Theoretical and experimental cocrystal screening of temozolomide with a series of phenolic acids,promising cocrystal coformers

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外文摘要：The virtual cocrystal screening approach based on molecular electrostatic potential surface(MEPS)maps is a fast and feasible computational method to estimate the probability of cocrystal formation by cal-culating the difference in the interaction site pairing energies of monomers and that of their assemblies prior to experimental screening.In this paper,we report 12 cocrystal forms of temozolomide with mono-,di-,and trihydroxy benzoic acids,namely,3-hydroxy-,2,4-dihydroxy-,2,5-dihydroxy-,2,6-dihydroxy-,3,4-dihydroxy-,and 3,4,5-trihydroxy-benzoic acids,as well as benzoic acid,as pharmaceutical coformers for the first time.10 single crystals out of the 12 cocrystal forms were obtained and unequivocally deter-mined by single-crystal X-ray diffraction,which clarified spatial arrangements,molecular conformations,and supramolecular synthons.MEPS further gains some insights into the sites of hydrogen bonding inter-actions for exploring combination patterns in these assemblies.Modulated stability of TMZ was success-fully achieved by cocrystallization with these acids.

外文关键词：

VirtualCocrystalTemozolomideSupramolecular synthonPhenolic acidStability

作者：

Hongmei Yu、Baoxi Zhang、Meiju Liu、Cheng Xing、Guorong He、Li Zhang、Ningbo Gong、Yang Lu、Guanhua Du

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作者单位：

Beijing Key Laboratory of Polymorphic Drugs,Institute of Materia Medica,Chinese Academy of Medical Sciences and Peking Union Medical College,Beijing 100050,China

Beijing City Key Laboratory of Drug Target Identification and Drug Screening,Institute of Materia Medica,Chinese Academy of Medical Sciences and Peking Union Medical College,Beijing 100050,China

基金：

北京市自然科学基金Chinese Academy of Medical Sciences(CAMS)Innovation Fund for Medical SciencesChinese Academy of Medical Sciences(CAMS)Innovation Fund for Medical SciencesKey Research and Development Program of Shan Dong ProvinceChinese Pharmacopoeia Commission Drug Standard Promoting Fund

项目编号：

72222612022-I2M-01-0152022-I2M-JB-0102019JZZY0209092022Y01

出版年：

2024

DOI：

10.1016/j.cclet.2023.109032

中国化学快报(英文版)

中国化学会

中国化学快报(英文版)

CSTPCD

影响因子：0.771

ISSN：1001-8417

年,卷(期)：2024.35(5)

参考文献量33