Energetics of high temperature degradation of fentanyl into primary and secondary products
文献情報
Bharat Poudel, Haley L. Monteith, Jason P. Sammon, Joshua J. Whiting, Matthew W. Moorman, Juan M. Vanegas, Susan B. Rempe
Fentanyl is a synthetic opioid used for managing chronic pain. Due to its higher potency (50–100×) than morphine, fentanyl is also an abused drug. A sensor that could detect illicit fentanyl by identifying its thermally degraded fragments would be helpful to law enforcement. While experimental studies have probed the thermal degradation of fentanyl, little theoretical work has been done to understand the mechanism. Here, we studied the thermal degradation pathways of fentanyl using extensive ab initio molecular dynamics simulations combined with enhanced sampling via multiple-walker metadynamics. We calculated the free energy profile for each bond suggested earlier as a potential degradation point to map the thermodynamic driving forces. We also estimated the forward attempt rate of each bond degradation reaction to gain information about degradation kinetics.
関連文献
Combinatorial parallel synthesis and automated screening of a novel class of liquid crystalline materials
Oliver Deeg, Peer Kirsch, Detlef Pauluth, Peter Bäuerle
DOI: 10.1039/B207630F
First synthesis and characterization of isolable thioselenenic acid, triptycene-9-thioselenenic acid
Akihiko Ishii, Takeshi Takahashi, Akira Tawata, Aki Furukawa, Hideaki Oshida, Juzo Nakayama
DOI: 10.1039/B207810D
An efficient localized catalytic hairpin assembly-based DNA nanomachine for miRNA-21 imaging in living cells
Juan Wu, Yonghui Tian, Lu He, Jing Zhang, Zhijun Huang, Zewei Luo, Yixiang Duan
DOI: 10.1039/D1AN00001B
Multi-dimensional LC-MS: the next generation characterization of antibody-based therapeutics by unified online bottom-up, middle-up and intact approaches
Julien Camperi, Alexandre Goyon, Kelly Zhang, Cinzia Stella
DOI: 10.1039/D0AN01963A
Absolute configuration assignment and enantiopurity determination of chiral alkaloids and coumarins derived from O- and C-prenyl epoxides
Derek R. Boyd, Narain D. Sharma, Pui L. Loke, John F. Malone, W. Colin McRoberts
DOI: 10.1039/B208978E
Synthesis of low polydispersity, controlled-structure sugar methacrylate polymers under mild conditions without protecting group chemistry
Ravin Narain, Steven P. Armes
DOI: 10.1039/B208654A
The Boolean logic tree of molecular self-assembly system based on cobalt oxyhydroxide nanoflakes for three-state logic computation, sensing and imaging of pyrophosphate in living cells and in vivo
Xin Xing Zhang, Qiu Yan Zhu, Jiao Yang Lu, Fu Rui Zhang, Wei Tao Huang, Xue Zhi Ding, Li Qiu Xia
DOI: 10.1039/C8AN01565A
Nucleophilic substitution of alkylchlorodihydro[60]fullerenes: thermodynamic stabilities of alkylated C60cation intermediates
Toshikazu Kitagawa, Yangsoo Lee, Masaaki Hanamura, Harumi Sakamoto, Hirofumi Konno, Ken’ichi Takeuchi, Koichi Komatsu
DOI: 10.1039/B210126B
Vinyl-λ3-iodanes act as efficient sulfur atom acceptors: vinylic SN2-based strategy for conversion of tertiary thioamides to amides
Masahito Ochiai, Shinji Yamamoto
DOI: 10.1039/B209097J
こちらもおすすめ
6-苄基-6,7-二氢-5H-吡咯并3,4-b吡啶とは何ですか?
6-苄基-6,7-二氢-5H-吡咯并3,4-b吡啶は、CAS番号109966-30-5の化合物です。これは、6-ベンジル基を持つ6,7-二氢-5H-吡咯並みの化...
半硫酸奎宁单水水合物はどのように保存すればよいですか?
半硫酸奎宁单水水合物は、乾燥した涼しい場所に保管し、直射日光や湿気を避ける必要があります。保存温度は常温(15〜25℃)が適切で、湿度は40%以下を維持すること...
D-核糖-5-リン酸二ナトリウムとは何ですか?
D-核糖-5-リン酸二ナトリウムは、CAS番号18265-46-8を有する化合物で、D-核糖の5位付加部位にリン酸基が結合した化合物です。この化合物は、水溶性で...
3-乙酰基-4-羟基喹啉-2(1H)-酮はどのように合成されますか?
3-乙酰基-4-羟基喹啉-2(1H)-酮は、ハイドロキノンと酢酸アセトイルアミドのアミド化反応により合成されます。この反応は塩基触媒を用いて行われ、選択性は良好...
5-溴-4-甲基-1H-吲唑とは何ですか?
5-溴-4-甲基-1H-吲唑は、CAS番号1082041-34-6の化学物質で、化学式はC10H9BrNです。この化合物は淡黄色の結晶性粉末で、吸湿性があります...
3-(4メトキシフェニル)オキテナン-3カーボイル酸の代替品はありますか?
3-(4メトキシフェニル)オキテナン-3カーボイル酸の代替品は、その用途により異なりますが、例えば4-(メトキシフェニル)オキテナン-3カーボイル酸や、他のオキ...
3-イリドオキシピロロ[2,3-b]ピリジン-5-カルボキシlic酸は安全ですか?
3-イリドオキシピロロ[2,3-b]ピリジン-5-カルボキシlic酸は危険な化合物ではありませんが、適切な手袋や保護眼鏡の使用を推奨します。誤って摂取または接触...
3-氟-4- iodobenolを取り扱う際の実験室安全事項は何ですか?
3-氟-4- iodobenolは可燃性を有し、強力な反応性を持つため、取り扱いには注意が必要です。PPE(個人保護具)の着用、ドラフトチャンバーの使用、漏洩時...
掲載誌
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.













![[1-(5-Methyl-2-pyridinyl)-1H-pyrazol-4-yl]methanol structure [1-(5-Methyl-2-pyridinyl)-1H-pyrazol-4-yl]methanol structure](https://static.chemtradehub.com/structs/143/1439822-99-7-6cc9.webp)
![5-Bromo-3-isopropyl-1H-pyrrolo[2,3-b]pyridine structure 5-Bromo-3-isopropyl-1H-pyrrolo[2,3-b]pyridine structure](https://static.chemtradehub.com/structs/125/1256819-54-1-8620.webp)