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Computational, in silico and modeling studies

This section considers submissions that focus on computational simulation including the analysis of structure-activity relationships, molecular modeling and data mining.

  1. To describe and analyze the patterns of adverse events associated with dipeptidyl peptidase-4 inhibitors (DPP-4is) (sitagliptin, saxagliptin, linagliptin, vildagliptin, and alogliptin) from the FDA Adverse Eve...

    Authors: Jing Huang, Yuntao Jia, Shusen Sun and Long Meng

    Citation: BMC Pharmacology and Toxicology 2020 21:68

    Content type: Research article

    Published on:

  2. This study aimed to assess the pediatric lisinopril doses using an adult physiological based pharmacokinetic (PBPK) model. As the empirical rules of dose calculation cannot calculate gender-specific pediatric ...

    Authors: Memoona Rashid, Muhammad Sarfraz, Mosab Arafat, Amjad Hussain, Nasir Abbas, Muhammad Waqas Sadiq, Muhammad Fawad Rasool and Nadeem Irfan Bukhari

    Citation: BMC Pharmacology and Toxicology 2020 21:56

    Content type: Research article

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  3. It is prudent that novel classes of antibiotics be urgently developed to manage the WHO prioritized multi-drug resistant (MDR) pathogens posing an unprecedented medical crisis. Simultaneously, multiple essenti...

    Authors: Suprim Tha, Sapana Shakya, Rajani Malla and Pramod Aryal

    Citation: BMC Pharmacology and Toxicology 2020 21:33

    Content type: Research article

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  4. The efficiency of drug development defined as a number of successfully launched new pharmaceuticals normalized by financial investments has significantly declined. Nonetheless, recent advances in high-throughp...

    Authors: Limeng Pu, Misagh Naderi, Tairan Liu, Hsiao-Chun Wu, Supratik Mukhopadhyay and Michal Brylinski

    Citation: BMC Pharmacology and Toxicology 2019 20:2

    Content type: Software

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  5. High blood pressure (hypertension) is a relatively common condition that increases blood pressure in the arteries abnormally, causing problems such as heart disease and stroke. Blood pressure is a force that i...

    Authors: Amir Kazemi Korayem, Shahriar Ghamami and Zahra Bahrami

    Citation: BMC Pharmacology and Toxicology 2018 19:70

    Content type: Research article

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  6. Traditional toxicological studies have relied heavily on various animal models to understand the effect of various compounds in a biological context. Considering the great cost, complexity and time involved in...

    Authors: Shan Gao, Weiyang Chen, Yingxin Zeng, Haiming Jing, Nan Zhang, Matthew Flavel, Markandeya Jois, Jing-Dong J. Han, Bo Xian and Guojun Li

    Citation: BMC Pharmacology and Toxicology 2018 19:18

    Content type: Research article

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  7. Promiscuity in molecular interactions between small-molecules, including drugs, and proteins is widespread. Such unintended interactions can be exploited to suggest drug repurposing possibilities as well as to...

    Authors: Matthieu Chartier, Louis-Philippe Morency, María Inés Zylber and Rafael J. Najmanovich

    Citation: BMC Pharmacology and Toxicology 2017 18:18

    Content type: Research article

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  8. Histone deacetylases (HDACs) are promising therapeutic targets for the treatment of cancer, diabetes and other human diseases. HDAC inhibitors, as a new class of potential therapeutic agents, have attracted a ...

    Authors: Yan-xin Huang, Jian Zhao, Qiu-hang Song, Li-hua Zheng, Cong Fan, Ting-ting Liu, Yong-li Bao, Lu-guo Sun, Li-biao Zhang and Yu-xin Li

    Citation: BMC Pharmacology and Toxicology 2016 17:32

    Content type: Research article

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  9. Advanced structure-activity relationship (SAR) modeling can be used as an alternative tool for identification of skin sensitizers and in improvement of the medical diagnosis and more effective practical measur...

    Authors: Qin Ouyang, Lirong Wang, Ying Mu and Xiang-Qun Xie

    Citation: BMC Pharmacology and Toxicology 2014 15:76

    Content type: Research article

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  10. Triflusal is a drug that inhibits platelet aggregation. In this study we investigated the dose-exposure-response relationship of a triflusal formulation by population pharmacokinetic (PK) and pharmacodynamic (...

    Authors: Sung Min Park, Joomi Lee, Sook Jin Seong, Jong Gwang Park, Mi-Ri Gwon, Mi-sun Lim, Hae Won Lee, Young-Ran Yoon, Dong Heon Yang, Kwang-Il Kwon and Seunghoon Han

    Citation: BMC Pharmacology and Toxicology 2014 15:75

    Content type: Research article

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  11. The human ether-a-go-go related gene 1 (hERG1), which codes for a potassium ion channel, is a key element in the cardiac delayed rectified potassium current, IKr, and plays an important role in the normal repolar...

    Authors: Serdar Durdagi, Trevor Randall, Henry J Duff, Adam Chamberlin and Sergei Y Noskov

    Citation: BMC Pharmacology and Toxicology 2014 15:14

    Content type: Research article

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  12. There is a loss of lean body mass (LBM) with increasing age. A low LBM has been associated with increased adverse effects from prescribed medications such as chemotherapy. Accurate assessment of LBM may allow ...

    Authors: Solomon Yu, Thavarajah Visvanathan, John Field, Leigh C Ward, Ian Chapman, Robert Adams, Gary Wittert and Renuka Visvanathan

    Citation: BMC Pharmacology and Toxicology 2013 14:53

    Content type: Research article

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  13. Anakinra pharmacokinetics and pharmacodynamics were investigated in children and adolescents treated for systemic-onset juvenile idiopathic arthritis (SJIA) and autoinflammatory syndromes.

    Authors: Saik Urien, Christophe Bardin, Brigitte Bader-Meunier, Richard Mouy, Sandrine Compeyrot-Lacassagne, Franz Foissac, Benoît Florkin, Carine Wouters, Bénédicte Neven, Jean-Marc Treluyer and Pierre Quartier

    Citation: BMC Pharmacology and Toxicology 2013 14:40

    Content type: Research article

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  14. Protein-Protein Interactions (PPIs) are key for many cellular processes. The characterization of PPI interfaces and the prediction of putative ligand binding sites and hot spot residues are essential to design...

    Authors: Adriana Isvoran, Dana Craciun, Virginie Martiny, Olivier Sperandio and Maria A Miteva

    Citation: BMC Pharmacology and Toxicology 2013 14:31

    Content type: Research article

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  15. Infectious diseases are major public health problem. It is increasingly affecting more than 50 million people worldwide. Targeting shikimate pathway could be efficiently used for the development of broad spect...

    Authors: Prabakaran Pitchandi, Waheeta Hopper and Rathankar Rao

    Citation: BMC Pharmacology and Toxicology 2013 14:29

    Content type: Database

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  16. Two recent models are in use for analysis of allosteric drug action at receptor sites remote from orthosteric binding sites. One is an allosteric two-state mechanical model derived in 2000 by David Hall. The o...

    Authors: Niels Bindslev

    Citation: BMC Pharmacology and Toxicology 2013 14:4

    Content type: Research article

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