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Predictive toxicology using QSAR : A perspective

Supratik Kar, Kunal Roy
2010 Zenodo  
Quantitative structure-activity relationship (QSAR) is one of the mostly used techniques among different in silico approaches.  ...  The use of QSAR modelling for toxicological predictions would help to determine the potential adverse effects of chemical entities in risk assessment, chemical screening, and priority setting.  ...  Acknowledgement Financial assistance from the Ministry of Human Resource Development, Government of India, New Delhi in the form of a scholarship to SK is thankfully acknowledged.  ... 
doi:10.5281/zenodo.5805066 fatcat:n75jlitmrfem3k53jbvsmjqc6a

Novel Methods and Approaches for Safety Evaluation of Nanoparticle Formulations: A Focus Towards In Vitro Models and Adverse Outcome Pathways

Mounika Gayathri Tirumala, Pratibha Anchi, Susmitha Raja, Mahesh Rachamalla, Chandraiah Godugu
2021 Frontiers in Pharmacology  
The reasons so far reported for these toxicological effects are due to their variable sizes with high surface areas, shape, charge, and physicochemical properties, which upon interaction with the biological  ...  The safety profiles of nanoscale nanomaterials and nanoformulations in the delivery of drugs and therapeutic applications are of considerable concern.  ...  ACKNOWLEDGMENTS The authors would especially like to thank the Department of Pharmaceuticals, Ministry of Chemicals and Fertilizers, Government of India, and the Director, NIPER-Hyderabad, for providing  ... 
doi:10.3389/fphar.2021.612659 pmid:34566630 pmcid:PMC8458898 fatcat:rj7en6h4wvgc3e5d5qh5kmhkla

Modeling Kinetics of Subcellular Disposition of Chemicals

Stefan Balaz
2009 Chemical Reviews  
pyridine QSAR quantitative structure-activity relationship QSTAR quantitative structure-time-activity relationship R reactant; substituent ss solid-state (NMR) SBSP structure-based subcellular  ...  SBSP has its roots in the distribution-based quantitative structure-activity relationships (QSAR or QSTAR, if the exposure time, T, is included), as defined by the pioneering works of Hansch and Fujita  ... 
doi:10.1021/cr030440j pmid:19265398 pmcid:PMC2682929 fatcat:7ho2qyeddfdunpsxmqeetvgqfy

Pathway-based toxicity: history, current approaches and liver fibrosis and steatosis as prototypes

Catherine Willett
2014 ALTEX: Alternatives to Animal Experimentation  
The Human Toxicology Project Consortium (HTPC) was created to accelerate implementation of the science and policies required to achieve a pathway-based foundation for toxicology as articulated  ...  have broader applicability; see eC, 2013b). the estrogen receptor-mediated reproductive toxicity AOP was developed to support a quantitative structure activity relationship (QSAR)-assisted decision tree  ...  In order for an intermediate event to be identified lism in the skin can either activate or deactivate the chemical (or have no effect); chemicals that are electrophilic after penetrating the skin are  ... 
doi:10.14573/altex.1401283 pmid:24954301 fatcat:bxtldi6kb5he5hpcww5kde5y4y

Building Shared Experience to Advance Practical Application of Pathway-Based Toxicology: Liver Toxicity Mode-of-Action

Catherine Willett
2014 ALTEX: Alternatives to Animal Experimentation  
The first half of the workshop focused on the theory and practice of pathway development; the second on liver disease and the two prototype pathways.  ...  together experts from a wide range of perspectives to inform the process of pathway development and to advance two prototype pathways initially developed by the European Commission Joint Research Center  ...  Many different components go into a screening-level assessment, including several (quantitative) structure activity relationship (QSAR and SAR) models for specific endpoints and for exposure (e.g., phys-chem  ... 
doi:10.14573/altex.1401281 pmid:24535319 pmcid:PMC4779550 fatcat:ytql7milenf7xgdzqy7mqhbeue

Conjugation of cRGD Peptide to ChlorophyllaBased Photosensitizer (HPPH) Alters Its Pharmacokinetics with Enhanced Tumor-Imaging and Photosensitizing (PDT) Efficacy

Avinash Srivatsan, Manivannan Ethirajan, Suresh K. Pandey, Shipra Dubey, Xiang Zheng, Ting-Hsiu Liu, Masayuki Shibata, Joseph Missert, Janet Morgan, Ravindra K. Pandey
2011 Molecular Pharmaceutics  
For developing photosensitizers with enhanced PDT efficacy, we here report the synthesis of a series of bifunctional agents in which the 3-(1 0 -hexyloxyethyl)-3-devinylpyropheophorbide a (HPPH), a chlorophyll-based  ...  and enhanced PDT efficacy at 2À4 h postinjection.  ...  The structureÀactivity relationship (SAR) and quantitative structureÀactivity relationship (QSAR) studies in a series of alkyl ether analogues of pyropheophorbides have shown that overall lipophilicity  ... 
doi:10.1021/mp200018y pmid:21702452 pmcid:PMC3148296 fatcat:hadale77qbfkzluvda446j2t4y

The 28th Annual Symposium of The Protein Society: Program & Abstracts

2014 Protein Science  
A correlative (R 2 = 0.82) quantitative structure-activity relationship (QSAR) was generated using a training set of 18 known stable Streptococcal protein G domain β1 (Gβ1) sequences.  ...  The ability to use BLI to quantitate antibody-membrane protein interactions should be broadly applicable to the study of other membrane proteins of interest.  ...  This observation could be consistent with the differences in activity of the first, regarding to the latter.  ... 
doi:10.1002/pro.2504 pmid:25043257 pmcid:PMC4116645 fatcat:yjhug3aif5futn3icovvrkgebm

Fortieth Annual Meeting February 17-21, 1996 Baltimore Convention Center Baltimore, Maryland. Wednesday Symposia and Posters, Part III

1996 Biophysical Journal  
We tested this hypothesis by measuring the stead2ystate isometric force (P) and the rate of force development (k )in Ca Ca activated, skinned fibers from rabbit psoas.  ...  The RLCs were phosphorylated in skinned skeletal muscle fibers with Ca2+-calmodulin activated myosin light chain kinase (MLCK).  ...  The interactions of ryanodine with the skeletal and cardiac RyR isoforms have been modeled by using comparative molecular field analysis (CoMFA), a three-dimensional QSAR technique.  ... 
doi:10.1016/s0006-3495(96)79672-8 fatcat:ohs2vrzsxvbppaarefqlgaya5u

Literature review and appraisal on alternative neurotoxicity testing methods

Stefan Masjosthusmann, Marta Barenys, Mohamed El‐Gamal, Lieve Geerts, Laura Gerosa, Adriana Gorreja, Britta Kühne, Natalia Marchetti, Julia Tigges, Barbara Viviani, Hilda Witters, Ellen Fritsche
2018 EFSA Supporting Publications  
The main endpoint category was inhibition of cholinergic transmission, with specific endpoints for AChE activity and motor activity, the latter confirming the added value of a whole organism approach among  ...  The review on in silico methods, resulted into 54 QSARs publications, relevant for NT, of which 39 on blood brain barrier (BBB) permeation.  ...  The columns of the DCS sheet are structured according to the 5 OECD principles for Quantitative-Structure-Activity relationship (QSAR) models for regulatory use (OECD guidance No 69 on QSAR validation)  ... 
doi:10.2903/sp.efsa.2018.en-1410 fatcat:tzg4m4tr4vhmhfxlnhqyytnzyi

Deutsche Gesellschaft für Experimentelle und Klinische Pharmakologie und Toxikologie e.V

2013 Naunyn-Schmiedeberg's Archives of Pharmacology  
Aim of the present study was therefore to investigate a possible relationship between IL-6 and the HA-matrix remodeling post MI.  ...  The observation that the disruption of these interactions generates constitutively activated mutants and that this ionic lock cannot be observed in the crystal structure of an active form of rhodopsin  ... 
doi:10.1007/s00210-013-0832-9 pmid:23334796 fatcat:vp56yyyimzfgdgrczauhpodxou

Weitere Duftstoffallergene

Wolfgang Uter
2018 Allergo Journal  
. • Quantitative structure activity relationship (QSAR) models should be further developed, combining, as appropriate, information from in silico, in chemico and in vitro methods as possible.  ...  penetration enhancers (for example isopropyl myristate), etc.  ... 
doi:10.1007/s15007-018-1577-z fatcat:syqq2nqoyvfgxlv75bgsosuqie

Forty-First Annual Meeting March 2-6, 1997 Ernest N. Morial Convention Center New Orleans, Louisiana. Wednesday Symposia and Posters, Part IV

1997 Biophysical Journal  
We recently used infrared spectroscopy in combination with a prteoytic approach to gain information on the structure of the membrane embedded part of the Hl,Kt-ATPase.  ...  Switching between two buffers containing two different ligands allowed us to record ATR Infrared spectra of structural and chemical intermediates relevant of the catalytic cycle of the enzyme.  ...  However, most penetration enhancers have resulted in extensive tissue damage, and it is believed that the mechanism of enhanced transport is via this damage.  ... 
doi:10.1016/s0006-3495(97)78743-5 fatcat:j2mf5gwwijc43lzz7zpueyie4m

Fourth Annual Conference of the American Society for Nanomedicine

Howard E. Gendelman, Lajos P. Balogh, Raj Bawa, Michelle Bradbury, Esther H. Chang, Wah Chiu, Omid Farokhzad, Marianna Foldvari, Gregory Lanza, Kuan Wang
2014 Journal of Neuroimmune Pharmacology  
of the nervous system, will provide a focus for each of the scientific sessions.  ...  Nanoneuromedicine, as defined by the development of small drug formulations for the diagnosis and treatment of degenerative, inflammatory, infectious, vascular, addictive, behavioral and metabolic disorders  ...  This facilitates the specific traversal of anionic cancer cell membranes and enhances the delivery of a variety of nucleic acid structures that control cellular functions.  ... 
doi:10.1007/s11481-014-9526-4 pmid:24550132 fatcat:hvn7xnfaqjgxnbmo2ifvllnbze

3rd International Conference on Academic and Industrial Innovations: Transitions in Pharmaceutical, Medical and Biosciences (22-23 Oct 2018)

2018 Asian Journal of Pharmaceutical and Clinical Research  
The structures of these compounds have been established by spectroscopic methods.  ...  The results indicated moderate cytotoxic activity on Human Lung Cancer Cell Line A-549 at concentration of 80 µg/ml.  ...  A STUDY ON MOMORDICA CHARANTIA: STRUCTURE ACTIVITY RELATIONSHIP AND PHYTOCONSTITUENTS 162 160. A STUDY ON NON CATHETER RELATED PULMONARY INFECTIONS IN DIALYSIS PATIENTS 163 161.  ... 
doi:10.22159/ajpcr.2018.v11i11.30607 fatcat:glxy4yt575eytgg4qjxbujdbyi

Index [chapter]

2016 Encyclopedia of Cell Biology  
see quantitative structure activity relationships (QSAR) QTL analysis see quantitative trait linkage analysis (QTL analysis) quadratic programming 4:212T quadrupole iontraptime-of-flight (QIT-TOF) 1:155  ...  1:293-294 pyruvate dehydrogenase kinases (PDKs) 1:296, 3:336, 3:814 Q quantitative structure activity relationships (QSAR) 1:138 quantitative trait linkage analysis (QTL analysis) 3:734 quaternary  ...  3:357-358 nuclear factor kappa-light-chain-enhancer of activated B cells (NF-KB) activation dynamics 3:667 nuclear factor of activated T cells (NFAT) 3:6, 3:167, 3:355-356, 3:573, 4 :105-106 domain structure  ... 
doi:10.1016/b978-0-12-394447-4.09001-5 fatcat:p5gwgrhzjjgyziy6x6cxvcfo6u
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