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2019中国化学会第十五届全国计算（机）化学学术会议

作者： Jie Dong Zhuyifan Ye Dongsheng Cao Defang Ouyang University of Macau

Currently, machine learning techniques become very popular in the pharmaceutical modeling analysis. In the formulation development they have been used to optimize the formulation compositions and manufacture process parameters to acquire optimal formulations with satisfactory physicochemical and biological properties. [1, 2] Now, a big problem to face is that how to characterize the formulation by using molecular descriptors more reasonably so that a robust model could be established, because the formulation is always formed by more than two components including drugs and excipients. In some cases, the excipients even could be a mixture. In this study, we use the commonly used small molecular descriptors to represent drugs and the combination of physicochemical descriptors with functional parameters of excipients to characterize excipients. We set up new standards of these combinations according to different excipients. When building models, we utilized different transformation strategies to construct drug-excipient pairwise descriptors. We finally tested about 1200 small molecular descriptors and about 30 functional parameters combined with 6 kinds of drug-excipient interactions strategies on 6 specific in-house datasets. [3, 4] These datasets are of solubilizing techniques including cyclodextrin inclusion, liposome, solid dispersion, self-emulsifying drug delivery system, phospholipid complex and nano suspension. We expect that this study will develop a set of criteria for functional parameter descriptors and physicochemical property descriptors for each type of excipients. What’s more, we hope that this study will tell us which combinations of descriptors are suitable for characterizing the drug-excipient pairwise samples according to different formulations.

关键词： Molecular descriptor Machine learning drug formulation

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Self-assembly of CXCR4 antagonist peptide-docetaxel conjugates for breast tumor multi-organ metastasis inhibition

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Acta Pharmaceutica Sinica B 2023年第9期13卷 3849-3861页

作者： Chen Li Jiayan Lang Yazhou Wang Zhaoxia Cheng Mali Zu Fenfen Li Jingyi Sun Yating Deng Tianjiao Ji Guangjun Nie Ying Zhao CAS Key Laboratory for Biomedical Effects of Nanomaterials&Nanosafety CAS Center of Excellence in NanoscienceNational Center for Nanoscience and TechnologyBeijing 100190China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijing 100049China Pancreas Centre the First Affiliated Hospital of Nanjing Medical UniversityNanjing 210029China Green Catalysis Center and College of ChemistryZhengzhou UniversityZhengzhou 450001China School of Basic Medical Sciences Zhengzhou UniversityZhengzhou 450001China

As a representative chemotherapeutic drug,docetaxel(DTX)has been used for breast cancer treatment for ***,the poor solubility of DTX limits its efficacy,and the DTX based therapy increases the metastasis risk due to the upregulation of C-X-C chemokine receptor type 4(CXCR4)expression during the ***,we conjugated CXCR4 antagonist peptide(CTCE)with DTX(termed CTCE-DTX)as an anti-metastasis agent to treat breast ***-DTX could selfassemble to nanoparticles,targeting CXCR4-upregulated metastatic tumor cells and enhancing the DTX ***,the CTCE-DTX NPs achieved promising efficacy on inhibiting both bonespecific metastasis and lung metastasis of triple-negative breast *** work provided a rational strategy on designing peptide-drug conjugates with synergistic anti-tumor efficacy.

关键词： Triple-negative breast cancer CXCR4 Docetaxel drug delivery Peptide-drug conjugates Tumor metastasis drug formulation

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Solid-state NMR in the field of drug delivery:State of the art and new perspectives

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Magnetic Resonance Letters 2021年第1期1卷 28-70页

作者： Alessandro Marchetti Jinglin Yin Yongchao Su Xueqian Kong Department of Rehabilitation Sir Run Run Shaw HospitalSchool of Medicine&Department of ChemistryZhejiang UniversityHangzhou310027China Division of Molecular Pharmaceutics and drug Delivery College of PharmacyThe University of Texas at AustinAustinTX78712USA

In the last decades,a variety of nuclear magnetic resonance(NMR)techniques have been applied with success in the field of advanced functional materials,including the important area of drug *** such field,solid-state NMR(SSNMR)is an irreplaceable tool in the arsenal of characterization techniques,offering unique and comprehensive perspectives for the description of chemical structure,spatial connectivity and interfacial phenomena of solid dosage *** review focuses on the widespread applications of SSNMR in drug delivery field,an overview of selected case studies is provided,together with possible developments.

关键词： Solid-state NMR drug delivery drug-polymer interaction Pharmaceutics drug formulation

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Protection of the liver against CCl_4-induced injury by intramuscular electrotransfer of a kallistatin-encoding plasmid

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World Journal of Gastroenterology 2011年第1期17卷 111-117页

作者： Yong Diao Xiao-Feng Zhao Jun-Sheng Lin Qi-Zhao Wang Rui-An Xu Institute of Molecular Medicine Huaqiao University Quanzhou362021 Fujian Province China Centre for Reproduction and Genomics AgResearch Invermay Mosgiel 9053 New Zealand

AIM:To investigate the effect of transgenic expression of kallistatin(Kal) on carbon tetrachloride(CCl 4)induced liver injury by intramuscular(im) electrotransfer of a Kal-encoding plasmid formulated with poly-Lglutamate(PLG).METHODS:The pKal plasmid encoding Kal gene was formulated with PLG and electrotransferred into mice skeletal muscle before the administration of CCl *** expression level of Kal was *** serum biomarker levels of alanine aminotransferase(ALT),aspartate aminotransferase(AST),malonyldialdehyde(MDA),and tumor necrosis factor(TNF)-α were *** extent of CCl 4-induced liver injury was analyzed ***:The transgene of Kal was sufficiently expressed after an im injection of plasmid formulated with PLG followed by *** the Kal gene-transferred mice,protection against CCl 4-induced liver injury was reflected by significantly decreased serum ALT,AST,MDA and TNF-α levels compared to those in control mice(P < 0.01 to 0.05 in a dose-dependent manner).Histological observations also revealed that hepatocyte necrosis,hemorrhage,vacuolar change and hydropic degeneration were apparent in mice after CCl 4 *** contrast,the damage was markedly attenuated in the Kal gene-transferred *** expression of hepatic fibrogenesis marker transforming growth factor-β1 was also reduced in the pKal transferred ***:Intramuscular electrotransfer of plasmid pKal which was formulated with PLG significantly alleviated the CCl 4-induced oxidative stress and inflammatory response,and reduced the liver damage in a mouse model.

关键词： Kallistatin Gene delivery systems Electroporation drug formulation Liver injury

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