococcus faecalis, Listeria monocytogenes, and Bacillus cereus was 8 µg/mL. A computational study for prediction of ADME and drug-like properties (solubility, drug-likeness, and drug score) as well as potential toxicity profiles of compounds 2–40 was performed using the Molinspiration online property calculation toolkit and Osiris Property Explorer. As most of our compounds meet Lipinski’s rule of five, they promise good solubility and permeability.

25p langthannam 29-12-2021 10 1   Download

NipahVirus (NiV) is a zoonotic Virus which infects several animals and humans worldwide. Currently, there is no specific drug or vaccine to treat or control NiV infections. The present study is aimed to identify novel inhibitors of NiV from Indian medicinal plants. Glycoprotein was taken as target protein. Around 600 phytocompounds were taken from 10 Indian medicinal plants and subjected to Virtual Screening by using Libdock module from Discovery Studio 4.0. From these, the best 20 compounds were screened and evaluated for their Pharmacokinetic properties by using ADMETSAR and pKCSM tools.

14p trinhthamhodang9 16-12-2020 9 2   Download

Drug-induced liver injury (DILI) is a critical issue in drug development because DILI causes failures in clinical trials and the withdrawal of approved drugs from the market. There have been many attempts to predict the risk of DILI based on in vivo and in silico identification of hepatotoxic compounds.

10p viflorida2711 30-10-2020 14 2   Download

The treatment of complex diseases by taking multiple drugs becomes increasingly popular. However, drug-drug interactions (DDIs) may give rise to the risk of unanticipated adverse effects and even unknown toxicity. DDI detection in the wet lab is expensive and time-consuming.

15p vicolorado2711 22-10-2020 10 0   Download

An enduring challenge in personalized medicine is to select right drug for individual patients. Testing drugs on patients in large clinical trials is one way to assess their efficacy and toxicity, but it is impractical to test hundreds of drugs currently under development.

12p viamsterdam 18-09-2020 17 1   Download

Single Nucleotide Polymorphisms (SNPs) can influence patient outcome such as drug response and toxicity after drug intervention. The purpose of this study is to develop a systematic pathway approach to accurately and efficiently predict novel non-synonymous SNPs (nsSNPs) that could be causative to gemcitabine-based chemotherapy treatment outcome in Singaporean non-small cell lung cancer (NSCLC) patients.

16p vibaku2711 22-07-2020 12 2   Download

Cutaneous adverse reactions (CARs) from antiepileptic drugs (AEDs) are common, ranging from mild to life-threatening, including Stevens–Johnson syndrome (SJS) and toxic epidermal necrolysis (TEN). The identification of subjects carrying the HLA-B*15:02, an inherited allelic variant of the HLAB gene, and the avoidance of carbamazepine (CBZ) therapy in these subjects are strongly associated with a decrease in the incidence of carbamazepine-induced SJS/TEN. In spite of the strong genetic associations, the initiation of hypersensitivity for AEDs is still not very well characterized.

10p caothientrangnguyen 09-05-2020 10 1   Download

Drug-induced cardiac toxicity has been implicated in 31% of drug withdrawals in the USA. The fact that the risk for cardiac-related adverse events goes undetected in preclinical studies for so many drugs underscores the need for better, more predictive in vitro safety screens to be deployed early in the drug discovery process.

12p vienzym2711 03-04-2020 11 3   Download

This study aimed to determine whether single nucleotide polymorphisms (SNPs) in genes involved in DNA repair or metabolism of taxanes or platinum could predict toxicity or response to first-line chemotherapy in ovarian cancer.

13p vienzym2711 03-04-2020 12 1   Download

Like prophylaxis, preemptive treatment, which targets patients with polymerase chain reaction (PCR) evidence of CMV entails the unnecessary treatment of many individuals (on the basis of a laboratory test that is not highly predictive of disease) with drugs that have adverse effects. Currently, because of the neutropenia associated with ganciclovir in HSCT recipients, a preemptive approach—that is, treatment of those patients in whose blood CMV is detected by an antigen or nucleic acid amplification test—is used at most centers.

4p chubebandiem 14-12-2010 69 2   Download