Computational studies of potential antiviral compounds from some selected Nigerian medicinal plants against SARS-CoV-2 proteins

{ 'indexed': {'date-parts': [[2023, 3, 23]], 'date-time': '2023-03-23T05:04:49Z', 'timestamp': 1679547889829}, 'reference-count': 89, 'publisher': 'Elsevier BV', 'license': [ { 'start': { 'date-parts': [[2023, 3, 1]], 'date-time': '2023-03-01T00:00:00Z', 'timestamp': 1677628800000}, 'content-version': 'tdm', 'delay-in-days': 0, 'URL': 'https://www.elsevier.com/tdm/userlicense/1.0/'}, { 'start': { 'date-parts': [[2023, 3, 20]], 'date-time': '2023-03-20T00:00:00Z', 'timestamp': 1679270400000}, 'content-version': 'vor', 'delay-in-days': 19, 'URL': 'http://creativecommons.org/licenses/by/4.0/'}], 'content-domain': {'domain': ['elsevier.com', 'sciencedirect.com'], 'crossmark-restriction': True}, 'published-print': {'date-parts': [[2023, 3]]}, 'DOI': '10.1016/j.imu.2023.101230', 'type': 'journal-article', 'created': {'date-parts': [[2023, 3, 22]], 'date-time': '2023-03-22T07:52:25Z', 'timestamp': 1679471545000}, 'page': '101230', 'update-policy': 'http://dx.doi.org/10.1016/elsevier_cm_policy', 'source': 'Crossref', 'is-referenced-by-count': 0, 'title': 'Computational studies of potential antiviral compounds from some selected Nigerian medicinal ' 'plants against SARS-CoV-2 proteins', 'prefix': '10.1016', 'author': [ {'given': 'Raymond C.', 'family': 'Ibeh', 'sequence': 'first', 'affiliation': []}, {'given': 'Gavin C.', 'family': 'Ikechukwu', 'sequence': 'additional', 'affiliation': []}, {'given': 'Chinonyerem J.', 'family': 'Ukweni', 'sequence': 'additional', 'affiliation': []}, {'given': 'Israel C.', 'family': 'Omekara', 'sequence': 'additional', 'affiliation': []}, {'given': 'Amanda U.', 'family': 'Ezirim', 'sequence': 'additional', 'affiliation': []}, {'given': 'Favour N.', 'family': 'Ujowundu', 'sequence': 'additional', 'affiliation': []}, { 'ORCID': 'http://orcid.org/0000-0001-6276-2850', 'authenticated-orcid': False, 'given': 'Ebere O.', 'family': 'Eziefuna', 'sequence': 'additional', 'affiliation': []}, {'given': 'Callistus I.', 'family': 'Iheme', 'sequence': 'additional', 'affiliation': []}, {'given': 'Sunday O.', 'family': 'Oyedemi', 'sequence': 'additional', 'affiliation': []}, {'given': 'Hezekiel M.', 'family': 'Kumalo', 'sequence': 'additional', 'affiliation': []}, {'given': 'Umar', 'family': 'Ndagi', 'sequence': 'additional', 'affiliation': []}, { 'ORCID': 'http://orcid.org/0000-0002-6751-3420', 'authenticated-orcid': False, 'given': 'Monsurat M.', 'family': 'Lawal', 'sequence': 'additional', 'affiliation': []}], 'member': '78', 'reference': [ { 'issue': '19', 'key': '10.1016/j.imu.2023.101230_bib1', 'doi-asserted-by': 'crossref', 'first-page': '4848', 'DOI': '10.1016/j.cell.2021.08.017', 'article-title': 'The origins of SARS-CoV-2: a critical review', 'volume': '184', 'author': 'Holmes', 'year': '2021', 'journal-title': 'Cell'}, { 'issue': '3', 'key': '10.1016/j.imu.2023.101230_bib2', 'doi-asserted-by': 'crossref', 'first-page': '217', 'DOI': '10.1097/JCMA.0000000000000270', 'article-title': 'The outbreak of COVID-19: an overview', 'volume': '83', 'author': 'Wu', 'year': '2020', 'journal-title': 'J Chin Med Assoc'}, { 'issue': '8', 'key': '10.1016/j.imu.2023.101230_bib3', 'doi-asserted-by': 'crossref', 'first-page': '2904', 'DOI': '10.1080/07391102.2020.1757510', 'article-title': 'Peptide-like and small-molecule inhibitors against Covid-19', 'volume': '39', 'author': 'Pant', 'year': '2021', 'journal-title': 'J Biomol Struct Dyn'}, { 'issue': '10', 'key': '10.1016/j.imu.2023.101230_bib4', 'doi-asserted-by': 'crossref', 'DOI': '10.1016/j.isci.2020.101642', 'article-title': 'Furin: a potential therapeutic target for COVID-19', 'volume': '23', 'author': 'Wu', 'year': '2020', 'journal-title': 'iScience'}, { 'issue': '1', 'key': '10.1016/j.imu.2023.101230_bib5', 'doi-asserted-by': 'crossref', 'DOI': '10.1038/s41598-020-77602-0', 'article-title': 'In silico studies evidenced the role of structurally diverse plant ' 'secondary metabolites in reducing SARS-CoV-2 pathogenesis', 'volume': '10', 'author': 'Puttaswamy', 'year': '2020', 'journal-title': 'Sci Rep'}, { 'key': '10.1016/j.imu.2023.101230_bib6', 'doi-asserted-by': 'crossref', 'DOI': '10.1155/2020/9121429', 'article-title': 'Stopping the COVID-19 pandemic: a review on the advances of diagnosis, ' 'treatment, and control measures', 'volume': '2020', 'author': 'Siam', 'year': '2020', 'journal-title': 'J Pathog'}, { 'issue': '1', 'key': '10.1016/j.imu.2023.101230_bib7', 'doi-asserted-by': 'crossref', 'DOI': '10.1016/j.ijantimicag.2020.105949', 'article-title': 'Hydroxychloroquine and azithromycin as a treatment of COVID-19: results ' 'of an open-label non-randomized clinical trial', 'volume': '56', 'author': 'Gautret', 'year': '2020', 'journal-title': 'Int J Antimicrob Agents'}, { 'key': '10.1016/j.imu.2023.101230_bib8', 'series-title': 'WHO discontinues hydroxychloroquine and lopinavir/ritonavir treatment ' 'arms for COVID-19', 'author': 'Harris', 'year': '2020'}, { 'issue': '4', 'key': '10.1016/j.imu.2023.101230_bib9', 'doi-asserted-by': 'crossref', 'first-page': '651', 'DOI': '10.1016/j.trci.2017.10.005', 'article-title': 'Drug discovery and development: role of basic biological research', 'volume': '3', 'author': 'Mohs', 'year': '2017', 'journal-title': 'Alzheimers Dement (N Y)'}, { 'key': '10.1016/j.imu.2023.101230_bib10', 'doi-asserted-by': 'crossref', 'DOI': '10.1016/j.lfs.2020.117652', 'article-title': 'In silico studies on therapeutic agents for COVID-19: drug repurposing ' 'approach', 'volume': '252', 'author': 'Shah', 'year': '2020', 'journal-title': 'Life Sci'}, { 'key': '10.1016/j.imu.2023.101230_bib11', 'series-title': 'Toxicological survey of African medicinal plants', 'first-page': '535', 'article-title': 'Safe African medicinal plants for clinical studies', 'author': 'Okoye', 'year': '2014'}, { 'issue': '6', 'key': '10.1016/j.imu.2023.101230_bib12', 'doi-asserted-by': 'crossref', 'first-page': '1346', 'DOI': '10.1111/j.1365-2672.2005.02732.x', 'article-title': 'In vitro pharmacodynamic evaluation of antiviral medicinal plants using ' 'a vector‐based assay technique', 'volume': '99', 'author': 'Esimone', 'year': '2005', 'journal-title': 'J Appl Microbiol'}, { 'issue': '18', 'key': '10.1016/j.imu.2023.101230_bib13', 'doi-asserted-by': 'crossref', 'first-page': '1677', 'DOI': '10.1056/NEJMp2003762', 'article-title': 'Responding to covid-19 - a once-in-a-century pandemic?', 'volume': '382', 'author': 'Gates', 'year': '2020', 'journal-title': 'N Engl J Med'}, { 'issue': '7', 'key': '10.1016/j.imu.2023.101230_bib14', 'doi-asserted-by': 'crossref', 'first-page': '527', 'DOI': '10.1007/s11655-020-3476-x', 'article-title': 'In silico screening of potential Chinese herbal medicine against ' 'COVID-19 by targeting SARS-CoV-2 3CLpro and angiotensin converting ' 'enzyme II using molecular docking', 'volume': '26', 'author': 'Gao', 'year': '2020', 'journal-title': 'Chin J Integr Med'}, { 'issue': '1', 'key': '10.1016/j.imu.2023.101230_bib15', 'doi-asserted-by': 'crossref', 'first-page': '52', 'DOI': '10.1186/s12860-020-00295-w', 'article-title': 'Molecular docking and machine learning analysis of Abemaciclib in colon ' 'cancer', 'volume': '21', 'author': 'Linares-Blanco', 'year': '2020', 'journal-title': 'BMC Mol Cell Biol'}, { 'issue': '4', 'key': '10.1016/j.imu.2023.101230_bib16', 'doi-asserted-by': 'crossref', 'first-page': '210', 'DOI': '10.1016/j.bsheal.2020.07.002', 'article-title': 'Molecular targets for COVID-19 drug development: enlightening Nigerians ' 'about the pandemic and future treatment', 'volume': '2', 'author': 'Muhammed', 'year': '2020', 'journal-title': 'Biosaf Health'}, { 'issue': '1', 'key': '10.1016/j.imu.2023.101230_bib17', 'doi-asserted-by': 'crossref', 'first-page': '93', 'DOI': '10.1038/s42003-020-01577-x', 'article-title': 'Identification of 3-chymotrypsin like protease (3CLPro) inhibitors as ' 'potential anti-SARS-CoV-2 agents', 'volume': '4', 'author': 'Mody', 'year': '2021', 'journal-title': 'Commun Biol'}, { 'issue': '1', 'key': '10.1016/j.imu.2023.101230_bib18', 'doi-asserted-by': 'crossref', 'first-page': '422', 'DOI': '10.1186/s13054-020-03120-0', 'article-title': 'Role of angiotensin-converting enzyme 2 (ACE2) in COVID-19', 'volume': '24', 'author': 'Ni', 'year': '2020', 'journal-title': 'Crit Care'}, { 'issue': '24', 'key': '10.1016/j.imu.2023.101230_bib19', 'doi-asserted-by': 'crossref', 'first-page': '13600', 'DOI': '10.1128/JVI.78.24.13600-13612.2004', 'article-title': 'Identification of severe acute respiratory syndrome coronavirus ' 'replicase products and characterization of papain-like protease ' 'activity', 'volume': '78', 'author': 'Harcourt', 'year': '2004', 'journal-title': 'J Virol'}, { 'key': '10.1016/j.imu.2023.101230_bib20', 'doi-asserted-by': 'crossref', 'article-title': 'The subgroup of 2’-hydroxy-flavonoids: molecular diversity, mechanism ' 'of action, and anticancer properties', 'author': 'Bailly', 'year': '2021', 'journal-title': 'Bioorg Med Chem', 'DOI': '10.1016/j.bmc.2021.116001'}, { 'issue': '4', 'key': '10.1016/j.imu.2023.101230_bib21', 'doi-asserted-by': 'crossref', 'first-page': '363', 'DOI': '10.1016/j.bj.2020.05.002', 'article-title': 'Computation screening of narcissoside a glycosyloxyflavone for ' 'potential novel coronavirus 2019 (COVID-19) inhibitor', 'volume': '43', 'author': 'Dubey', 'year': '2020', 'journal-title': 'Biomed J'}, { 'key': '10.1016/j.imu.2023.101230_bib22', 'series-title': 'Kolaviron (Kolaflavanone), apigenin, fisetin as potential Coronavirus ' 'inhibitors: in silico investigation', 'author': 'Oladele', 'year': '2020'}, { 'key': '10.1016/j.imu.2023.101230_bib23', 'series-title': 'Theoretical molecular docking study of the structural disruption of the ' 'viral 3CL-protease of COVID19 induced by binding of capsaicin, piperine ' 'and curcumin part 1: a comparative study with chloroquine and ' 'hydrochloroquine two antimalaric drugs', 'author': 'Gonzalez-Paz', 'year': '2020'}, { 'key': '10.1016/j.imu.2023.101230_bib24', 'first-page': '1', 'article-title': 'In silico screening of hundred phytocompounds of ten medicinal plants ' 'as potential inhibitors of nucleocapsid phosphoprotein of COVID-19: an ' 'approach to prevent virus assembly', 'author': 'Rolta', 'year': '2020', 'journal-title': 'J Biomol Struct Dyn'}, { 'key': '10.1016/j.imu.2023.101230_bib25', 'doi-asserted-by': 'crossref', 'DOI': '10.1016/j.mehy.2020.109841', 'article-title': 'Bioactive compounds with possible inhibitory activity of ' 'Angiotensin-Converting Enzyme-II; a gate to manage and prevent COVID-19', 'volume': '143', 'author': 'Dabaghian', 'year': '2020', 'journal-title': 'Med Hypotheses'}, { 'key': '10.1016/j.imu.2023.101230_bib26', 'series-title': 'In silico screening of food bioactive compounds to predict potential ' 'inhibitors of COVID-19 main protease (Mpro) and RNA-dependent RNA ' 'polymerase', 'author': 'Pendyala', 'year': '2020'}, { 'issue': '3', 'key': '10.1016/j.imu.2023.101230_bib27', 'doi-asserted-by': 'crossref', 'first-page': '1230', 'DOI': '10.1002/ptr.6887', 'article-title': 'A role for quercetin in coronavirus disease 2019 (COVID‐19)', 'volume': '35', 'author': 'Derosa', 'year': '2021', 'journal-title': 'Phytother Res'}, { 'key': '10.1016/j.imu.2023.101230_bib28', 'doi-asserted-by': 'crossref', 'article-title': 'Quercetin and its relative therapeutic potential against COVID-19: a ' 'retrospective review and prospective overview', 'author': 'Bastaminejad', 'year': '2021', 'journal-title': 'Curr Mol Med', 'DOI': '10.2174/18755666MTEwoMDkm0'}, { 'issue': '12', 'key': '10.1016/j.imu.2023.101230_bib29', 'article-title': 'Quercetin: antiviral significance and possible COVID-19 integrative ' 'considerations', 'volume': '15', 'author': 'Agrawal', 'year': '2020', 'journal-title': 'Nat Prod Commun'}, { 'issue': '4', 'key': '10.1016/j.imu.2023.101230_bib30', 'doi-asserted-by': 'crossref', 'first-page': '247', 'DOI': '10.1016/j.aimed.2020.07.007', 'article-title': 'The effect of quercetin on the prevention or treatment of COVID-19 and ' 'other respiratory tract infections in humans: a rapid review', 'volume': '7', 'author': 'Aucoin', 'year': '2020', 'journal-title': 'Adv Integrat Med'}, { 'key': '10.1016/j.imu.2023.101230_bib31', 'first-page': '11', 'article-title': 'Perspective: the potential effects of naringenin in COVID-19', 'author': 'Alberca', 'year': '2020', 'journal-title': 'Front Immunol'}, { 'issue': '12', 'key': '10.1016/j.imu.2023.101230_bib32', 'doi-asserted-by': 'crossref', 'first-page': '3137', 'DOI': '10.1002/ptr.6781', 'article-title': 'Naringenin, a flavanone with antiviral and anti‐inflammatory effects: a ' 'promising treatment strategy against COVID‐19', 'volume': '34', 'author': 'Tutunchi', 'year': '2020', 'journal-title': 'Phytother Res'}, { 'key': '10.1016/j.imu.2023.101230_bib33', 'article-title': 'Naringenin is a powerful inhibitor of SARS-CoV-2 infection in vitro', 'author': 'Clementi', 'year': '2020', 'journal-title': 'Pharmacol Res'}, { 'key': '10.1016/j.imu.2023.101230_bib34', 'doi-asserted-by': 'crossref', 'first-page': '970', 'DOI': '10.3389/fmicb.2020.00970', 'article-title': 'Could the inhibition of endo-lysosomal two-pore channels (TPCs) by the ' 'natural flavonoid naringenin represent an option to fight SARS-CoV-2 ' 'infection?', 'volume': '11', 'author': 'Filippini', 'year': '2020', 'journal-title': 'Front Microbiol'}, { 'key': '10.1016/j.imu.2023.101230_bib35', 'doi-asserted-by': 'crossref', 'DOI': '10.1038/srep42717', 'article-title': 'SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness ' 'and medicinal chemistry friendliness of small molecules', 'volume': '7', 'author': 'Daina', 'year': '2017', 'journal-title': 'Sci Rep'}, { 'issue': '2', 'key': '10.1016/j.imu.2023.101230_bib36', 'first-page': '148', 'article-title': 'Evaluation of blockbuster drugs under the rule-of-five', 'volume': '65', 'author': 'Gimenez', 'year': '2010', 'journal-title': 'Pharmazie'}, { 'issue': '2', 'key': '10.1016/j.imu.2023.101230_bib37', 'first-page': '455', 'article-title': 'AutoDock Vina: improving the speed and accuracy of docking with a new ' 'scoring function, efficient optimization, and multithreading', 'volume': '31', 'author': 'Trott', 'year': '2010', 'journal-title': 'J Comput Chem'}, { 'issue': '1', 'key': '10.1016/j.imu.2023.101230_bib38', 'doi-asserted-by': 'crossref', 'first-page': '235', 'DOI': '10.1093/nar/28.1.235', 'article-title': 'The protein Data Bank', 'volume': '28', 'author': 'Berman', 'year': '2000', 'journal-title': 'Nucleic Acids Res'}, { 'issue': '7811', 'key': '10.1016/j.imu.2023.101230_bib39', 'doi-asserted-by': 'crossref', 'first-page': '289', 'DOI': '10.1038/s41586-020-2223-y', 'article-title': 'Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors', 'volume': '582', 'author': 'Jin', 'year': '2020', 'journal-title': 'Nature'}, { 'issue': '1', 'key': '10.1016/j.imu.2023.101230_bib40', 'doi-asserted-by': 'crossref', 'first-page': '3802', 'DOI': '10.1038/s41467-021-24013-y', 'article-title': 'Engineered ACE2 receptor therapy overcomes mutational escape of ' 'SARS-CoV-2', 'volume': '12', 'author': 'Higuchi', 'year': '2021', 'journal-title': 'Nat Commun'}, { 'key': '10.1016/j.imu.2023.101230_bib41', 'series-title': 'Potent, novel SARS-CoV-2 PLpro inhibitors block viral replication in ' 'monkey and human cell cultures', 'author': 'Shen', 'year': '2021'}, { 'key': '10.1016/j.imu.2023.101230_bib42', 'volume': '2016', 'author': 'Biovia', 'year': '2017'}, { 'key': '10.1016/j.imu.2023.101230_bib43', 'series-title': 'AutoDock. Automated docking of flexible ligands to receptor-User Guide', 'author': 'Morris', 'year': '2001'}, { 'issue': 'suppl_2', 'key': '10.1016/j.imu.2023.101230_bib44', 'doi-asserted-by': 'crossref', 'first-page': 'W270', 'DOI': '10.1093/nar/gkr366', 'article-title': 'SwissDock, a protein-small molecule docking web service based on EADock ' 'DSS', 'volume': '39', 'author': 'Grosdidier', 'year': '2011', 'journal-title': 'Nucleic Acids Res'}, { 'issue': '10', 'key': '10.1016/j.imu.2023.101230_bib45', 'doi-asserted-by': 'crossref', 'first-page': '2149', 'DOI': '10.1002/jcc.21797', 'article-title': 'Fast docking using the CHARMM force field with EADock DSS', 'volume': '32', 'author': 'Grosdidier', 'year': '2011', 'journal-title': 'J Comput Chem'}, { 'issue': '5', 'key': '10.1016/j.imu.2023.101230_bib46', 'doi-asserted-by': 'crossref', 'first-page': '701', 'DOI': '10.1002/jcc.20832', 'article-title': 'FACTS: fast analytical continuum treatment of solvation', 'volume': '29', 'author': 'Haberthür', 'year': '2008', 'journal-title': 'J Comput Chem'}, { 'issue': '10', 'key': '10.1016/j.imu.2023.101230_bib47', 'doi-asserted-by': 'crossref', 'first-page': '2043', 'DOI': '10.1021/acs.jcim.8b00462', 'article-title': 'GPU-accelerated molecular dynamics and free energy methods in Amber18: ' 'performance enhancements and new features', 'volume': '58', 'author': 'Lee', 'year': '2018', 'journal-title': 'J Chem Inform'}, { 'issue': '1', 'key': '10.1016/j.imu.2023.101230_bib48', 'doi-asserted-by': 'crossref', 'first-page': '528', 'DOI': '10.1021/acs.jctc.9b00591', 'article-title': 'ff19SB: amino-acid-specific protein backbone parameters trained against ' 'quantum mechanics energy surfaces in solution', 'volume': '16', 'author': 'Tian', 'year': '2020', 'journal-title': 'J Chem Theor Comput'}, { 'issue': '10', 'key': '10.1016/j.imu.2023.101230_bib49', 'article-title': 'The effect of long-range electrostatic interactions in simulations of ' 'macromolecular crystals–a comparison of the ewald and truncated list ' 'methods', 'volume': '99', 'author': 'Darden', 'year': '1993', 'journal-title': 'J Chem Phys'}, { 'issue': '16', 'key': '10.1016/j.imu.2023.101230_bib50', 'doi-asserted-by': 'crossref', 'first-page': '1623', 'DOI': '10.1002/jcc.10128', 'article-title': 'Fast, efficient generation of high‐quality atomic charges. AM1‐BCC ' 'model: II. Parameterization and validation', 'volume': '23', 'author': 'Jakalian', 'year': '2002', 'journal-title': 'J Comput Chem'}, { 'issue': '5', 'key': '10.1016/j.imu.2023.101230_bib51', 'doi-asserted-by': 'crossref', 'first-page': '2090', 'DOI': '10.1063/1.1332996', 'article-title': 'Langevin stabilization of molecular dynamics', 'volume': '114', 'author': 'Izaguirre', 'year': '2001', 'journal-title': 'J Chem Phys'}, { 'issue': '8', 'key': '10.1016/j.imu.2023.101230_bib52', 'doi-asserted-by': 'crossref', 'first-page': '3684', 'DOI': '10.1063/1.448118', 'article-title': 'Molecular dynamics with coupling to an external bath', 'volume': '81', 'author': 'Berendsen', 'year': '1984', 'journal-title': 'J Chem Phys'}, { 'issue': '3', 'key': '10.1016/j.imu.2023.101230_bib53', 'doi-asserted-by': 'crossref', 'first-page': '327', 'DOI': '10.1016/0021-9991(77)90098-5', 'article-title': 'Numerical integration of the cartesian equations of motion of a system ' 'with constraints: molecular dynamics of n-alkanes', 'volume': '23', 'author': 'Ryckaert', 'year': '1977', 'journal-title': 'J Comput Phys'}, { 'issue': '7', 'key': '10.1016/j.imu.2023.101230_bib54', 'doi-asserted-by': 'crossref', 'first-page': '3084', 'DOI': '10.1021/ct400341p', 'article-title': 'PTRAJ and CPPTRAJ: software for processing and analysis of molecular ' 'dynamics trajectory data', 'volume': '9', 'author': 'Roe', 'year': '2013', 'journal-title': 'J Chem Theor Comput'}, { 'key': '10.1016/j.imu.2023.101230_bib55', 'series-title': 'Tailored modeling of rivastigmine derivatives as dual ' 'acetylcholinesterase and butyrylcholinesterase inhibitors for ' "alzheimer's disease treatment", 'author': 'Adeowo', 'year': '2021'}, { 'key': '10.1016/j.imu.2023.101230_bib56', 'volume': '14', 'author': 'Case', 'year': '2014', 'journal-title': 'Amber'}, { 'issue': '4', 'key': '10.1016/j.imu.2023.101230_bib57', 'doi-asserted-by': 'crossref', 'first-page': '1026', 'DOI': '10.1002/prot.21395', 'article-title': 'Comparison between computational alanine scanning and per‐residue ' 'binding free energy decomposition for protein–protein association using ' 'MM‐GBSA: application to the TCR‐p‐MHC complex', 'volume': '67', 'author': 'Zoete', 'year': '2007', 'journal-title': 'Proteins: Struct, Funct, Bioinf'}, { 'issue': '1–3', 'key': '10.1016/j.imu.2023.101230_bib58', 'doi-asserted-by': 'crossref', 'first-page': '1', 'DOI': '10.1016/0010-4655(95)00041-D', 'article-title': 'AMBER, a package of computer programs for applying molecular mechanics, ' 'normal mode analysis, molecular dynamics and free energy calculations ' 'to simulate the structural and energetic properties of molecules', 'volume': '91', 'author': 'Pearlman', 'year': '1995', 'journal-title': 'Comput Phys Commun'}, { 'issue': '1–3', 'key': '10.1016/j.imu.2023.101230_bib59', 'doi-asserted-by': 'crossref', 'first-page': '3', 'DOI': '10.1016/S0169-409X(00)00129-0', 'article-title': 'Experimental and computational approaches to estimate solubility and ' 'permeability in drug discovery and development settings', 'volume': '46', 'author': 'Lipinski', 'year': '2001', 'journal-title': 'Adv Drug Deliv Rev'}, { 'issue': '16', 'key': '10.1016/j.imu.2023.101230_bib60', 'doi-asserted-by': 'crossref', 'first-page': 'e1749', 'DOI': '10.1212/WNL.0000000000008981', 'article-title': 'Dietary flavonols and risk of Alzheimer dementia', 'volume': '94', 'author': 'Holland', 'year': '2020', 'journal-title': 'Neurology'}, { 'key': '10.1016/j.imu.2023.101230_bib61', 'doi-asserted-by': 'crossref', 'DOI': '10.1016/j.cbi.2019.108734', 'article-title': 'Isorhamnetin glycoside isolated from Opuntia ficus-indica (L.) MilI ' 'induces apoptosis in human colon cancer cells through mitochondrial ' 'damage', 'volume': '310', 'author': 'Antunes-Ricardo', 'year': '2019', 'journal-title': 'Chem Biol Interact'}, { 'issue': '33', 'key': '10.1016/j.imu.2023.101230_bib62', 'doi-asserted-by': 'crossref', 'first-page': '19570', 'DOI': '10.1039/D0RA03582C', 'article-title': 'Molecular docking reveals the potential of Salvadora persica flavonoids ' 'to inhibit COVID-19 virus main protease', 'volume': '10', 'author': 'Owis', 'year': '2020', 'journal-title': 'RSC Adv'}, { 'issue': '17', 'key': '10.1016/j.imu.2023.101230_bib63', 'doi-asserted-by': 'crossref', 'DOI': '10.1016/j.bmcl.2020.127377', 'article-title': 'The SARS-CoV-2 main protease as drug target', 'volume': '30', 'author': 'Ullrich', 'year': '2020', 'journal-title': 'Bioorg Med Chem Lett'}, { 'issue': '5', 'key': '10.1016/j.imu.2023.101230_bib64', 'first-page': '5559', 'article-title': 'Identification of the potent inhibitors for a coronavirus protease- an ' 'in-silico approach', 'volume': '7', 'author': 'Kumari', 'year': '2020', 'journal-title': 'Int Res J Eng Technol'}, { 'issue': '14', 'key': '10.1016/j.imu.2023.101230_bib65', 'doi-asserted-by': 'crossref', 'first-page': '3512', 'DOI': '10.1111/j.1742-4658.2005.04756.x', 'article-title': 'Identification of critical active‐site residues in ' 'angiotensin‐converting enzyme‐2 (ACE2) by site‐directed mutagenesis', 'volume': '272', 'author': 'Guy', 'year': '2005', 'journal-title': 'FEBS J'}, { 'issue': '10', 'key': '10.1016/j.imu.2023.101230_bib66', 'doi-asserted-by': 'crossref', 'first-page': '1754', 'DOI': '10.3390/molecules22101754', 'article-title': 'Emodin inhibition of influenza A virus replication and influenza viral ' 'pneumonia via the Nrf2, TLR4, p38/JNK and NF-kappaB pathways', 'volume': '22', 'author': 'Dai', 'year': '2017', 'journal-title': 'Molecules'}, { 'issue': '1', 'key': '10.1016/j.imu.2023.101230_bib67', 'first-page': '214', 'article-title': 'In silico identification of apigenin and narcissin (Food-Flavonoids) as ' 'potential targets against SARS-CoV-2 viral proteins: comparison with ' 'the effect of remdesivir', 'volume': '5', 'author': 'Owona Vba', 'year': '2021', 'journal-title': 'J Clin Anesth Pain Manag'}, { 'key': '10.1016/j.imu.2023.101230_bib68', 'doi-asserted-by': 'crossref', 'first-page': '72', 'DOI': '10.1016/j.antiviral.2014.06.011', 'article-title': 'Crystal structure of the papain-like protease of MERS coronavirus ' 'reveals unusual, potentially druggable active-site features', 'volume': '109', 'author': 'Lei', 'year': '2014', 'journal-title': 'Antivir Res'}, { 'issue': '11', 'key': '10.1016/j.imu.2023.101230_bib69', 'article-title': 'Revealing the therapeutic targets and molecular mechanisms of ' 'emodin-treated coronavirus disease 2019 via a systematic study of ' 'network pharmacology', 'volume': '13', 'author': 'Du', 'year': '2021', 'journal-title': 'Aging (Albany NY)'}, { 'issue': '2', 'key': '10.1016/j.imu.2023.101230_bib70', 'doi-asserted-by': 'crossref', 'first-page': '107', 'DOI': '10.2217/fvl-2020-0329', 'article-title': 'Potential anti-COVID-19 activity of Egyptian propolis using ' 'computational modeling', 'volume': '16', 'author': 'H Elwakil', 'year': '2021', 'journal-title': 'Future Virol'}, { 'issue': '8', 'key': '10.1016/j.imu.2023.101230_bib71', 'first-page': '180', 'article-title': 'Medicinal plants and the communication on precautionary use of herbs ' 'during COVID-19 outbreak in Thailand', 'volume': '4', 'author': 'Chaiyasit', 'year': '2021', 'journal-title': 'Bioact Comp Health Dis'}, { 'issue': 'Covid-19', 'key': '10.1016/j.imu.2023.101230_bib72', 'first-page': 'S63', 'article-title': 'Molecular docking of novel 5-O-benzoylpinostrobin derivatives as ' 'SARS-CoV-2 main protease inhibitors', 'volume': '26', 'author': 'Pratama', 'year': '2020', 'journal-title': 'Pharmaceut Sci'}, { 'issue': '14', 'key': '10.1016/j.imu.2023.101230_bib73', 'doi-asserted-by': 'crossref', 'first-page': '1095', 'DOI': '10.1016/j.phymed.2010.04.005', 'article-title': 'Chemical composition of the SFE-CO2 extracts from Cajanus cajan (L.) ' 'Huth and their antimicrobial activity in vitro and in vivo', 'volume': '17', 'author': 'Zu', 'year': '2010', 'journal-title': 'Phytomedicine'}, { 'issue': '4', 'key': '10.1016/j.imu.2023.101230_bib74', 'first-page': '335', 'article-title': 'In vitro study of antibacterial activity of γ-irradiated and ' 'unirradiated leguminous seed coats', 'volume': '1', 'author': 'Chikane', 'year': '2010', 'journal-title': 'Int J Pharm Biol Arch'}, { 'issue': '1', 'key': '10.1016/j.imu.2023.101230_bib75', 'doi-asserted-by': 'crossref', 'first-page': '151', 'DOI': '10.1016/j.cbi.2010.07.009', 'article-title': 'Cajanol, a novel anticancer agent from Pigeonpea [Cajanus cajan (L.) ' 'Millsp.] roots, induces apoptosis in human breast cancer cells through ' 'a ROS-mediated mitochondrial pathway', 'volume': '188', 'author': 'Luo', 'year': '2010', 'journal-title': 'Chem Biol Interact'}, { 'key': '10.1016/j.imu.2023.101230_bib76', 'first-page': '1', 'article-title': 'Computational study to evaluate the potency of phytochemicals in ' 'Boerhavia diffusa and the impact of point mutation on cyclin-dependent ' 'kinase 2-associated protein 1', 'author': 'Sahu', 'year': '2021', 'journal-title': 'J Biomol Struct Dyn'}, { 'issue': '3–4', 'key': '10.1016/j.imu.2023.101230_bib77', 'doi-asserted-by': 'crossref', 'first-page': '569', 'DOI': '10.1080/08923970701692676', 'article-title': 'Effect of punarnavine, an alkaloid from Boerhaavia diffusa, on ' 'cell-mediated immune responses and TIMP-1 in B16F-10 metastatic ' 'melanoma-bearing mice', 'volume': '29', 'author': 'Manu', 'year': '2007', 'journal-title': 'Immunopharmacol Immunotoxicol'}, { 'issue': '9', 'key': '10.1016/j.imu.2023.101230_bib78', 'doi-asserted-by': 'crossref', 'first-page': '1305', 'DOI': '10.1002/1873-3468.12629', 'article-title': 'A plant-derived dehydrorotenoid: a new inhibitor of hepatitis C virus ' 'entry', 'volume': '591', 'author': 'Bose', 'year': '2017', 'journal-title': 'FEBS Lett'}, { 'issue': '1', 'key': '10.1016/j.imu.2023.101230_bib79', 'doi-asserted-by': 'crossref', 'first-page': '10', 'DOI': '10.5897/AJPP2020.5170', 'article-title': 'Reflection on medicinal plants, especially antivirals and how to ' 'reconsider ethnobotany as an interesting way for health preservation', 'volume': '15', 'author': 'El Babili', 'year': '2021', 'journal-title': 'Afr J Pharm Pharmacol'}, { 'issue': '9', 'key': '10.1016/j.imu.2023.101230_bib80', 'doi-asserted-by': 'crossref', 'DOI': '10.1016/j.heliyon.2020.e04897', 'article-title': 'A systematic review on COVID-19 pandemic with special emphasis on ' 'curative potentials of Nigeria based medicinal plants', 'volume': '6', 'author': 'Oladele', 'year': '2020', 'journal-title': 'Heliyon'}, { 'issue': '4', 'key': '10.1016/j.imu.2023.101230_bib81', 'first-page': '281', 'article-title': 'Antiviral efficacy of medicinal plants against respiratory viruses: ' 'respiratory Syncytial Virus (RSV) and Coronavirus (CoV)/COVID 19', 'volume': '9', 'author': 'Venu', 'year': '2020', 'journal-title': 'J Pharmacol'}, { 'key': '10.1016/j.imu.2023.101230_bib82', 'first-page': '1', 'article-title': 'Dual inhibitors of SARS-CoV-2 proteases: pharmacophore and molecular ' 'dynamics based drug repositioning and phytochemical leads', 'author': 'Mitra', 'year': '2020', 'journal-title': 'J Biomol Struct Dyn'}, { 'key': '10.1016/j.imu.2023.101230_bib83', 'doi-asserted-by': 'crossref', 'first-page': '21', 'DOI': '10.4137/JEN.S25096', 'article-title': 'Isolation and identification of a flavone apigenin from marine red alga ' 'acanthophora spicifera with antinociceptive and anti-inflammatory ' 'activities', 'volume': '10', 'author': 'El Shoubaky', 'year': '2016', 'journal-title': 'J Exp Neurosci'}, { 'issue': '1', 'key': '10.1016/j.imu.2023.101230_bib84', 'first-page': '45', 'article-title': 'Chlorella and spirulina microalgae as sources of functional foods', 'volume': '6', 'author': 'Andrade', 'year': '2018', 'journal-title': 'Nutraceut Food Suppl'}, { 'key': '10.1016/j.imu.2023.101230_bib85', 'series-title': 'Recovering bioactive compounds from agricultural wastes', 'first-page': '1', 'article-title': 'Potential, uses and future perspectives of agricultural wastes', 'author': 'Nguyen', 'year': '2017'}, { 'issue': '8', 'key': '10.1016/j.imu.2023.101230_bib86', 'doi-asserted-by': 'crossref', 'DOI': '10.3390/molecules23081888', 'article-title': 'Bio-based compounds from grape seeds: a biorefinery approach', 'volume': '23', 'author': 'Lucarini', 'year': '2018', 'journal-title': 'Molecules'}, { 'key': '10.1016/j.imu.2023.101230_bib87', 'first-page': '229', 'article-title': 'Green and sustainable separation of natural products from ' 'agro-industrial waste: challenges, potentialities, and perspectives on ' 'emerging approaches', 'author': 'Zuin', 'year': '2018', 'journal-title': 'Chem Chem Technol Waste Valoriz'}, { 'issue': '7', 'key': '10.1016/j.imu.2023.101230_bib88', 'doi-asserted-by': 'crossref', 'first-page': '1035', 'DOI': '10.1021/np9904509', 'article-title': 'Flavonoids as antioxidants', 'volume': '63', 'author': 'Pietta', 'year': '2000', 'journal-title': 'J Nat Prod'}, { 'issue': '10', 'key': '10.1016/j.imu.2023.101230_bib89', 'doi-asserted-by': 'crossref', 'first-page': '2628', 'DOI': '10.3390/molecules13102628', 'article-title': 'Anti-carcinogenic effects of the flavonoid luteolin', 'volume': '13', 'author': 'Seelinger', 'year': '2008', 'journal-title': 'Molecules'}], 'container-title': 'Informatics in Medicine Unlocked', 'original-title': [], 'language': 'en', 'link': [ { 'URL': 'https://api.elsevier.com/content/article/PII:S2352914823000722?httpAccept=text/xml', 'content-type': 'text/xml', 'content-version': 'vor', 'intended-application': 'text-mining'}, { 'URL': 'https://api.elsevier.com/content/article/PII:S2352914823000722?httpAccept=text/plain', 'content-type': 'text/plain', 'content-version': 'vor', 'intended-application': 'text-mining'}], 'deposited': { 'date-parts': [[2023, 3, 23]], 'date-time': '2023-03-23T02:07:56Z', 'timestamp': 1679537276000}, 'score': 1, 'resource': {'primary': {'URL': 'https://linkinghub.elsevier.com/retrieve/pii/S2352914823000722'}}, 'subtitle': [], 'short-title': [], 'issued': {'date-parts': [[2023, 3]]}, 'references-count': 89, 'alternative-id': ['S2352914823000722'], 'URL': 'http://dx.doi.org/10.1016/j.imu.2023.101230', 'relation': {}, 'ISSN': ['2352-9148'], 'subject': ['Health Informatics'], 'container-title-short': 'Informatics in Medicine Unlocked', 'published': {'date-parts': [[2023, 3]]}, 'assertion': [ {'value': 'Elsevier', 'name': 'publisher', 'label': 'This article is maintained by'}, { 'value': 'Computational studies of potential antiviral compounds from some selected ' 'Nigerian medicinal plants against SARS-CoV-2 proteins', 'name': 'articletitle', 'label': 'Article Title'}, { 'value': 'Informatics in Medicine Unlocked', 'name': 'journaltitle', 'label': 'Journal Title'}, { 'value': 'https://doi.org/10.1016/j.imu.2023.101230', 'name': 'articlelink', 'label': 'CrossRef DOI link to publisher maintained version'}, {'value': 'article', 'name': 'content_type', 'label': 'Content Type'}, { 'value': '© 2023 The Authors. Published by Elsevier Ltd.', 'name': 'copyright', 'label': 'Copyright'}], 'article-number': '101230'}