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Translational Biomedical Informatics and Pharmacometrics Approaches in the Drug Interactions Research

Pengyue Zhang, Heng-Yi Wu, Chien-Wei Chiang, Lei Wang, Samar Binkheder, Xueying Wang, Donglin Zeng, Sara K. Quinney, Lang Li
2018 CPT: Pharmacometrics & Systems Pharmacology  
The Drug Interaction Knowledge Base (DIKB), an evidence-based observed and predicted knowledge base, contains mechanisms and pharmacokinetic drug-drug interactions information for over 60 psychotropic  ...  Pharmacokinetics Modeling and Data Sources In vitro in vivo Drug Interaction Prediction Using Pharmacokinetics Modeling There are two ways to characterize pharmacokinetics of drug.  ... 
doi:10.1002/psp4.12267 pmid:29193890 pmcid:PMC5824109 fatcat:mahjueo45ffxlf6zicp2p6wqpi

On the Nature of Physiologically-Based Pharmacokinetic Models –A Priori or A Posteriori? Mechanistic or Empirical?

Ken Korzekwa, Swati Nagar
2016 Pharmaceutical Research  
Furthermore, approaches can be mechanistic (structure and components based on mechanisms) or empirical (based on observations alone).  ...  For example, tissue partition coefficients are often predicted using "composition-based" models in which interactions with proteins and lipids are either measured experimentally or derived (2-4).  ...  Acknowledgments This work was partially funded by NIH/NIGMS grants 1R01GM104178 and 1R01GM114369 to KK and SN.  ... 
doi:10.1007/s11095-016-2089-8 pmid:28028770 pmcid:PMC5469509 fatcat:e5jmt2yagjfbxnsjgxknwcdkwu

In Silico Prediction of Drug–Drug Interactions Mediated by Cytochrome P450 Isoforms

Alexander V. Dmitriev, Anastassia V. Rudik, Dmitry A. Karasev, Pavel V. Pogodin, Alexey A. Lagunin, Dmitry A. Filimonov, Vladimir V. Poroikov
2021 Pharmaceutics  
and Pairs of Substances Multilevel Neighborhoods of Atoms (PoSMNA) descriptors calculated based on structural formulas.  ...  Drugdrug interactions (DDIs) can cause drug toxicities, reduced pharmacological effects, and adverse drug reactions.  ...  Currently, PASS predicts more than 8000 types of biological activities, including pharmacological effects, mechanisms of action, influences on gene expression, toxic and adverse effects, and interactions  ... 
doi:10.3390/pharmaceutics13040538 pmid:33924315 fatcat:e3sm5nnhozfm7mu6bjeo4vs5fa

Computational approaches to analyse and predict small molecule transport and distribution at cellular and subcellular levels

Kyoung Ah Min, Xinyuan Zhang, Jing-yu Yu, Gus R. Rosania
2013 Biopharmaceutics & drug disposition  
Although the origin and evolution of mathematical modeling approaches aimed at predicting drug transport and distribution has occurred independently from systems biology, we propose that the incorporation  ...  Based on differential equations, mechanistic models can also be integrated with other differential equations-based systems biology models of biochemical networks or signaling pathways.  ...  First, mechanistic predictive cellular pharmacokinetic models that are based on differential equations can be readily integrated with differential equation-based systems biology models capturing the interaction  ... 
doi:10.1002/bdd.1879 pmid:24218242 pmcid:PMC3947293 fatcat:56xqy5m4rzfibfndixlr2oxf5i

Uncovering the action mechanism of polydatin via network pharmacological target prediction

Boyu Pan, Yuanyuan Ren, Liren Liu
2018 RSC Advances  
Acknowledgements Notes and references  ...  network based on the targetprediction and GO/KEGG pathway analysis showed that PD possesses multiple protein targets that involve in an array of interactive pathways.  ...  targets and 20 interacting proteins, 43.32% shared similar protein domains and 20.09% shared the same reaction within a pathway.  ... 
doi:10.1039/c8ra03124j pmid:35539671 pmcid:PMC9080635 fatcat:66j6cr5n4rd7bhpnsr7csky4wa

Quantitative prediction and clinical evaluation of an unexplored herb-drug interaction mechanism in healthy volunteers

BT Gufford, JT Barr, V González-Pérez, ME Layton, JR White, NH Oberlies, MF Paine
2015 CPT: Pharmacometrics & Systems Pharmacology  
Physiologically based pharmacokinetic (PBPK) model simulations of the silibinin-raloxifene interaction predicted up to 30% increases in raloxifene area under the curve (AUC 0-inf ) and maximal concentration  ...  This study demonstrates the utility of PBPK modeling and simulation to predict herb-drug interactions mediated via alternate mechanisms. • HOW THIS MIGHT CHANGE CLINICAL PHARMACOLOGY AND THERAPEUTICS þ  ...  The authors thank Judy Griffin and Yili Zhong (WSU) for their assistance in conducting the clinical study and Tyler Graf (UNCG) for verifying silibinin content in the test herbal product.  ... 
doi:10.1002/psp4.12047 pmid:26904384 pmcid:PMC4759704 fatcat:bpl4c5txdzcuvaknqlp5m73rtm

Pharmacokinetic Interactions of Antihypertensive Drugs with Citrus Juices [chapter]

Yoshihiro Uesawa
2012 Antihypertensive Drugs  
These observations in rats are very similar to those in humans . These observations suggest that evaluation using rats is useful for predicting drug-food interactions.  ...  Therefore analysis was performed using the predictive properties calculated from the chemical structures and the reported pharmacokinetic interactions with GFJ consumption (Uesawa & Mohri, 2008c) .  ...  Pharmacokinetic Interactions of Antihypertensive Drugs with Citrus Juices, Antihypertensive Drugs, Prof.  ... 
doi:10.5772/37494 fatcat:aazfvsou7rghtflapmcfbpkyfm

Biomedical Informatics Approaches to Identifying Drug–Drug Interactions

Xu Han, ChienWei Chiang, Charles E. Leonard, Warren B. Bilker, Colleen M. Brensinger, Lang Li, Sean Hennessy
2017 Epidemiology  
We first predicted the drug-drug interaction potential based on the pharmacokinetics of each secretagogue-precipitant pair.  ...  Results-We predicted 34 pharmacokinetic drug-drug interactions with the secretagogues, nine moderate and 25 weak.  ...  Malcolm Maclure (University of British Columbia), and Dr. James Flory (Cornell University) for their clinical and methodologic input.  ... 
doi:10.1097/ede.0000000000000638 pmid:28169935 pmcid:PMC5378621 fatcat:dnyi4v3db5fntbnlujiywfu3wm

Comparison of the agonist-antagonist interaction model and the pool model for the effect of remoxipride on prolactin

Guangli Ma, Lena E. Friberg, Gunilla Movin-Osswald, Mats O. Karlsson
2010 British Journal of Clinical Pharmacology  
interaction (AAI) model, which incorporated a dopamine-prolactin feedback loop mechanism and circadian rhythm, was used to depict the effects of risperidone and paliperidone on prolactin. • The pool model  ...  , drugs, treatment schedules and time.  ...  to other doses, schedules and drugs than those the model was based on.  ... 
doi:10.1111/j.1365-2125.2010.03758.x pmid:21175437 pmcid:PMC3014065 fatcat:o3tnhutccbhfzfzknur6buorzy

In Silico Prediction and Pharmacokinetic Comparison of Ursodeoxycholic Acid and Obeticholic Acid in the Management of Primary Biliary Cholangitis

Manali Sudhir Dhage, Nila Ganamurali, Dhivya Dhanasekaran, Sarvesh Sabarathinam
2021 Journal of Drug Delivery and Therapeutics  
Keywords: Primary Biliary Cholangitis, Obeticholic acid, Ursodeoxycholic acid, CYP3A4, Drug Interactions, Pharmacokinetics.  ...  However, both medications are well-recognized substrates of the CYP3A4 enzyme and may lead to unintended drug interactions and side effects.  ...  of the liver, respectively. 23 Pruritus was one of the major reported adverse drug reactions of OCA However, a significant difference in the incidence of pruritus cases is based on the dose given.  ... 
doi:10.22270/jddt.v11i2-s.4669 fatcat:kynnmrebbzae7o3j5mnllqfifq

Scaling Pharmacodynamics from In Vitro and Preclinical Animal Studies to Humans

Donald E. Mager, Sukyung Woo, William J. Jusko
2009 Drug Metabolism and Pharmacokinetics  
An important feature of mechanism-based pharmacokinetic/pharmacodynamic (PK/PD) models is the identification of drug-and system-specific factors that determine the intensity and time-course of pharmacological  ...  Critical steps in drug discovery and development, such as lead compound and first in human dose selection, may become more efficient with the implementation and further refinement of translational PK/PD  ...  .), and a New Investigator Grant from the American Association of Pharmaceutical Scientists (to D.E.M.).  ... 
doi:10.2133/dmpk.24.16 pmid:19252333 pmcid:PMC3727168 fatcat:2d6brymfczcp7gfgjtzuwjua4m

Computational methods and applications for quantitative systems pharmacology

Fuda Xie, Jiangyong Gu
2019 Quantitative Biology  
Conclusion: QSP has significant achievements in recent years and is a promising approach for quantitative evaluation of drug efficacy and systematic exploration of mechanisms of action of drugs.  ...  We reviewed the major progresses and broad applications in medical guidance, drug discovery and exploration of pharmacodynamic material basis and mechanism of traditional Chinese medicine.  ...  Machine learning and similarity analysis are another two important approaches to explore drug-target interactions and drug-drug interactions.  ... 
doi:10.1007/s40484-018-0161-6 fatcat:swyuay27r5fhvp672gfefqgpp4

Prediction of in vivo drug-drug interactions from in vitro data: impact of incorporating parallel pathways of drug elimination and inhibitor absorption rate constant

Hayley S. Brown, Kiyomi Ito, Aleksandra Galetin, J. Brian Houston
2005 British Journal of Clinical Pharmacology  
Figure 4 indicates that the incorporation of f,,cyp data into the in vivo predictions based on [/],,, has a similar but less substantial effect.  ...  Quantitative prediction of in vivo drugdrug interactions from in vitro data based on physiological pharmacokinetics: use of maximum unbound concentration of inhibitor at the inlet to the liver.  ... 
doi:10.1111/j.1365-2125.2005.02483.x pmid:16236041 pmcid:PMC1884945 fatcat:filjmgypobgjjipxweg7k5ujwm

A Computational Approach to Predict Multi-Pathway Drug-Drug Interactions: A Case Study of Irinotecan, a Colon Cancer Medication

A. Assiri, A. Noor
2020 Saudi Pharmaceutical Journal  
Mechanistic and interaction data were mined from available sources and then used to predict interactors of irinotecan, including potential DDIs mediated by previously unidentified mechanisms.  ...  Drug-drug interactions (DDIs) are a potentially distressing corollary of drug interventions, and may result in discomfort, debilitating illness, or even death.  ...  Acknowledgements The authors would like to acknowledge with great appreciation the Scientific Deanship at King Khalid University and King Abdulaziz University for their administrative and technical support  ... 
doi:10.1016/j.jsps.2020.09.017 pmid:33424244 pmcid:PMC7783232 fatcat:qjsp7bhisrgizjzy2nxg44iz3q

Interaction network among functional drug groups

Minho Lee, Keunwan Park, Dongsup Kim
2013 BMC Systems Biology  
In addition, information on these interactions can be used as a useful source to describe mechanisms and features of drugs. Lee et al. BMC Systems Biology 2013, 7(Suppl 3):S4  ...  We further constructed another network based on interaction sharing ratio of the first network.  ...  Acknowledgements We thank all members of Bioinformatics and Computational Biology Laboratory at KAIST for helpful discussions.  ... 
doi:10.1186/1752-0509-7-s3-s4 pmid:24555875 pmcid:PMC3852121 fatcat:a54rjmbcqrde3cdu3lz54qq7tm
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