[1]ÎÂÔóÓî,ËÎ êÅ,¹¬ÃÀÄÈ,µÈ.»ùÓÚÐéÄâɸѡ·½·¨´ÓÖÐÒ©Öз¢ÏÖSARS-CoV-2ÒÖÖƼÁ[J].ÄϾ©Ê¦´óѧ±¨(×ÔÈ»¿Æѧ°æ),2021,44(02):141-148.[doi:10.3969/j.issn.1001-4616.2021.02.020]
¡¡Wen Zeyu,Song Yu,Gong Meina,et al.Discovery of SARS-CoV-2 Inhibitor from Traditional ChineseMedicine Based on Virtual Screening[J].Journal of Nanjing Normal University(Natural Science Edition),2021,44(02):141-148.[doi:10.3969/j.issn.1001-4616.2021.02.020]
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2021-06-30

ÎÄÕÂÐÅÏ¢/Info

Title:
Discovery of SARS-CoV-2 Inhibitor from Traditional ChineseMedicine Based on Virtual Screening
ÎÄÕ±àºÅ:
1001-4616(2021)02-0141-08
×÷Õß:
ÎÂÔóÓî1; ËÎ êÅ1; ¹¬ÃÀÄÈ1; ÁõÒÁÍ®2; ²ÜºéÓñ1; Ê·ÀöÓ±1
(1.´óÁ¬´óѧÉúÃü¿ÆѧÓë¼¼ÊõѧԺ,ÁÉÄþ ´óÁ¬ 116622)(2.Öйúҽѧ¿ÆѧԺҽҩÉúÎï¼¼ÊõÑо¿Ëù,±±¾© 100050)
Author(s):
Wen Zeyu1; Song Yu1; Gong Meina1; Liu Yitong2; Cao Hongyu1; Shi Liying1
(1.School of Life Sciences and Biotechnology,Dalian University,Dalian 116622,China)(2.Institute of Medical Biotechnology,Chinese Academy of Medical Sciences,Beijing 100050,China)
¹Ø¼ü´Ê:
SARS-CoV-2; ·Ö×Ó¶Ô½Ó; ÐéÄâɸѡ; ¹¹Ð§¹Øϵ
Keywords:
SARS-CoV-2; molecular docking; virtual screening; structure activity relationship
·ÖÀàºÅ:
R284.1
DOI:
10.3969/j.issn.1001-4616.2021.02.020
ÎÄÏ×±êÖ¾Âë:
A
ÕªÒª:
Ö÷µ°°×ø(Mpro)ÔÚSARS-CoV-2²¡¶¾×ÔÎÒ¸´Öƹý³ÌÖз¢»ÓÖØÒª×÷ÓÃ,ÒÔµ°°×øMproΪ°Ð±êµÄÒ©Îï¿ÉÒÔÓÐЧµØÖÎÁÆSARS-CoV-2²¡¶¾¸ÐȾ. Òò´Ë,±¾Ñо¿¶ÔÖÐÒ©Êý¾Ý¿âTCMD½øÐÐÐéÄâɸѡ,ɸѡµÃµ½µÄ»¯ºÏÎïÂú×ãLipinski¹æÔòÓëVeber¹æÔò,ÇÒͨ¹ýTOPKATÔ¤²â,ɸѡµÃµ½µÄ»¯ºÏÎï¾ßÓÐÁ¼ºÃµÄ³ÉÒ©ÐÔ. Ñо¿·Ö×Ó¶Ô½ÓϵĻ¥×÷ģʽÒÔ¼°Í¨¹ý×ÔÓɽáºÏÄÜÑéÖ¤¸´ºÏÎïÌåϵµÄÎȶ¨ÐÔ. ½á¹ûÏÔʾ,»¯ºÏÎï1(ZINC33830770,ÁéÖ¥ÊôÈýÝÆÀ໯ºÏÎï)ºÍ»¯ºÏÎï4(ZINC1335889,º¼¾ÕÖеIJ»±¥ºÍÖ¬·¾ËáÒ춡»ùõ£°·)ÓëÑôÐÔ¶ÔÕÕÒ©ÎïTalampicillinÀàËÆ,ÔÚµ°°×øMproµÄ»îÐÔ¿Ú´üÖÐ,¾ù±íÏÖ³ö½ÏÇ¿µÄÇ׺ÍÁ¦ÒÔ¼°Îȶ¨ÐÔ. Òò´Ë»¯ºÏÎï1ºÍ»¯ºÏÎï4¿ÉÒÔͨ¹ýÒÖÖƵ°°×øMpro¶ÔCOVID-19·¢»ÓDZÔڵķÀÖÎ×÷ÓÃ.
Abstract:
The main protease(Mpro)of the SARS-CoV-2 plays an important role in the self-replication process,and drugs targeting the main protease can treat SARS-CoV-2 infections. Therefore,it was conducted a virtual screening on the traditional Chinese medicine database:TCMD,and the compounds obtained by the screening meet the Lipinski rule and the Veber rule,and the compounds obtained by the TOPKAT prediction. The compounds obtained by the screening have good pharmaceutical properties. Studying the interaction mode under molecular docking and verifying the stability of the complex system through free binding energy. The results showed that the compound 1(ZINC33830770,triterpenes from Ganoderma lucidum)and the compound 4(ZINC13358899,isobutylamides of unsaturated fatty acids from chrysanthemum morifolium)were confirmed to be similar to the positive control drug Talampicillin,shows strong affinity and stability in the active pocket of the main protease. Therefore,compound 1 and compound 4 can play a potential preventive effect on COVID-19 by inhibiting the Mpro.

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±¸×¢/Memo

±¸×¢/Memo:
ÊÕ¸åÈÕÆÚ:2020-07-31.
»ù½ðÏîÄ¿:ÁÉÄþÊ¡¿Æѧ¼¼Êõ¼Æ»®ÏîÄ¿(2019-ZD-0564).
ͨѶ×÷Õß:Ê·ÀöÓ±,²©Ê¿,¸±½ÌÊÚ,Ñо¿·½Ïò:ÌìÈ»»îÐÔÎïÖʵÄÑо¿. E-mail:shiliying@dlu.edu.cn
¸üÐÂÈÕÆÚ/Last Update: 2021-06-30