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| 1 | In Silico Screening of Natural Products as Potential Inhibitors of SARS-CoV-2 Using Molecular Docking Simulation显示文摘Objective:To explore potential natural products against severe acute respiratory syndrome coronavirus(SARS-CoV-2)via the study of structural and non-structural proteins of human coronaviruses.Methods:In this study,we performed an in-silico survey of 25 potential natural compounds acting against SARS-CoV-2.Molecular docking studies were carried out using compounds against 3-chymotrypsin-like protease(3 CL^(PHO)),papain-like protease(PL^(PRO)),RNA-dependent RNA polymerase(RdRp),non-structural protein(nsp),human angiotensin converting enzyme 2 receptor(hACE2 R),sapike glycoprotein(S protein),abelson murine leukemia viral oncogene homolog 1(ABL1),calcineurin-nuclear factor of activated T-cells(NFAT)and transmembrane protease serine 2.Results:Among the screened compounds,amentoflavone showed the best binding affinity with the 3 CL^(PRO),RdRp,nsp13,nsp15,hACE2 R,ABL1 and calcineurin-NFAT;berbamine with hACE2 R and ABL1;cepharanthine with nsp10,nsp14,nsp16,S protein and ABL1;glucogallin with nsp15;and papyriflavonol A with PL^(PRO)protein.Other good interacting compounds were juglanin,betulinic acid,betulonic acid,broussooflavan A,tomentin A,B and E,7-methoxycryptopleurine,aloe emodin,quercetin,tanshinone I,tylophorine and furruginol,which also showed excellent binding affinity towards a number of target proteins.Most of these compounds showed better binding affinities towards the target proteins than the standard drugs used in this study.Conclusion:Natural products or their derivatives may be one of the potential targets to fight against SARS-CoV-2. | Rajib Hossain Chandan Sarkar Shardar Mohammad Hafiz Hassan Rasel Ahmed Khan Mohammad Arman Pranta Ray Muhammad Torequl Islam Sevgi Durna Dastan Javad Sharifi-Rad Zainab M. Almarhoon Miquel Martorell William N. Setzer Daniela Calina | 2022 | Chinese Journal of Integrative Medicine2022，28，3： | 2 |
| 2 | miRNAs,cancer,and stem cell division显示文摘 | CROCE C M CALINA G A | 2005 | Cell2005，122，1： | 1 |
| 3 | Bath Ankylosing SpondylitisFunctional Index显示文摘 | CalinA Jones SD Garrett SL | 1995 | Br J Rheumatol1995，34，8： | 1 |
| 4 | Theoretical mechanisms and kinetics for the reaction of dimethyl sulfide and ozone in water vapor显示文摘 | Angela S Calina C Tao F M | 2005 | Journal of Theoretical and Computational Chemistry2005，4，： | 1 |
| 5 | The formation of γ-TiAl from Ti/Al multilayers with different periods 显示文摘 | Ramos A S Calinas R Vieira M T | 2006 | Surf Coat Techn2006，200，： | 1 |
| 6 | Propulsion Trades for Space Science Missions 显示文摘 | Robert Gershman Calina Seybold | 1999 | Acta Astronautica1999，45，49： | 1 |
| 7 | Visual acuity after penetrating keratoplasty for pseudophakic and aphakic bullous keratopathy显示文摘 | Pattick S Calina K Marie-jose T | 2003 | J Cataract and Refract Surg2003，29，2： | 1 |
| 8 | The present and future disease burden of hepatitis C virus(HCV) infection with today' s treatment paradigm显示文摘 | Razavi H Waked I Calinas F | 2014 | Viral Hepat2014，21，： | 1 |
| 9 | Glass formation and crystallization of Ct47Ti33 Zr11Ni18X1 (X=Fe,Si,Sn,Pb)alloys显示文摘 | Calina M Stoica M Eckert J | 2005 | Mater Sci Eng A2005，392，12： | 1 |
| 10 | Pioglitazone delays proximal tubule dysfunction and improves cerebral vessel endothelial dysfunction in normoalbuminuric people with type 2 diabetes mellitus显示文摘 | Ligia Petrica A. Vlad M. Petrica C.D. Jianu Gh. Gluhovschi Florica Gadalean V. Dumitrascu Calina Ianculescu Catalina Firescu S. Giju Cristina Gluhovschi F. Bob Silvia Velciov Gh. Bozdog Oana Milas Roxana Marian S. Ursoniu | 2011 | Diabetes Research and Clinical Practice2011，，1： | 1 |
| 11 | Thermal transport in semiconductor nanostructures, graphene,and related two-dimensional materials显示文摘We review experimental and theoretical results on thermal transport in semiconductor nanostructures(multilayer thin films, core/shell and segmented nanowires), single-and few-layer graphene, hexagonal boron nitride, molybdenum disulfide, and black phosphorus. Different possibilities of phonon engineering for optimization of electrical and heat conductions are discussed. The role of the phonon energy spectra modification on the thermal conductivity in semiconductor nanostructures is revealed. The dependence of thermal conductivity in graphene and related two-dimensional(2 D) materials on temperature, flake size, defect concentration, edge roughness, and strain is analyzed. | Alexandr I.Cocemasov Calina I.Isacova Denis L.Nika | 2018 | Chinese Physics B2018，27，5： | 0 |
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