{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,23]],"date-time":"2026-08-23T16:56:46Z","timestamp":1787504206879,"version":"build-2736575974"},"reference-count":49,"publisher":"MDPI AG","issue":"12","license":[{"start":{"date-parts":[[2022,11,22]],"date-time":"2022-11-22T00:00:00Z","timestamp":1669075200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Natural science of foundation of Hunan province","award":["2022JJ30651"],"award-info":[{"award-number":["2022JJ30651"]}]},{"name":"Natural science of foundation of Hunan province","award":["31971338"],"award-info":[{"award-number":["31971338"]}]},{"name":"Natural science of foundation of Hunan province","award":["2020YFD1000300"],"award-info":[{"award-number":["2020YFD1000300"]}]},{"name":"Natural science of foundation of Hunan province","award":["CAAS-ASTIP-2022-BFC"],"award-info":[{"award-number":["CAAS-ASTIP-2022-BFC"]}]},{"name":"National Natural Science Foundation of China","award":["2022JJ30651"],"award-info":[{"award-number":["2022JJ30651"]}]},{"name":"National Natural Science Foundation of China","award":["31971338"],"award-info":[{"award-number":["31971338"]}]},{"name":"National Natural Science Foundation of China","award":["2020YFD1000300"],"award-info":[{"award-number":["2020YFD1000300"]}]},{"name":"National Natural Science Foundation of China","award":["CAAS-ASTIP-2022-BFC"],"award-info":[{"award-number":["CAAS-ASTIP-2022-BFC"]}]},{"name":"China National Key Research and Development Program","award":["2022JJ30651"],"award-info":[{"award-number":["2022JJ30651"]}]},{"name":"China National Key Research and Development Program","award":["31971338"],"award-info":[{"award-number":["31971338"]}]},{"name":"China National Key Research and Development Program","award":["2020YFD1000300"],"award-info":[{"award-number":["2020YFD1000300"]}]},{"name":"China National Key Research and Development Program","award":["CAAS-ASTIP-2022-BFC"],"award-info":[{"award-number":["CAAS-ASTIP-2022-BFC"]}]},{"name":"Agricultural Science, Technology Innovation Program of CAAS","award":["2022JJ30651"],"award-info":[{"award-number":["2022JJ30651"]}]},{"name":"Agricultural Science, Technology Innovation Program of CAAS","award":["31971338"],"award-info":[{"award-number":["31971338"]}]},{"name":"Agricultural Science, Technology Innovation Program of CAAS","award":["2020YFD1000300"],"award-info":[{"award-number":["2020YFD1000300"]}]},{"name":"Agricultural Science, Technology Innovation Program of CAAS","award":["CAAS-ASTIP-2022-BFC"],"award-info":[{"award-number":["CAAS-ASTIP-2022-BFC"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Biomolecules"],"abstract":"<jats:p>Despite the approval of multiple vaccinations in different countries, the majority of the world\u2019s population remains unvaccinated due to discrepancies in vaccine distribution and limited production capacity. The SARS-CoV-2 RBD-ACE2 complex (receptor binding domain that binds to ACE2) could be a suitable target for the development of a vaccine or an inhibitor. Various natural products have been used against SARS-CoV-2. Here, we docked 42 active cannabinoids to the active site of the SARS-CoV-2 and SARS-CoV complex of RBD-ACE2. To ensure the flexibility and stability of the complex produced after docking, the top three ligand molecules with the best overall binding energies were further analyzed through molecular dynamic simulation (MDS). Then, we used the webserver Swissadme program and binding free energy to calculate and estimate the MMPBSA and ADME characteristics. Our results showed that luteolin, CBGVA, and CBNA were the top three molecules that interact with the SARS-CoV-2 RBD-ACE2 complex, while luteolin, stigmasterol, and CBNA had the strongest contact with that SARS-CoV. Our findings show that luteolin may be a potential inhibitor of infections caused by coronavirus-like pathogens such as COVID-19, although further in vivo and in vitro research is required.<\/jats:p>","DOI":"10.3390\/biom12121729","type":"journal-article","created":{"date-parts":[[2022,11,23]],"date-time":"2022-11-23T02:10:54Z","timestamp":1669169454000},"page":"1729","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":10,"title":["Analysis and Identification of Bioactive Compounds of Cannabinoids in Silico for Inhibition of SARS-CoV-2 and SARS-CoV"],"prefix":"10.3390","volume":"12","author":[{"given":"Chenxiao","family":"Chen","sequence":"first","affiliation":[{"name":"Institute of Bast Fiber Crops and Center of Southern Economic Crops, Chinese Academy of Agricultural Sciences, Changsha 410205, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hao","family":"Liang","sequence":"additional","affiliation":[{"name":"National Engineering Research Center for Vegetables, Institute of Vegetable Science, Beijing Academy of Agriculture and Forestry Sciences, Beijing 100097, China"},{"name":"Key Laboratory of Urban Agriculture (North China), Ministry of Agriculture and Rural Affairs, Beijing 100097, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yanchun","family":"Deng","sequence":"additional","affiliation":[{"name":"Institute of Bast Fiber Crops and Center of Southern Economic Crops, Chinese Academy of Agricultural Sciences, Changsha 410205, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2438-5545","authenticated-orcid":false,"given":"Xiushi","family":"Yang","sequence":"additional","affiliation":[{"name":"Institute of Bast Fiber Crops and Center of Southern Economic Crops, Chinese Academy of Agricultural Sciences, Changsha 410205, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xiaoming","family":"Li","sequence":"additional","affiliation":[{"name":"Bioengineering Research Center, Institute of Advanced Technology, Guangzhou 510000, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6609-5095","authenticated-orcid":false,"given":"Chunsheng","family":"Hou","sequence":"additional","affiliation":[{"name":"Institute of Bast Fiber Crops and Center of Southern Economic Crops, Chinese Academy of Agricultural Sciences, Changsha 410205, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2022,11,22]]},"reference":[{"key":"ref_1","unstructured":"COVID-19 Excess Mortality Collaborators (2022). 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