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medicinal chemistry strategies towards the development of non-covalent SARS-CoV-2 Mpro inhibitors

Acta Pharmaceutica Sinica B 2024年第1期14卷 87-109页

作者： Letian Song Shenghua Gao Bing Ye Mianling Yang Yusen Cheng Dongwei Kang Fan Yi Jin-Peng Sun Luis Menéndez-Arias Johan Neyts Xinyong Liu Peng Zhan Department of medicinal chemistry Key Laboratory of Chemical Biology(Ministry of Education)School of Pharmaceutical SciencesCheeloo College of MedicineShandong UniversityJinan 250012China Shenzhen Research Institute of Shandong University Shenzhen 518057China The Key Laboratory of Infection and Immunity of Shandong Province Department of PharmacologySchool of Basic Medical SciencesShandong UniversityJinan 250012China Key Laboratory Experimental Teratology of the Ministry of Education Department of Biochemistry and Molecular BiologySchool of Basic Medical SciencesCheeloo College of MedicineShandong UniversityJinan 250012China Centro de Biologı´a Molecular“Severo Ochoa”(Consejo Superior de Investigaciones Cientı´ficas&Autonomous University of Madrid) Madrid 28049Spain KU Leuven Department of Microbiology and ImmunologyRega Institute for Medical ResearchLaboratory of Virology and ChemotherapyLeuven 3000Belgium

The main protease(M^(pro))of SARS-CoV-2 is an attractive target in anti-COVID-19 therapy for its high conservation and major role in the virus life cycle.The covalent M^(pro)inhibitor nirmatrelvir(in combination with ritonavir,a pharmacokinetic enhancer)and the non-covalent inhibitor ensitrelvir have shown efficacy in clinical trials and have been approved for therapeutic use.Effective antiviral drugs are needed to fight the pandemic,while non-covalent M^(pro)inhibitors could be promising alternatives due to their high selectivity and favorable druggability.Numerous non-covalent M^(pro)inhibitors with desirable properties have been developed based on available crystal structures of M^(pro).In this article,we describe medicinal chemistry strategies applied for the discovery and optimization of non-covalent M^(pro)inhibitors,followed by a general overview and critical analysis of the available information.Prospective viewpoints and insights into current strategies for the development of non-covalent M^(pro)inhibitors are also discussed.

关键词： COVID-19 SARS-CoV-2 Main protease Non-covalent inhibitors medicinal chemistry strategies

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medicinal chemistry strategies towards the development of effective SARS-CoV-2 inhibitors

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Acta Pharmaceutica Sinica B 2022年第2期12卷 581-599页

作者： Shenghua Gao Tianguang Huang Letian Song Shujing Xu Yusen Cheng Srinivasulu Cherukupalli Dongwei Kang Tong Zhao Lin Sun Jian Zhang Peng Zhan Xinyong Liu Department of medicinal chemistry Key Laboratory of Chemical BiologyMinistry of EducationSchool of Pharmaceutical SciencesCheeloo College of MedicineShandong UniversityJi’nan 250012China China-Belgium Collaborative Research Center for Innovative Antiviral Drugs of Shandong Province Ji’nan 250012China

Novel therapies are urgently needed to improve global treatment of SARS-CoV-2 infection.Herein,we briefly provide a concise report on the medicinal chemistry strategies towards the development of effective SARS-CoV-2 ... 详细信息

关键词： SARS-CoV-2 COVID-19 Antiviral drugs Drug design medicinal chemistry strategies

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medicinal chemistry strategies in the discovery and optimization of HBV core protein allosteric modulators(2018-2022 update)

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Chinese Chemical Letters 2023年第11期34卷 20-30页

作者： Xiaoyu Shao Shujing Xu Xufeng Wan Yang Zhou Shuo Wang Shuo Wu Yuhuan Li Xinyong Liu Peng Zhan Department of medicinal chemistry Key Laboratory of Chemical BiologyMinistry of EducationSchool of Pharmaceutical SciencesShandong UniversityJi’nan 250012China CAMS Key Laboratory of Antiviral Drug Research Beijing Key Laboratory of Antimicrobial AgentsNHC Key Laboratory of Biotechnology of AntibioticsInstitute of Medicinal BiotechnologyChinese Academy of Medical Sciences and Peking Union Medical CollegeBeijing 100050China

Despite the improving coverage of preventative vaccines,hepatitis B remains a severe global public health problem,with more than 250 million patients living with hepatitis B virus(HBV)infection.Current available therapies,including nucleos(t)ide analogs and peginterferon,can control HBV replication but fail to eliminate covalently closed circular DNA(cccDNA)and achieve a cure.The HBV core protein(Cp)is a well-conserved structural protein,self-assembling to form the viral capsid.It involves in or modulates almost every stage of the HBV lifecycle,which makes it an attractive target for the development of new anti-HBV therapies.HBV core protein allosteric modulators(CpAMs)have become a hotspot in recent years.Herein,we provide a concise report focusing on the various medicinal chemistry strategies involved in the latest research(2018-2022)of HBV CpAMs,including high throughput screening(HTS),virtual screening(VS),drug repositioning,natural products,substitution decorating approach,scaffold hopping,molecular hybridization,prodrug strategy and conformational constraint strategy,to provide guidance for further development of new and effective anti-HBV drugs.

关键词： HBV Capsid CpAMs medicinal chemistry strategies Drug design

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