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Novel Dual-Site-Binding neuraminidase inhibitor from Virtual Screening by Pharmacophore and Molecular Dynamics Methods

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Chinese Journal of Chemistry 2012年第8期30卷 1735-1740页

作者：黄坤吴晓文姜正羽孙昊鹏尤启冬 Department of Medicinal Chemistry China Pharmaceutical UniversityNanjingJiangsu 210009China Jiangsu Key Laboratory of Carcinogenesis and Intervention China Pharmaceutical UniversityNanjingJiangsu 210009China State Key Laboratory of Natural Medicines Department of Medicinal ChemistryChina Pharmaceutical UniversityNanjingJiangsu 210009China

neuraminidase is a significant anti-influenza target that plays crucial role in virus replication cycle. The discov- ery of 150-cavity in Group-1 neuraminidase provides us a novel mentality of designing inhibitor which can bind with both conserved site and 150-cavity. In order to discover novel dual-site-binding inhibitors, a 3D chemi- cal-feature-based pharmacophore model was established to cover dual-site in neuraminidase. The dual-site-binding model was consistent in predicting the binding conformation of Group-1 neuraminidase inhibitor and applied for virtual screening of Specs database. Compound 4 （ZINC05790048） that aligned well to the model was selected after multiple filtrations for molecular dynamics simulations, indicating improved binding energy with neuraminidase. It can sever as the lead compound for a novel series of inhibitors.

关键词： neuraminidase inhibitor 150-cavity pharmacophore model virtual screening molecular dynamicssimulations

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Design, Synthesis, and Evaluation of 3-（（4-（t-Butyl）-2-（2- benzylidenehydrazinyl）thiazol-5-yl）methyl）quinolin- 2（1H）-ones as neuraminidase inhibitors

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Chinese Journal of Chemistry 2016年第4期34卷 403-411页

作者： Yilin Fang Mengwu Xiao Aixi Hu Jiao Ye Wenwen Lian Ailin Liu College of Chemistry and Chemical Engineering Hunan University Changsha Hunan 410082 China Institute of Materia Medica Chinese Academy of Medical Sciences & Peking Union Medical College Beifing 100050 China

A series of novel 3-（（4-（t-buty-）-2-（2-benzylidenehydrazinyl）thiazol-5-yl）methyl）quinolin-2（1H）-ones （7a--7z） were designed, synthesized and evaluated for their ability of inhibiting neuraminidase （NA） of influenza H1N1 virus. Some compounds displayed moderate influenza NA inhibitory activity. Compound 71 with the scaffold of 2-（2-（2-methoxybenzylidene）hydrazinyl）thiazole was the best one, exhibiting moderate NA inhibitory activity with ICs0 of 44.66 ~tmol/L. Structure-activity relationship showed that compounds with methoxy or hydroxy groups at the ortho position, fluorine and nitro groups at the meta position and chlorine and bromine groups at the para posi- tion of phenyl ring were more active. Docking study indicated that compound 71 has important interactions with some key residues （including Asp151, Glu119, Arg292, Tyr406, and Asn347） and binds to 430-cavity adjacent to NA active site.

关键词： neuraminidase inhibitor 3-((4-(t-butyl)-2-(2-benzylidenehydrazinyl)thiazol-5-yl)methyl)quinolin-2(1H)-ones 2-(2-hydrazinyl)thiazole scaffold synthesis docking

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A nonsynonymous SNP in human cytosolic sialidase in a small Asian population results in reduced enzyme activity: potential link with severe adverse reactions to oseltamivir

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Cell Research 2007年第4期17卷 357-362页

作者： Chuan-Yun Li~(1,*) Quan Yu~(2,*) Zhi-Qiang Ye~(1,*) Ying Sun~1 Quanyuan He~(1,3) Xiao-Mo Li~1 Wuxue Zhang~1 Jingchu Luo~1 Xiaocheng Gu~1 Xiaofeng Zheng~2 Liping Wei~1 ~1Center for Bioinformatics,~2Department of Biochemistry and Molecular Biology,National Laboratory of Protein Engineering and Plant Genetic Engineering,College of Life Sciences,Peking University,Beijing 100871,China ~3Laboratory of Biochemistry,College of Life Sciences,Hunan Normal University,Changsha 410081,China CenterforBioinformatics DepartmentofBiochemistryandMolecularBiology NationalLaboratoryofProteinEngineeringandPlantGeneticEngineeringCollegeofLifeSciencesPekingUniversityBeijing100871China

The use of oseltamivir,widely stockpiled as one of the drugs for use in a possible avian influenza pandemic,has beenreported to be associated with neuropsychiatric disorders and severe skin reactions,primarily in *** we identi-fied a nonsynonymous SNP(single nucleotide polymorphism)in dbSNP database,R41 Q,near the enzymatic active siteof human cytosolic sialidase,a homologue of virus neuraminidase that is the target of *** SNP occurredin 9.29% of Asian population and none of European and African American *** structural analyses and Kimeasurements using in vitro sialidase assays indicated that this SNP could increase the unintended binding affinity ofhuman sialidase to oseltamivir carboxylate,the active form of oseltamivir,thus reducing sialidase *** addition,this SNP itself results in an enzyme with an intrinsically lower sialidase activity,as shown by its increased Km anddecreased Vmax *** administration of oseltamivir to people with this SNP might further reduce theirsialidase *** note the similarity between the reported neuropsychiatric side effects of oseltamivir and the knownsymptoms of human sialidase-related *** propose that this Asian-enriched sialidase variation caused by theSNP,likely in homozygous form,may be associated with certain severe adverse reactions to oseltamivir.

关键词： Asia SNP neuraminidase inhibitor oseltamivir sialidase bioinformatics

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Laninamivir-induced ischemic enterocolitis:A case report

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World Journal of Clinical Cases 2022年第9期10卷 2864-2870页

作者： Chihiro Suzuki Tsuneaki Kenzaka Department of Internal Medicine Hyogo Prefectural Tamba Medical CenterTanba 669-3495Japan Division of Community Medicine and Career Development Kobe University Graduate School of MedicineKobe 652-0032Japan

BACKGROUND neuraminidase inhibitor-associated acute hemorrhagic colitis is *** report a case of ischemic enterocolitis that was likely caused by *** SUMMARY A 54-year-old female patient with influenza type A was administered 40 mg of laninamivir via inhalation *** the same day,the patient experienced bloody stools and lower abdominal pain.A contrast-enhanced abdominal computed tomography showed edema-like changes from the descending colon to the sigmoid colon,which suggested ischemic *** We treated a patient with ischemic enterocolitis caused by laninamivir,a rare but similar symptom following the administration of oseltamivir.

关键词： Hemorrhagic colitis Ischemic enterocolitis Laninamivir Influenza neuraminidase inhibitor Case report

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In vitro anti-influenza viral activities of stilbenoids

In vitro anti-influenza viral activities of stilbenoids

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中国药理学会第十一次全国学术会议

作者： LIU Ai-lin,WANG Hai-di,YANG Fan,DU Guan-Hua (Institute of Materia Medica,Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100050,China)

Three stilbenoids with high influenza neuraminidase(NA) inhibition were discovered through high throughput screening. In order to primarily study their structure-activity relationship(SAR),eight stilbenoids were examined on the inhibitory effects of NAs which were from three different subtypes of influenza virus strains,and their in vitro anti-viral activities were also assessed using influenza virus induced cytopathic effect(CPE) reduction method,three of them,namely gnetupendin B(1),isorhapontigenin(2) and broresol A(3) displayed significant in vitro anti-influenza viral activities with IC values of 16.23,16.58 and 14.45μmol·L, *** results indicated that 3-OH and 5-OH are essential functionalities to their activities,and hydrophobic groups at C2 and C3’ positions can increase their *** findings will provide important information for new drug design and for the utilization and exploitation of stilbenoids for influenza treatment and prevention.

关键词： neuraminidase inhibitor influenza virus cytopathic effect stilbenoids structure-activity relationship(SAR)

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Multiple Field Three Dimensional Quantitative Structure-Activity Relationship（MF-3D-QSAR）

Multiple Field Three Dimensional Quantitative Structure-Acti...

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第九届全国计算（机）化学学术会议

作者： Qi-Shi Du~(1,2*) Ri-Bo Huang~1 Yu-Tuo Wei~1 Li-Qin Du~1 Kuo-Chen Chou~(2,*) 1 Guangxi University,Guangxi Key Laboratory of Subtropical Bioresource Conservation and Utilization,Nanning,Guangxi,530004,China 2 Gordon Life Science Institute,San Diego,California 92130,USA.

＜正＞A new drug design method,the multiple field three dimensional quantitative structure-activity relationship（MF-3D-OSAR）,is *** is a combination and development of classical 2D-OSAR and traditional *** addition to the electrostatic and van der Waals potentials,more potential fields（such as lipophilic potential,hydrogen bonding potential,and non thermodynamic factors）are integrated in the ***,a principal component analysis（PCA）and iterative double least square（IDLS）technique is developed for predicting the bioactivity of query drug *** an example,the MF-3D-QSAR is applied to the design of neuraminidase inhibitor and to prove its predictive power,and some useful findings are obtained for developing drugs against influenza ***-3D-QSAR model and PCA-IDLS technique is a main contribution to the QSAR *** has been applied to the CoMFA,CoMSIA,2D-OSAR, peptide and protein predictions successfully.

关键词： 3D-QSAR Potential fields Drug design neuraminidase inhibitor H5N1 influenza

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