Activity of phytochemical constituents of Curcuma longa (turmeric) and Andrographis paniculata against coronavirus (COVID-19): an in silico approach

{ 'indexed': { 'date-parts': [[2023, 11, 25]], 'date-time': '2023-11-25T05:59:22Z', 'timestamp': 1700891962425}, 'reference-count': 49, 'publisher': 'Springer Science and Business Media LLC', 'issue': '1', 'license': [ { 'start': { 'date-parts': [[2020, 10, 16]], 'date-time': '2020-10-16T00:00:00Z', 'timestamp': 1602806400000}, 'content-version': 'tdm', 'delay-in-days': 0, 'URL': 'https://creativecommons.org/licenses/by/4.0'}, { 'start': { 'date-parts': [[2020, 10, 16]], 'date-time': '2020-10-16T00:00:00Z', 'timestamp': 1602806400000}, 'content-version': 'vor', 'delay-in-days': 0, 'URL': 'https://creativecommons.org/licenses/by/4.0'}], 'content-domain': {'domain': ['link.springer.com'], 'crossmark-restriction': False}, 'published-print': {'date-parts': [[2020, 12]]}, 'abstract': '<jats:title>Abstract</jats:title><jats:sec>\n' '<jats:title>Background</jats:title>\n' '<jats:p>In early 2020, many scientists are rushing to discover novel drugs and vaccines ' 'against the coronavirus, and treatments for COVID-19, because coronavirus disease 2019 ' '(COVID-19), a life-threatening viral disease, affected first in China and quickly spread ' 'throughout the world. In this article, in silico studies have been performed to explore the ' 'binding modes of chemical constituents for natural remedies like <jats:italic>Curcuma ' 'longa</jats:italic> (turmeric) and <jats:italic>Andrographis paniculata</jats:italic> against ' 'COVID-19 (PDB ID 5R82) targeting coronavirus using Schrodinger suit 2019-4. The molecular ' 'docking studies are performed by the Glide module, in silico ADMET screening was performed by ' 'the QikProp module, and binding energy of ligands was calculated using the Prime MM-GB/SA ' 'module.</jats:p>\n' '</jats:sec><jats:sec>\n' '<jats:title>Results</jats:title>\n' '<jats:p>The chemical constituents from turmeric like cyclocurcumin and curcumin and from ' '<jats:italic>Andrographis paniculata</jats:italic> like andrographolide and dihydroxy ' 'dimethoxy flavone are significantly binding with the active site of SARS CoV-2 main protease ' 'with Glide score more than −\u20096 when compared to the currently used drugs ' 'hydroxychloroquine (−\u20095.47) and nelfinavir (−\u20095.93). When compared to remdesivir ' '(−\u20096.38), cyclocurcumin from turmeric is significantly more active. The docking results ' 'of the compounds exhibited similar mode of interactions with SARS CoV-2. Main protease and ' 'the residues THR24, THR25, THR26, LEU27, SER46, MET49, HIE41, GLN189, ARG188, ASP187, MET165, ' 'HIE164, PHE181, and THR54 play a crucial role in binding with ligands.</jats:p>\n' '</jats:sec><jats:sec>\n' '<jats:title>Conclusion</jats:title>\n' '<jats:p>Based on in silico investigations, the chemical constituents from turmeric like ' 'cyclocurcumin and curcumin and from <jats:italic>Andrographis paniculata</jats:italic> like ' 'andrographolide and dihydroxy dimethoxy flavone, significantly binding with the active site ' 'of SARS CoV-2 main protease, may produce significant activity and be useful for further ' 'development.</jats:p>\n' '</jats:sec>', 'DOI': '10.1186/s43094-020-00126-x', 'type': 'journal-article', 'created': { 'date-parts': [[2020, 10, 16]], 'date-time': '2020-10-16T10:03:38Z', 'timestamp': 1602842618000}, 'update-policy': 'http://dx.doi.org/10.1007/springer_crossmark_policy', 'source': 'Crossref', 'is-referenced-by-count': 57, 'title': 'Activity of phytochemical constituents of Curcuma longa (turmeric) and Andrographis paniculata ' 'against coronavirus (COVID-19): an in silico approach', 'prefix': '10.1186', 'volume': '6', 'author': [ { 'ORCID': 'http://orcid.org/0000-0003-3382-4316', 'authenticated-orcid': False, 'given': 'Kalirajan', 'family': 'Rajagopal', 'sequence': 'first', 'affiliation': []}, {'given': 'Potlapati', 'family': 'Varakumar', 'sequence': 'additional', 'affiliation': []}, {'given': 'Aparma', 'family': 'Baliwada', 'sequence': 'additional', 'affiliation': []}, {'given': 'Gowramma', 'family': 'Byran', 'sequence': 'additional', 'affiliation': []}], 'member': '297', 'published-online': {'date-parts': [[2020, 10, 16]]}, 'reference': [ { 'issue': '11', 'key': '126_CR1', 'doi-asserted-by': 'publisher', 'first-page': '1061', 'DOI': '10.1001/jama.2020.1585', 'volume': '323', 'author': 'D Wang', 'year': '2020', 'unstructured': 'Wang D, Hu B, Hu C, Xiong, Zhao, Li, Wang X, Peng (2020) Clinical ' 'characteristics of 138 hospitalized patients with 2019 novel ' 'coronavirus-infected pneumonia in Wuhan, China. 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