Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation

We present a general framework to predict the excess solubility of small molecular solids (such as pharmaceutical solids) in binary solvents via molecular simulation free energy calculations at infinite dilution with conventional molecular models. The present study used molecular dynamics with the G...
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Autor*in:	Paluch, Andrew S [verfasserIn] Parameswaran, Sreeja Liu, Shuai Kolavennu, Anasuya Mobley, David L

Format:	Artikel
Sprache:	Englisch

Erschienen:	2015

Schlagwörter:	Pharmaceutical Preparations - chemistry Benzocaine - chemistry Phenacetin - chemistry Solvents - chemistry Caffeine - chemistry Water - chemistry Acetaminophen - chemistry Acetanilides - chemistry Ethanol - chemistry

Übergeordnetes Werk:	Enthalten in: The journal of chemical physics - Melville, NY : AIP, 1933, 142(2015), 4
Übergeordnetes Werk:	volume:142 ; year:2015 ; number:4

Links:	Volltext Link aufrufen

DOI / URN:	10.1063/1.4906491

Katalog-ID:	OLC1965728545

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520			\|a We present a general framework to predict the excess solubility of small molecular solids (such as pharmaceutical solids) in binary solvents via molecular simulation free energy calculations at infinite dilution with conventional molecular models. The present study used molecular dynamics with the General AMBER Force Field to predict the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol solvents. The simulations are able to predict the existence of solubility enhancement and the results are in good agreement with available experimental data. The accuracy of the predictions in addition to the generality of the method suggests that molecular simulations may be a valuable design tool for solvent selection in drug development processes.
650		4	\|a Pharmaceutical Preparations - chemistry
650		4	\|a Benzocaine - chemistry
650		4	\|a Phenacetin - chemistry
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650		4	\|a Water - chemistry
650		4	\|a Acetaminophen - chemistry
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650		4	\|a Ethanol - chemistry
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700	1		\|a Mobley, David L \|4 oth
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author	Paluch, Andrew S
spellingShingle	Paluch, Andrew S ddc 540 misc Pharmaceutical Preparations - chemistry misc Benzocaine - chemistry misc Phenacetin - chemistry misc Solvents - chemistry misc Caffeine - chemistry misc Water - chemistry misc Acetaminophen - chemistry misc Acetanilides - chemistry misc Ethanol - chemistry Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation
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topic_title	540 530 DNB Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation Pharmaceutical Preparations - chemistry Benzocaine - chemistry Phenacetin - chemistry Solvents - chemistry Caffeine - chemistry Water - chemistry Acetaminophen - chemistry Acetanilides - chemistry Ethanol - chemistry
topic	ddc 540 misc Pharmaceutical Preparations - chemistry misc Benzocaine - chemistry misc Phenacetin - chemistry misc Solvents - chemistry misc Caffeine - chemistry misc Water - chemistry misc Acetaminophen - chemistry misc Acetanilides - chemistry misc Ethanol - chemistry
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title	Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation
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author_browse	Paluch, Andrew S
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author-letter	Paluch, Andrew S
doi_str_mv	10.1063/1.4906491
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title_sort	predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation
title_auth	Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation
abstract	We present a general framework to predict the excess solubility of small molecular solids (such as pharmaceutical solids) in binary solvents via molecular simulation free energy calculations at infinite dilution with conventional molecular models. The present study used molecular dynamics with the General AMBER Force Field to predict the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol solvents. The simulations are able to predict the existence of solubility enhancement and the results are in good agreement with available experimental data. The accuracy of the predictions in addition to the generality of the method suggests that molecular simulations may be a valuable design tool for solvent selection in drug development processes.
abstractGer	We present a general framework to predict the excess solubility of small molecular solids (such as pharmaceutical solids) in binary solvents via molecular simulation free energy calculations at infinite dilution with conventional molecular models. The present study used molecular dynamics with the General AMBER Force Field to predict the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol solvents. The simulations are able to predict the existence of solubility enhancement and the results are in good agreement with available experimental data. The accuracy of the predictions in addition to the generality of the method suggests that molecular simulations may be a valuable design tool for solvent selection in drug development processes.
abstract_unstemmed	We present a general framework to predict the excess solubility of small molecular solids (such as pharmaceutical solids) in binary solvents via molecular simulation free energy calculations at infinite dilution with conventional molecular models. The present study used molecular dynamics with the General AMBER Force Field to predict the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol solvents. The simulations are able to predict the existence of solubility enhancement and the results are in good agreement with available experimental data. The accuracy of the predictions in addition to the generality of the method suggests that molecular simulations may be a valuable design tool for solvent selection in drug development processes.
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container_issue	4
title_short	Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation
url	http://dx.doi.org/10.1063/1.4906491 http://www.ncbi.nlm.nih.gov/pubmed/25637996
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author2	Parameswaran, Sreeja Liu, Shuai Kolavennu, Anasuya Mobley, David L
author2Str	Parameswaran, Sreeja Liu, Shuai Kolavennu, Anasuya Mobley, David L
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doi_str	10.1063/1.4906491
up_date	2024-07-03T18:55:26.775Z
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