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Herbal combinations against COVID-19:A network pharmacology,molecular docking and dynamics study

Journal of Integrative Medicine 2023年第6期21卷 593-604页

作者： Jian-bo Song Li-qin Zhao Hong-ping Wen Yuan-ping Li Department of Pharmacy the Fifth Affiliated Hospital of Shanxi Medical University(Shanxi Provincial People’s Hospital)Taiyuan 030012Shanxi ProvinceChina Department of Infectious Disease the First Affiliated Hospital of Shanxi Medical UniversityTaiyuan 030012Shanxi ProvinceChina

Objective:The aim of this study is to identify molecules from traditional Chinese medicine(TCM)with potential activity against severe acute respiratory syndrome coronavirus 2(SARS-CoV-2)and its variants.Methods:We applied the Apriori algorithm to identify important combinations of herbs in the TCM prescriptions for the treatment of coronavirus disease 2019(COVID-19).Then,we explored the active components and core targets using network pharmacology.In addition,the molecular docking approach was performed to investigate the interaction of these components with the main structural and nonstructural proteins,as well as the mutants.Furthermore,their stability in the binding pockets was further evaluated with the molecular dynamics approach.Results:A combination of Amygdalus Communis Vas.,Ephedra Herba and Scutellaria baicalensis Georgi was selected as the important herbal combination,and 11 main components and 20 core targets against COVID-19 were obtained.These components,including luteolin,naringenin,stigmasterol,baicalein,and so on,were the potentially active compounds against COVID-19.The binding affinity of these compounds with the potential targets was as high as the positive controls.Among them,baicalein could interfere with multiple targets simultaneously,and it also interfered with the interaction between spike protein and angiotensin-converting enzyme 2 receptor.Additionally,almost all the systems reached stability during dynamics simulation.Conclusion:The combination of A.communis,Ephedra Herba and S.baicalensis was the most important herbal combination for the treatment of COVID-19.Baicalein may be a potential candidate against SARS-CoV-2 and its variants.

关键词： Herbal medicine Molecular docking Baicalein Severe acute respiratory syndrome coronavirus 2 coronavirus disease 2019

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Temporal and Spatial Distribution of SARS-CoV-2 Aerosols in a Large-Scale Fangcang Shelter Hospital in Shanghai,China

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Engineering 2023年第9期28卷 222-233页

作者： Jiafu Jiang Zhe Yin Jing Li Leili Jia Rulin He Wenhui Yang Jihu Yang Hang Fan Sen Zhang Yunfei Wang Zengming Zhao Haoran Peng Lizhong Li Yi Yang Shi-Yong Fan Rong Xiang Jianshu Guo Jinjin Wang Juanning Wei Fengling Zhou Ding Liu Ping Zhao Yujun Cui Yunxi Liu Dongsheng Zhou Gang Dong Beijing Institute of Microbiology and Epidemiology Academy of Military Medical SciencesBeijing 100071China Chinese People’s Liberation Army Center for Disease Control and Prevention Beijing 100071China Department of Disease Prevention and Control the First Medical Center of Chinese PLA General HospitalBeijing 100853China The 902 Hospital of People’s Liberation Army Joint Logistics Support Force Bengbu 233015China General Hospital of Eastern Theater Command People’s Liberation ArmyNanjing 210002China Fourth Military Medical University Xijing HospitalXi’an 710032China General Hospital of Central Theater Command of Chinese People’s Liberation Army Wuhan 430070China Third Military Medical University Southwest HospitalChongqing 400038China Department of Microbiology Faculty of Naval MedicineNaval Medical UniversityShanghai 200433China Academy of Military Medical Sciences Institute of Pharmacology and Toxicology Beijing 100039China

The coronavirus disease 2019(COVID-19)pandemic caused by frequently mutating severe acute respiratory syndrome coronavirus 2(SARS-CoV-2)has had a worldwide impact.However,detailed data on the potential aerosol transmission of SARS-CoV-2 in real-world and controlled laboratory settings remain sparse.During the COVID-19 pandemic in Shanghai,China in 2022,samples were collected in a Fangcang shelter hospital,a large-scale temporary hospital rapidly built by converting the existing National Exhibition and Convention Center(Shanghai)into a health care facility.Aerosol samples at different sites and intervals around patients and in public areas,surface samples,and pharyngeal swab samples from corresponding patients were included.Samples were tested for SARS-CoV-2 using real-time quantitative polymerase chain reaction(RT-qPCR)assays,followed by sequencing if the cycle threshold(Ct)value was2 in aerosol samples was high in contaminated zones(37.5%,104/277),especially around the bed(41.2%,68/165)and near ventilation inlets(45.2%,14/31).The prevalence of SARS-CoV-2 around the bed,public areas,and air inlets of exhaust vents fluctuated and was closely related to the positivity rate among patients at corresponding sampling sites.Some surface samples of different personal protective equipment from medical staff had high positivity rates.Sixty sequences of joined ORF1ab and spike genes obtained from sixty samples represented two main clusters of Omicron SARS-CoV-2.There was consistency in virus sequences from the same patient and their environment,and the detected virus sequences matched those of virus strains in circulation during the collection periods,which indicated a high likelihood of cross-contamination in the Fangcang shelter hospital.In summary,the results provide a quantitative and real landscape of the aerosol transmission of SARS-CoV-2 and a patient-centered view of contamination in large and enclosed spaces and offer a useful guide for taking targeted measures to avoid nosocomi

关键词： coronavirus disease 2019 Severe acute respiratory syndrome coronavirus 2 Aerosols Fangcang shelter hospital China

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Correlation between bioactive lipids and novel coronavirus:constructive role of biolipids in curbing infectivity by enveloped viruses,centralizing on EPA and DHA

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Systems Microbiology and Biomanufacturing 2021年第2期1卷 186-192页

作者： Himani Aryan Abhishek Saxena Archana Tiwari Diatoms Research Laboratory Amity Institute of BiotechnologyAmity UniversityNoidaUttar Pradesh 201301India

Severe acute respiratory syndrome coronavirus 2(SARS-CoV-2)belongs to the family coronaviridae.It is spherical and possesses proteins called spikes,which can clamp onto the human cells.Once in close interaction with the human cells,these viruses undergo structural change and can fuse with the cell membrane.The virus enters the host and starts the process of translation and transcription in the cells and uncoated genome,respectively.Due to the rapid transmittable nature of the virus,extant actions should be taken.The fatty acids administrated orally,or intravenously,could help us gear things up in providing resistance and preventing infection.Hence,the multiplication of the virus could be hindered by arachidonic acid,eicosapentaenoic acid(EPA),and docosahexaenoic acid(DHA).In that context,the current review highlights the role of these unsaturated fatty acids and their derivatives such as lipoxins and resolvins in the inactivation of the enveloped coro-navirus disease 2019(COVID-19).

关键词： coronavirus 2 Severe acute respiratory syndrome coronavirus Middle East respiratory syndrome Biolipids Angiotensin-converting enzyme 2 receptor Docosahexaenoic acid Eicosapentaenoic acid

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