An evaluation of in-silico methods for predicting solute partition in multiphase complex fluids – A case study of octanol/water partition coefficient

Functional component depletion and physical interaction of contaminants with the machining process are thought to be the primary determinants of metalworking fluid useful life. An oil/water partition coefficient and mass balance based model is derived that is capable of accounting for the effect of tramp oil induced extraction of metalworking fluid components. After developing general expressions for the predictive model, the magnitude of extraction for a synthetic metalworking fluid is investigated. The model is then used to predict system concentrations over time in the presence of such metalworking fluid contaminants and is verified via laboratory experimentation and an industrial case study. The partition coefficient/mass balance modeling procedure is further utilized to determine the amounts and frequency required for tankside addition of metalworking fluid components, while accounting for depletion by the tramp oil mechanism.

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Elucidation of Phosphodiesterase-1 Inhibitory Effect of Some Selected Natural Polyphenolics Using In Vitro and In Silico Methods

Current Topics in Medicinal Chemistry ◽

10.2174/1568026616666160824103615 ◽

2016 ◽

Vol 17 (4) ◽

pp. 412-417 ◽

Cited By ~ 9

Author(s):

Abdur Rauf ◽

Ilkay Erdogan Orhan ◽

Abdulselam Ertas ◽

Hamdi Temel ◽

Taibi Ben Hadda ◽

...

Keyword(s):

In Silico ◽

Inhibitory Effect ◽

In Silico Methods

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Prediction of Drug-Drug Interactions Related to Inhibition or Induction of Drug-Metabolizing Enzymes

Current Topics in Medicinal Chemistry ◽

10.2174/1568026619666190123160406 ◽

2019 ◽

Vol 19 (5) ◽

pp. 319-336 ◽

Cited By ~ 8

Author(s):

Alexander V. Dmitriev ◽

Alexey A. Lagunin ◽

Dmitry А. Karasev ◽

Anastasia V. Rudik ◽

Pavel V. Pogodin ◽

...

Keyword(s):

In Silico ◽

Computational Models ◽

Field Analysis ◽

Pharmaceutical Chemistry ◽

Sources Of Information ◽

Metabolizing Enzymes ◽

Physiologically Based Pharmacokinetic ◽

Pharmacophore Models ◽

Drug Metabolising Enzymes ◽

In Silico Methods

Drug-drug interaction (DDI) is the phenomenon of alteration of the pharmacological activity of a drug(s) when another drug(s) is co-administered in cases of so-called polypharmacy. There are three types of DDIs: pharmacokinetic (PK), pharmacodynamic, and pharmaceutical. PK is the most frequent type of DDI, which often appears as a result of the inhibition or induction of drug-metabolising enzymes (DME). In this review, we summarise in silico methods that may be applied for the prediction of the inhibition or induction of DMEs and describe appropriate computational methods for DDI prediction, showing the current situation and perspectives of these approaches in medicinal and pharmaceutical chemistry. We review sources of information on DDI, which can be used in pharmaceutical investigations and medicinal practice and/or for the creation of computational models. The problem of the inaccuracy and redundancy of these data are discussed. We provide information on the state-of-the-art physiologically- based pharmacokinetic modelling (PBPK) approaches and DME-based in silico methods. In the section on ligand-based methods, we describe pharmacophore models, molecular field analysis, quantitative structure-activity relationships (QSAR), and similarity analysis applied to the prediction of DDI related to the inhibition or induction of DME. In conclusion, we discuss the problems of DDI severity assessment, mention factors that influence severity, and highlight the issues, perspectives and practical using of in silico methods.

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QSPR modelling of the octanol/water partition coefficient of organometallic substances by optimal SMILES-based descriptors

Open Chemistry ◽

10.2478/s11532-009-0095-y ◽

2009 ◽

Vol 7 (4) ◽

pp. 846-856 ◽

Cited By ~ 6

Author(s):

Andrey Toropov ◽

Alla Toropova ◽

Emilio Benfenati

Keyword(s):

Partition Coefficient ◽

Organometallic Compounds ◽

Applicability Domain ◽

Training Set ◽

Input Line ◽

Test Set ◽

Water Partition Coefficient ◽

Definition Of

AbstractUsually, QSPR is not used to model organometallic compounds. We have modeled the octanol/water partition coefficient for organometallic compounds of Na, K, Ca, Cu, Fe, Zn, Ni, As, and Hg by optimal descriptors calculated with simplified molecular input line entry system (SMILES) notations. The best model is characterized by the following statistics: n=54, r2=0.9807, s=0.677, F=2636 (training set); n=26, r2=0.9693, s=0.969, F=759 (test set). Empirical criteria for the definition of the applicability domain for these models are discussed.

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