In Silico Studies of Some Isoflavonoids as Potential Candidates against COVID-19 Targeting Human ACE2 (hACE2) and Viral Main Protease (Mpro)
The Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) caused the “COVID-19” disease that has been declared by WHO as a global emergency. The pandemic, which emerged in China and widespread all over the world, has no specific treatment till now. The reported antiviral activities of isoflav...
Saved in:
Published in | Molecules (Basel, Switzerland) Vol. 26; no. 9; p. 2806 |
---|---|
Main Authors | , , , , , |
Format | Journal Article |
Language | English |
Published |
Basel
MDPI AG
10.05.2021
MDPI |
Subjects | |
Online Access | Get full text |
Cover
Loading…
Abstract | The Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) caused the “COVID-19” disease that has been declared by WHO as a global emergency. The pandemic, which emerged in China and widespread all over the world, has no specific treatment till now. The reported antiviral activities of isoflavonoids encouraged us to find out its in silico anti-SARS-CoV-2 activity. In this work, molecular docking studies were carried out to investigate the interaction of fifty-nine isoflavonoids against hACE2 and viral Mpro. Several other in silico studies including physicochemical properties, ADMET and toxicity have been preceded. The results revealed that the examined isoflavonoids bound perfectly the hACE-2 with free binding energies ranging from −24.02 to −39.33 kcal mol−1, compared to the co-crystallized ligand (−21.39 kcal mol–1). Furthermore, such compounds bound the Mpro with unique binding modes showing free binding energies ranging from −32.19 to −50.79 kcal mol–1, comparing to the co-crystallized ligand (binding energy = −62.84 kcal mol–1). Compounds 33 and 56 showed the most acceptable affinities against hACE2. Compounds 30 and 53 showed the best docking results against Mpro. In silico ADMET studies suggest that most compounds possess drug-likeness properties. |
---|---|
AbstractList | The Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) caused the “COVID-19” disease that has been declared by WHO as a global emergency. The pandemic, which emerged in China and widespread all over the world, has no specific treatment till now. The reported antiviral activities of isoflavonoids encouraged us to find out its in silico anti-SARS-CoV-2 activity. In this work, molecular docking studies were carried out to investigate the interaction of fifty-nine isoflavonoids against hACE2 and viral M
pro
. Several other in silico studies including physicochemical properties, ADMET and toxicity have been preceded. The results revealed that the examined isoflavonoids bound perfectly the hACE-2 with free binding energies ranging from −24.02 to −39.33 kcal mol
−1
, compared to the co-crystallized ligand (−21.39 kcal mol
–1
). Furthermore, such compounds bound the M
pro
with unique binding modes showing free binding energies ranging from −32.19 to −50.79 kcal mol
–1
, comparing to the co-crystallized ligand (binding energy = −62.84 kcal mol
–1
). Compounds
33
and
56
showed the most acceptable affinities against hACE2. Compounds
30
and
53
showed the best docking results against M
pro
. In silico ADMET studies suggest that most compounds possess drug-likeness properties. The Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) caused the “COVID-19” disease that has been declared by WHO as a global emergency. The pandemic, which emerged in China and widespread all over the world, has no specific treatment till now. The reported antiviral activities of isoflavonoids encouraged us to find out its in silico anti-SARS-CoV-2 activity. In this work, molecular docking studies were carried out to investigate the interaction of fifty-nine isoflavonoids against hACE2 and viral Mpro. Several other in silico studies including physicochemical properties, ADMET and toxicity have been preceded. The results revealed that the examined isoflavonoids bound perfectly the hACE-2 with free binding energies ranging from −24.02 to −39.33 kcal mol−1, compared to the co-crystallized ligand (−21.39 kcal mol–1). Furthermore, such compounds bound the Mpro with unique binding modes showing free binding energies ranging from −32.19 to −50.79 kcal mol–1, comparing to the co-crystallized ligand (binding energy = −62.84 kcal mol–1). Compounds 33 and 56 showed the most acceptable affinities against hACE2. Compounds 30 and 53 showed the best docking results against Mpro. In silico ADMET studies suggest that most compounds possess drug-likeness properties. |
Author | Taghour, Mohammed S. Alesawy, Mohamed S. Abdallah, Abdallah E. Elkaeed, Eslam B. Metwaly, Ahmed M. H. Eissa, Ibrahim |
AuthorAffiliation | 4 Department of Pharmacognosy and Medicinal Plants, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo 11884, Egypt; ametwaly@azhar.edu.eg 1 Medicinal Pharmaceutical Chemistry & Drug Design Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo 11884, Egypt; Abdulla_emara@azhar.edu.eg (A.E.A.); Mohammad1533.el@azhar.edu.eg (M.S.T.) 3 Department of Pharmaceutical Organic Chemistry, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo 11884, Egypt 2 Department of Pharmaceutical Sciences, College of Pharmacy, AlMaarefa University, Ad Diriyah, Riyadh 13713, Saudi Arabia; ikaeed@mcst.edu.sa |
AuthorAffiliation_xml | – name: 1 Medicinal Pharmaceutical Chemistry & Drug Design Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo 11884, Egypt; Abdulla_emara@azhar.edu.eg (A.E.A.); Mohammad1533.el@azhar.edu.eg (M.S.T.) – name: 3 Department of Pharmaceutical Organic Chemistry, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo 11884, Egypt – name: 2 Department of Pharmaceutical Sciences, College of Pharmacy, AlMaarefa University, Ad Diriyah, Riyadh 13713, Saudi Arabia; ikaeed@mcst.edu.sa – name: 4 Department of Pharmacognosy and Medicinal Plants, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo 11884, Egypt; ametwaly@azhar.edu.eg |
Author_xml | – sequence: 1 givenname: Mohamed S. orcidid: 0000-0001-9202-1754 surname: Alesawy fullname: Alesawy, Mohamed S. – sequence: 2 givenname: Abdallah E. surname: Abdallah fullname: Abdallah, Abdallah E. – sequence: 3 givenname: Mohammed S. orcidid: 0000-0003-0630-709X surname: Taghour fullname: Taghour, Mohammed S. – sequence: 4 givenname: Eslam B. orcidid: 0000-0002-2546-8035 surname: Elkaeed fullname: Elkaeed, Eslam B. – sequence: 5 givenname: Ibrahim orcidid: 0000-0002-6955-2263 surname: H. Eissa fullname: H. Eissa, Ibrahim – sequence: 6 givenname: Ahmed M. orcidid: 0000-0001-8566-1980 surname: Metwaly fullname: Metwaly, Ahmed M. |
BookMark | eNplkslqHDEQhpvgEC_JA-QmyMU-TCK19kvAdLw02Ngwjq9C1tLW0C1NpG5D3iEPHTljQkxO9VP111dUUYfNXkzRNc1HBD9jLOGXKY3OLKMrLYOyFZC9aQ4QaeEKQyL3_tH7zWEpGwhbRBB91-xjApmgXB40v_oI1mEMJoH1vNjgCkgerNPkQF-SH_VTiinYAnQBt2l2cQ56BJ2ONlg9V7cedIhlBt3Nff9thSS403lwc4gDuFwmHcFpd9aC48fncAJqH7gPuSKuaxu4zRWpiwPH19ucTt43b70ei_vwEo-a7-dnd93l6urmou9Or1aGcDiv-AMxRDookOESVSWYJ5oJZz1iljuHvddaCymIkC2xzGBGuUOItcTVM-Gjpt9xbdIbtc1h0vmnSjqoP4mUB6XzHMzoFOWec4mxF8IQSCsWeUEpk8xTQa2trK871nZ5mJw19UJ1vVfQ15UYHtWQnpRALUNMVMCnF0BOPxZXZrVJS451f9VSDBHliJPqQjuXyamU7PzfCQiq52dQ_z0D_g3coqi0 |
CitedBy_id | crossref_primary_10_1007_s12272_021_01354_2 crossref_primary_10_1080_07391102_2024_2304676 crossref_primary_10_3390_pr10030530 crossref_primary_10_3390_vaccines11020228 crossref_primary_10_3390_metabo12111122 crossref_primary_10_3390_plants11141886 crossref_primary_10_1039_D3RA04007K crossref_primary_10_1016_j_clnesp_2021_09_728 crossref_primary_10_1002_ardp_202100359 crossref_primary_10_3390_molecules27041216 crossref_primary_10_1155_2022_7270094 crossref_primary_10_1016_j_rechem_2022_100355 crossref_primary_10_3390_nu14030633 crossref_primary_10_3390_molecules26206151 crossref_primary_10_1155_2021_5529786 crossref_primary_10_1186_s12906_023_04303_2 crossref_primary_10_3390_molecules27051636 crossref_primary_10_1080_14786419_2023_2261069 crossref_primary_10_3390_ijms23158407 crossref_primary_10_1080_14756366_2021_2017911 crossref_primary_10_1016_j_molstruc_2024_139082 crossref_primary_10_1177_17475198231221253 crossref_primary_10_1155_2021_5541876 crossref_primary_10_3390_life12091407 crossref_primary_10_1038_s41598_023_47170_0 crossref_primary_10_1016_j_compbiolchem_2023_107928 crossref_primary_10_1177_13596535231199838 crossref_primary_10_3390_ijms23136912 crossref_primary_10_3390_microorganisms10122321 crossref_primary_10_3390_plants11152072 crossref_primary_10_1007_s11130_024_01159_w crossref_primary_10_1155_2022_5403757 crossref_primary_10_1007_s10562_023_04276_4 crossref_primary_10_1080_14786419_2023_2294111 crossref_primary_10_1016_j_heliyon_2024_e24005 crossref_primary_10_3390_molecules26216593 crossref_primary_10_3390_molecules27030865 crossref_primary_10_1016_j_sjbs_2021_06_044 crossref_primary_10_1007_s11030_023_10702_x crossref_primary_10_1016_j_compbiolchem_2023_107953 crossref_primary_10_3390_molecules27072281 crossref_primary_10_1371_journal_pone_0299696 crossref_primary_10_1007_s11101_022_09845_w crossref_primary_10_1038_s41598_022_09809_2 crossref_primary_10_1016_j_compbiolchem_2023_107958 crossref_primary_10_3390_molecules27072287 |
Cites_doi | 10.1016/j.molstruc.2016.10.052 10.1002/9780470744307.gat079 10.1021/ci049903s 10.1016/j.bmc.2017.01.015 10.1056/NEJMe2018715 10.1007/s00134-020-05985-9 10.3164/jcbn.19-70 10.3390/molecules24213911 10.1016/S0014-5793(02)03640-2 10.1016/j.bioorg.2019.103115 10.1155/2021/5542455 10.1038/nrd.2015.37 10.1016/j.tetlet.2014.04.085 10.1055/s-0034-1382393 10.4103/pm.pm_361_18 10.1126/science.abb2762 10.1128/JVI.79.23.14614-14621.2005 10.1016/S0169-409X(96)00423-1 10.1016/S0031-9422(01)00417-4 10.3390/molecules24101856 10.1016/j.antiviral.2006.07.003 10.1056/NEJMoa030781 10.1002/ardp.201900123 10.1186/gb-2003-4-8-225 10.1007/s00044-017-1889-7 10.1007/s12010-017-2426-3 10.1007/978-1-4939-3609-0_9 10.1111/j.1539-6924.1992.tb00709.x 10.3390/biom11030460 10.1021/bk-1994-0546.ch026 10.1016/j.molstruc.2018.04.010 10.1016/j.tim.2016.03.003 10.1038/s41598-021-82550-4 10.4103/ijp.IJP_115_20 10.21608/ajps.2019.64111 10.1194/jlr.D001065 10.1016/bs.aivir.2019.08.002 10.1007/978-1-4899-2913-6_5 10.1080/1062936X.2014.977819 10.1055/s-0035-1556218 10.1016/j.bmc.2017.07.015 10.1016/j.biotechadv.2011.05.021 10.4103/pm.pm_232_20 10.1021/jm0303195 10.1016/S0039-6257(01)00211-9 10.1038/s41467-020-18319-6 10.1126/science.abb3405 10.1016/j.phytol.2013.09.001 10.1177/095632029700800609 |
ContentType | Journal Article |
Copyright | 2021 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License. 2021 by the authors. 2021 |
Copyright_xml | – notice: 2021 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License. – notice: 2021 by the authors. 2021 |
DBID | AAYXX CITATION 3V. 7X7 7XB 88E 8FI 8FJ 8FK ABUWG AFKRA AZQEC BENPR CCPQU COVID DWQXO FYUFA GHDGH K9. M0S M1P PIMPY PQEST PQQKQ PQUKI PRINS 5PM DOA |
DOI | 10.3390/molecules26092806 |
DatabaseName | CrossRef ProQuest Central (Corporate) ProQuest Health & Medical Collection ProQuest Central (purchase pre-March 2016) Medical Database (Alumni Edition) Hospital Premium Collection Hospital Premium Collection (Alumni Edition) ProQuest Central (Alumni) (purchase pre-March 2016) ProQuest Central (Alumni) ProQuest Central ProQuest Central Essentials ProQuest Central ProQuest One Community College Coronavirus Research Database ProQuest Central Korea Health Research Premium Collection Health Research Premium Collection (Alumni) ProQuest Health & Medical Complete (Alumni) Health & Medical Collection (Alumni Edition) Medical Database Publicly Available Content Database ProQuest One Academic Eastern Edition (DO NOT USE) ProQuest One Academic ProQuest One Academic UKI Edition ProQuest Central China PubMed Central (Full Participant titles) Directory of Open Access Journals |
DatabaseTitle | CrossRef Publicly Available Content Database ProQuest Central Essentials ProQuest One Academic Eastern Edition ProQuest Health & Medical Complete (Alumni) Coronavirus Research Database ProQuest Central (Alumni Edition) ProQuest One Community College ProQuest Hospital Collection Health Research Premium Collection (Alumni) ProQuest Central China ProQuest Hospital Collection (Alumni) ProQuest Central ProQuest Health & Medical Complete Health Research Premium Collection ProQuest Medical Library ProQuest One Academic UKI Edition Health and Medicine Complete (Alumni Edition) ProQuest Central Korea ProQuest One Academic ProQuest Medical Library (Alumni) ProQuest Central (Alumni) |
DatabaseTitleList | Publicly Available Content Database CrossRef |
Database_xml | – sequence: 1 dbid: DOA name: DOAJ Directory of Open Access Journals url: https://www.doaj.org/ sourceTypes: Open Website – sequence: 2 dbid: 7X7 name: ProQuest_Health & Medical Collection url: https://search.proquest.com/healthcomplete sourceTypes: Aggregation Database |
DeliveryMethod | fulltext_linktorsrc |
Discipline | Chemistry |
EISSN | 1420-3049 |
ExternalDocumentID | oai_doaj_org_article_57f77933f88c405aaa1f855696f585dd 10_3390_molecules26092806 |
GeographicLocations | United States--US |
GeographicLocations_xml | – name: United States--US |
GroupedDBID | --- 0R~ 123 2WC 3V. 53G 5VS 7X7 88E 8FE 8FG 8FH 8FI 8FJ A8Z AADQD AAFWJ AAHBH AAYXX ABDBF ABJCF ABUWG ACGFO ACIWK ACPRK AEGXH AENEX AFKRA AFPKN AFRAH AFZYC AIAGR ALIPV ALMA_UNASSIGNED_HOLDINGS BBNVY BENPR BHPHI BPHCQ BVXVI CCPQU CITATION CS3 D1I DIK DU5 E3Z EBD EMOBN ESTFP ESX FYUFA GROUPED_DOAJ GX1 HCIFZ HH5 HMCUK HYE HZ~ I09 IAO ITC KB. KQ8 LK8 M1P M7P MODMG M~E O-U O9- OK1 P2P PDBOC PIMPY PQQKQ PROAC PSQYO RPM SV3 TR2 TUS UKHRP ~8M 7XB 8FK AZQEC COVID DWQXO K9. PQEST PQUKI PRINS RIG 5PM |
ID | FETCH-LOGICAL-c470t-7b4c49e081c79149e86f4a68edf16d7ee3ffaaa89848924d6c3657e11624e2803 |
IEDL.DBID | RPM |
ISSN | 1420-3049 |
IngestDate | Tue Oct 22 15:12:32 EDT 2024 Tue Sep 17 21:29:08 EDT 2024 Fri Nov 22 10:39:37 EST 2024 Fri Dec 06 09:07:58 EST 2024 |
IsDoiOpenAccess | true |
IsOpenAccess | true |
IsPeerReviewed | true |
IsScholarly | true |
Issue | 9 |
Language | English |
License | https://creativecommons.org/licenses/by/4.0 Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
LinkModel | DirectLink |
MergedId | FETCHMERGED-LOGICAL-c470t-7b4c49e081c79149e86f4a68edf16d7ee3ffaaa89848924d6c3657e11624e2803 |
ORCID | 0000-0001-8566-1980 0000-0001-9202-1754 0000-0002-2546-8035 0000-0002-6955-2263 0000-0003-0630-709X |
OpenAccessLink | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8126168/ |
PMID | 34068579 |
PQID | 2530157174 |
PQPubID | 2032355 |
ParticipantIDs | doaj_primary_oai_doaj_org_article_57f77933f88c405aaa1f855696f585dd pubmedcentral_primary_oai_pubmedcentral_nih_gov_8126168 proquest_journals_2530157174 crossref_primary_10_3390_molecules26092806 |
PublicationCentury | 2000 |
PublicationDate | 20210510 |
PublicationDateYYYYMMDD | 2021-05-10 |
PublicationDate_xml | – month: 5 year: 2021 text: 20210510 day: 10 |
PublicationDecade | 2020 |
PublicationPlace | Basel |
PublicationPlace_xml | – name: Basel |
PublicationTitle | Molecules (Basel, Switzerland) |
PublicationYear | 2021 |
Publisher | MDPI AG MDPI |
Publisher_xml | – name: MDPI AG – name: MDPI |
References | ref_50 Ksiazek (ref_9) 2003; 348 Ayyad (ref_43) 2017; 1130 ref_55 ref_53 ref_51 Zumla (ref_1) 2016; 15 ref_19 ref_17 ref_16 Metwaly (ref_21) 2014; 80 Lipinski (ref_38) 1997; 23 Yassin (ref_23) 2017; 182 Metwaly (ref_20) 2017; 26 Ibrahim (ref_42) 2017; 25 ref_28 Ghoneim (ref_29) 2019; 15 Metwaly (ref_26) 2014; 55 Zhang (ref_5) 2020; 368 Arthan (ref_33) 2002; 59 Tait (ref_36) 2006; 72 Yang (ref_13) 2020; 11 Elbendary (ref_48) 2019; 91 Sperstad (ref_18) 2011; 29 Metwaly (ref_25) 2015; 7 Goodrnan (ref_52) 1992; 12 Jia (ref_15) 2005; 79 ref_32 Venkatapathy (ref_56) 2004; 44 Harmer (ref_10) 2002; 532 Eissa (ref_45) 2019; 352 Hegazy (ref_30) 2021; 17 ref_39 Sharaf (ref_24) 2021; 11 Ibrahim (ref_44) 2017; 25 Ichihara (ref_8) 2010; 51 Horio (ref_35) 2020; 66 Zhang (ref_14) 2020; 46 Su (ref_2) 2016; 24 Metwaly (ref_22) 2019; 59 ref_46 Saad (ref_47) 2018; 1166 Yan (ref_11) 2020; 367 Okubo (ref_34) 1993; Volume 546 Desideri (ref_37) 1997; 8 Xia (ref_49) 2004; 47 Prajapat (ref_6) 2020; 52 Tortorici (ref_12) 2019; Volume 105 ref_41 ref_40 ref_3 Manganelli (ref_54) 2015; 26 Orazbekov (ref_31) 2015; 81 Metwaly (ref_27) 2014; 7 Riordan (ref_7) 2003; 4 Wilhelmus (ref_57) 2001; 45 ref_4 |
References_xml | – volume: 1130 start-page: 333 year: 2017 ident: ref_43 article-title: Design, synthesis, molecular modeling and biological evaluation of novel 2, 3-dihydrophthalazine-1, 4-dione derivatives as potential anticonvulsant agents publication-title: J. Mol. Struct. doi: 10.1016/j.molstruc.2016.10.052 contributor: fullname: Ayyad – ident: ref_51 doi: 10.1002/9780470744307.gat079 – volume: 44 start-page: 1623 year: 2004 ident: ref_56 article-title: Assessment of the oral rat chronic lowest observed adverse effect level model in TOPKAT, a QSAR software package for toxicity prediction publication-title: J. Chem. Inf. Comput. Sci. doi: 10.1021/ci049903s contributor: fullname: Venkatapathy – volume: 25 start-page: 1496 year: 2017 ident: ref_42 article-title: Design, synthesis, molecular modeling and anti-hyperglycemic evaluation of novel quinoxaline derivatives as potential PPARγ and SUR agonists publication-title: Bioorganic Med. Chem. doi: 10.1016/j.bmc.2017.01.015 contributor: fullname: Ibrahim – ident: ref_4 doi: 10.1056/NEJMe2018715 – volume: 46 start-page: 586 year: 2020 ident: ref_14 article-title: Angiotensin-converting enzyme 2 (ACE2) as a SARS-CoV-2 receptor: Molecular mechanisms and potential therapeutic target publication-title: Intensive Care Med. doi: 10.1007/s00134-020-05985-9 contributor: fullname: Zhang – ident: ref_39 – volume: 66 start-page: 36 year: 2020 ident: ref_35 article-title: Induction of a 5-lipoxygenase product by daidzein is involved in the regulation of influenza virus replication publication-title: J. Clin. Biochem. Nutr. doi: 10.3164/jcbn.19-70 contributor: fullname: Horio – ident: ref_17 doi: 10.3390/molecules24213911 – volume: 532 start-page: 107 year: 2002 ident: ref_10 article-title: Quantitative mRNA expression profiling of ACE 2, a novel homologue of angiotensin converting enzyme publication-title: Febs Lett. doi: 10.1016/S0014-5793(02)03640-2 contributor: fullname: Harmer – volume: 91 start-page: 103115 year: 2019 ident: ref_48 article-title: Design, synthesis, molecular modeling and anti-hyperglycemic evaluation of phthalimide-sulfonylurea hybrids as PPARγ and SUR agonists publication-title: Bioorganic Chem. doi: 10.1016/j.bioorg.2019.103115 contributor: fullname: Elbendary – ident: ref_28 doi: 10.1155/2021/5542455 – volume: 15 start-page: 327 year: 2016 ident: ref_1 article-title: Coronaviruses - drug discovery and therapeutic options publication-title: Nat. Rev. Drug Discov. doi: 10.1038/nrd.2015.37 contributor: fullname: Zumla – volume: 55 start-page: 3478 year: 2014 ident: ref_26 article-title: Antileukemic α-pyrone derivatives from the endophytic fungus Alternaria phragmospora publication-title: Tetrahedron Lett. doi: 10.1016/j.tetlet.2014.04.085 contributor: fullname: Metwaly – volume: 80 start-page: PC11 year: 2014 ident: ref_21 article-title: New antimalarial benzopyran derivatives from the endophytic fungus Alternaria phragmospora publication-title: Planta Med. doi: 10.1055/s-0034-1382393 contributor: fullname: Metwaly – ident: ref_41 – volume: 15 start-page: 232 year: 2019 ident: ref_29 article-title: Biological evaluation and molecular docking study of metabolites from Salvadora Persica L. Growing in Egypt publication-title: Pharmacogn. Mag. doi: 10.4103/pm.pm_361_18 contributor: fullname: Ghoneim – volume: 367 start-page: 1444 year: 2020 ident: ref_11 article-title: Structural basis for the recognition of SARS-CoV-2 by full-length human ACE2 publication-title: Science doi: 10.1126/science.abb2762 contributor: fullname: Yan – volume: 79 start-page: 14614 year: 2005 ident: ref_15 article-title: ACE2 receptor expression and severe acute respiratory syndrome coronavirus infection depend on differentiation of human airway epithelia publication-title: J. Virol. doi: 10.1128/JVI.79.23.14614-14621.2005 contributor: fullname: Jia – volume: 23 start-page: 3 year: 1997 ident: ref_38 article-title: Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings publication-title: Adv. Drug Deliv. Rev. doi: 10.1016/S0169-409X(96)00423-1 contributor: fullname: Lipinski – ident: ref_53 – ident: ref_3 – volume: 59 start-page: 459 year: 2002 ident: ref_33 article-title: Antiviral isoflavonoid sulfate and steroidal glycosides from the fruits of Solanum torvum publication-title: Phytochemistry doi: 10.1016/S0031-9422(01)00417-4 contributor: fullname: Arthan – ident: ref_16 doi: 10.3390/molecules24101856 – volume: 72 start-page: 252 year: 2006 ident: ref_36 article-title: Antiviral activity of substituted homoisoflavonoids on enteroviruses publication-title: Antivir. Res. doi: 10.1016/j.antiviral.2006.07.003 contributor: fullname: Tait – volume: 348 start-page: 1953 year: 2003 ident: ref_9 article-title: A novel coronavirus associated with severe acute respiratory syndrome publication-title: New Engl. J. Med. doi: 10.1056/NEJMoa030781 contributor: fullname: Ksiazek – volume: 352 start-page: 1900123 year: 2019 ident: ref_45 article-title: Discovery and antiproliferative evaluation of new quinoxalines as potential DNA intercalators and topoisomerase II inhibitors publication-title: Arch. Der Pharm. doi: 10.1002/ardp.201900123 contributor: fullname: Eissa – ident: ref_40 – volume: 4 start-page: 1 year: 2003 ident: ref_7 article-title: Angiotensin-I-converting enzyme and its relatives publication-title: Genome Biol. doi: 10.1186/gb-2003-4-8-225 contributor: fullname: Riordan – volume: 26 start-page: 1796 year: 2017 ident: ref_20 article-title: New α-Pyrone derivatives from the endophytic fungus Embellisia sp. publication-title: Med. Chem. Res. doi: 10.1007/s00044-017-1889-7 contributor: fullname: Metwaly – volume: 182 start-page: 1675 year: 2017 ident: ref_23 article-title: Induction of apoptosis in human cancer cells through extrinsic and intrinsic pathways by Balanites aegyptiaca furostanol saponins and saponin-coated silvernanoparticles publication-title: Appl. Biochem. Biotechnol. doi: 10.1007/s12010-017-2426-3 contributor: fullname: Yassin – ident: ref_55 doi: 10.1007/978-1-4939-3609-0_9 – volume: 12 start-page: 525 year: 1992 ident: ref_52 article-title: Comparison of the dependence of the TD50 on maximum tolerated dose for mutagens and nonmutagens publication-title: Risk Anal. doi: 10.1111/j.1539-6924.1992.tb00709.x contributor: fullname: Goodrnan – ident: ref_19 doi: 10.3390/biom11030460 – volume: Volume 546 start-page: 330 year: 1993 ident: ref_34 article-title: Soybean Saponin and Isoflavonoids publication-title: Food Phytochemicals for Cancer Prevention I doi: 10.1021/bk-1994-0546.ch026 contributor: fullname: Okubo – volume: 1166 start-page: 15 year: 2018 ident: ref_47 article-title: Synthesis, docking, QSAR, ADMET and antimicrobial evaluation of new quinoline-3-carbonitrile derivatives as potential DNA-gyrase inhibitors publication-title: J. Mol. Struct. doi: 10.1016/j.molstruc.2018.04.010 contributor: fullname: Saad – volume: 24 start-page: 490 year: 2016 ident: ref_2 article-title: Epidemiology, Genetic Recombination, and Pathogenesis of Coronaviruses publication-title: Trends Microbiol. doi: 10.1016/j.tim.2016.03.003 contributor: fullname: Su – volume: 11 start-page: 1 year: 2021 ident: ref_24 article-title: New combination approaches to combat methicillin-resistant Staphylococcus aureus (MRSA) publication-title: Sci. Rep. doi: 10.1038/s41598-021-82550-4 contributor: fullname: Sharaf – volume: 52 start-page: 56 year: 2020 ident: ref_6 article-title: Drug targets for corona virus: A systematic review publication-title: Indian J. Pharmacol. doi: 10.4103/ijp.IJP_115_20 contributor: fullname: Prajapat – volume: 59 start-page: 123 year: 2019 ident: ref_22 article-title: Comparative biological evaluation of four endophytic fungi isolated from nigella sativa seeds publication-title: Al-Azhar J. Pharm. Sci. doi: 10.21608/ajps.2019.64111 contributor: fullname: Metwaly – volume: 51 start-page: 635 year: 2010 ident: ref_8 article-title: Preparation of fatty acid methyl esters for gas-liquid chromatography publication-title: J. Lipid Res. doi: 10.1194/jlr.D001065 contributor: fullname: Ichihara – volume: Volume 105 start-page: 93 year: 2019 ident: ref_12 article-title: Structural insights into coronavirus entry publication-title: Advances in Virus Research doi: 10.1016/bs.aivir.2019.08.002 contributor: fullname: Tortorici – ident: ref_32 doi: 10.1007/978-1-4899-2913-6_5 – volume: 26 start-page: 1 year: 2015 ident: ref_54 article-title: Comparison of in silico tools for evaluating rat oral acute toxicity publication-title: Sar Qsar Environ. Res. doi: 10.1080/1062936X.2014.977819 contributor: fullname: Manganelli – ident: ref_50 – volume: 81 start-page: PE10 year: 2015 ident: ref_31 article-title: Antifungal prenylated isoflavonoids from Maclura aurantiaca publication-title: Planta Med. doi: 10.1055/s-0035-1556218 contributor: fullname: Orazbekov – ident: ref_46 – volume: 7 start-page: 322 year: 2015 ident: ref_25 article-title: Two new antileishmanial diketopiperazine alkaloids from the endophytic fungus Trichosporum sp. publication-title: Derpharmachemica contributor: fullname: Metwaly – volume: 25 start-page: 4723 year: 2017 ident: ref_44 article-title: Design, synthesis, molecular modeling and anti-hyperglycemic evaluation of quinazolin-4 (3H)-one derivatives as potential PPARγ and SUR agonists publication-title: Bioorganic Med. Chem. doi: 10.1016/j.bmc.2017.07.015 contributor: fullname: Ibrahim – volume: 29 start-page: 519 year: 2011 ident: ref_18 article-title: Antimicrobial peptides from marine invertebrates: Challenges and perspectives in marine antimicrobial peptide discovery publication-title: Biotechnol. Adv. doi: 10.1016/j.biotechadv.2011.05.021 contributor: fullname: Sperstad – volume: 17 start-page: 6 year: 2021 ident: ref_30 article-title: Biological and chemical evaluation of some African plants belonging to Kalanchoe species: Antitrypanosomal, cytotoxic, antitopoisomerase I activities and chemical profiling using ultra-performance liquid chromatography/quadrupole-time-of-flight mass spectrometer publication-title: Pharmacogn. Mag. doi: 10.4103/pm.pm_232_20 contributor: fullname: Hegazy – volume: 47 start-page: 4463 year: 2004 ident: ref_49 article-title: Classification of kinase inhibitors using a Bayesian model publication-title: J. Med. Chem. doi: 10.1021/jm0303195 contributor: fullname: Xia – volume: 45 start-page: 493 year: 2001 ident: ref_57 article-title: The Draize eye test publication-title: Surv. Ophthalmol. doi: 10.1016/S0039-6257(01)00211-9 contributor: fullname: Wilhelmus – volume: 11 start-page: 1 year: 2020 ident: ref_13 article-title: Molecular interaction and inhibition of SARS-CoV-2 binding to the ACE2 receptor publication-title: Nat. Commun. doi: 10.1038/s41467-020-18319-6 contributor: fullname: Yang – volume: 368 start-page: 409 year: 2020 ident: ref_5 article-title: Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved α-ketoamide inhibitors publication-title: Science doi: 10.1126/science.abb3405 contributor: fullname: Zhang – volume: 7 start-page: 1 year: 2014 ident: ref_27 article-title: Nigrosphaerin A a new isochromene derivative from the endophytic fungus Nigrospora sphaerica publication-title: Phytochem. Lett. doi: 10.1016/j.phytol.2013.09.001 contributor: fullname: Metwaly – volume: 8 start-page: 545 year: 1997 ident: ref_37 article-title: Synthesis and anti-picornavirus activity of homo-isoflavonoids publication-title: Antivir. Chem. Chemother. doi: 10.1177/095632029700800609 contributor: fullname: Desideri |
SSID | ssj0021415 |
Score | 2.559841 |
Snippet | The Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) caused the “COVID-19” disease that has been declared by WHO as a global emergency. The... |
SourceID | doaj pubmedcentral proquest crossref |
SourceType | Open Website Open Access Repository Aggregation Database |
StartPage | 2806 |
SubjectTerms | Binding energy Binding sites Coronaviruses COVID-19 Crystallization Enzymes Flavonoids Glycoproteins human ACE2 Hydrogen bonds Isoflavonoids Ligands main protease Metabolites Molecular docking Molecular weight Pharmacokinetics Physicochemical properties Plasma Proteins Seeds Severe acute respiratory syndrome Severe acute respiratory syndrome coronavirus 2 Toxicity |
SummonAdditionalLinks | – databaseName: Directory of Open Access Journals dbid: DOA link: http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwrV3PT51AEN4YL_XSWK3xqTVz8KBNiCws--No6XvxNXmtiT_ijSwwW0kUTHn6V_SP7izwjMSDl55IgIVlv2Hn-2B2hrEjmfBchwoDbjEMBDnIQCN3QSGiCKURpLf9AufFT3l-LX7cJrevSn35mLA-PXA_cCTYnSIbip3WBZELay13OkmkkY6Ybll2s28YrcTUILU4-aX-H2ZMov70oS81iy2xd-P_JY68UJesf8Qwx_GRrxzObJN9HJginPU9_MTWsN5iH9JVgbZt9ndew2V1T1DCEA0IjYPL5gFh3jbu3j43dVOVLdgWLpqlDwui66V-HYuX-bT_t62IHUL662b-PeAGrrqwcHJm0H3bh7N0GsHxnd-cALWDm4o6CgtqBhc-wQO5QDhe0BOdfGbXs-lVeh4MxRUIBhUuA5WLQhgkRlAoQzIJtXTCSo2l47JUiLFzNNjaaKFJo5WyiGWikHMZCfQlrXbYet3UuMvAETxEExRNFVbkkTSxywtulCtCFCrHCfu6Guzssc-hkZH28Mhkb5CZsG8ejpcTffrrbgcZRTYYRfaeUUzYwQrMbHgn2yxKaDJLSL6KCVMjgEc3Gx-pq7su5zbxIMml3vsfvdtnG5GPjOlywB6w9eWfJ_xC1GaZH3ZW_A9J2vcS priority: 102 providerName: Directory of Open Access Journals – databaseName: ProQuest Technology Collection dbid: 8FG link: http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwfV1LT9wwELZaOLQX1NJWXaDVHHqAShHrxPHjhCBly1baFomHuEVOMoZIEANZ-BX90YyzWdqoUk-RnNhxMvbM99njGca-yJQXeqww4hbHkSADGWnkLipFHKM0gvh2OOA8-ymPzsSPi_SiX3Bre7fKpU7sFHXly7BGvhunNBRTIh9i7_YuClmjwu5qn0LjJVvlsZLBpU9Pvj8TLk7WabGTmRC1371ZJJzFljC8CTuKA1vUhewf4Myhl-RfZmfyhq31eBH2FwJ-y15gs85eZcs0be_Y72kDJ_U1CRR6n0DwDk78DcK09e7aPvrG11ULtoVjPw_OQdReFk6zBLJP5Ze2JowI2a_z6beIGzjtnMPJpEG3wg_72WEM21fhsgNUD85r6ijMqBochzAPZAhhe0ZftPOenU0OT7OjqE-xQMJQ43mkClEKg4QLSmWILKGWTlipsXJcVgoxcc5aq40WmphaJctEpgo5l7HAkNjqA1tpfIMfGTiTJAQWFCkMK4pYmsQVJTfKlWMUqsAR-7r82fntIpJGTgwkSCb_RzIjdhDE8fxgCILdFfj7y7yfU3mqnCL1kjitS8Kd1E_udJpKIx2RoKoasa2lMPN-Zrb5n3E0Ymog4MHLhnea-qqLvE1oSHKpN_7f8CZ7HQfPly7G6xZbmd8_4CeCLvPiczc-nwBgBe7x priority: 102 providerName: ProQuest |
Title | In Silico Studies of Some Isoflavonoids as Potential Candidates against COVID-19 Targeting Human ACE2 (hACE2) and Viral Main Protease (Mpro) |
URI | https://www.proquest.com/docview/2530157174 https://pubmed.ncbi.nlm.nih.gov/PMC8126168 https://doaj.org/article/57f77933f88c405aaa1f855696f585dd |
Volume | 26 |
hasFullText | 1 |
inHoldings | 1 |
isFullTextHit | |
isPrint | |
link | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwnV1bb5swFLbaTtr6Uu2qZeui87CHdhJNDL4-tixZMyldtF6UN8TFbpESqErWX7EfvWMHpqK97QVLBoPhHPydDz4fE_JZcJqpsTQBTc04YAiQgTLUBjkLQyM0Q77tJjjPL8T5Nfu-5Msdwru5MF60n2flSbVan1TlnddW3q_zUacTGy3mMYKSoEKNdskuwm9H0VuWRRGStr8vI-Tzo_V2lVnTYOCu3W_EffI8QhRT3Km3nmCRT9nfizP7KsknsDN9SQ7aeBFOt_16RXZM9Zq8iLtl2t6Q37MKLssVGhRaTSDUFi7rtYFZU9tV-lhXdVk0kDawqDdOHITni91sFkf2sf42LTFGhPjHzexrQDVceXE4Qhr4L_xwGk9COLpzxTFgO7gpsaMwx2awcGkeEAjhaI53dPyWXE8nV_F50C6xgMaQ400gM5YzbTAuyKVGsmSUsCwVyhSWikIaE1mbpqnSiilkaoXII8GloVSEzLiFrd6RvaquzHsCVkcRBgsSB4yUZaHQkc1yqqXNx4bJzAzIl-5hJ_fbTBoJMhBnpOQfIw3ImTPH3wNdEmxfUT_cJq0rJFxaicNLZJXKMe7EflKrOBdaWCRBRTEgh50xk_bNbJKQ45DGkcSyAZE9A_cu1t-Djugzb7eO9-G_W34k-6ETxfj0r4dkb_Pwy3zCqGaTDdGXlxK3avptSJ6dTS4WP7H0th_6LwVD7-d_AOx8_fY |
link.rule.ids | 230,314,727,780,784,864,885,2102,12056,12765,21388,27924,27925,31719,33373,33744,38516,43310,43600,43805,43895,53791,53793,73745,74035,74302,74412 |
linkProvider | National Library of Medicine |
linkToHtml | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwfV1Lb9QwELZgeygXxFNsKTAHDi1S1HXi-HFCbdhqF7rLim6r3iInsdtIbVyahV_Bj2ac9RYiJE6RnNhxMvbM99njGULe85QWciRMRLUZRQwNZCQNtVHJ4thwxZBv-wPOszmfnLHPF-lFWHBrg1vlRid2irpypV8jP4hTHIopkg_28fZ75LNG-d3VkELjIdnykdPTAdk6Gs8X3-4pF0X7tN7LTJDcH9ysU86aFlG88nuKPWvUBe3vIc2-n-Rfhuf4CXkcECMcrkX8lDwwzTOynW0StT0nv6YNnNbXKFIIXoHgLJy6GwPT1tlr_dM1rq5a0C0s3Mq7B2F7mT_P4uk-ll_qGlEiZF_Pp58iqmDZuYejUYNujR8Os3EMe1f-sg9YD85r7CjMsBosfKAHNIWwN8Mv2n9Bzo7Hy2wShSQLKA4xWkWiYCVTBpFBKRTSJSO5ZZpLU1nKK2FMYq3WWirJJHK1ipcJT4WhlMfM-NRWL8mgcY15RcCqJEG4IFBlaFbEXCW2KKkSthwZJgozJB82Pzu_XcfSyJGDeMnk_0hmSI68OO4f9GGwuwJ3d5mHWZWnwgpUMImVskTkif2kVqYpV9wiDaqqIdndCDMPc7PN_4ykIRE9Afde1r_T1Fdd7G3EQ5xyufP_ht-R7clydpKfTOdfXpNHsfeD6SK-7pLB6u6HeYNAZlW8DaP1N8SG80I |
linkToPdf | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwfV1Lb9QwELZgKwEXxFNdKGUOHFqkaOPE8eOE2nRXXWCXFX2ot8hJ7DZSm5Rm4Vf0R3ec9bZESJwiObHjZMae77PHM4R84gnNZShMQLUJA4YGMpCG2qBgUWS4Ysi33QHn2ZwfnrCvZ8mZ939qvVvlek7sJuqyKdwa-ShKUBUTJB9sZL1bxOJg8uX6V-AySLmdVp9O4zHZQKsYRgOysT-eL37e0y-Ktmq1rxkj0R9drdLPmhYRvXL7iz3L1AXw76HOvs_kX0Zo8oI89-gR9lbifkkemfoVeZquk7a9JrfTGo6qSxQveA9BaCwcNVcGpm1jL_Wfpm6qsgXdwqJZOlchbC91Z1sc9cfyc10hYoT0x-n0IKAKjjtXcTRw0K33w146jmDnwl12AevBaYUdhRlWg4UL-oBmEXZm-EW7b8jJZHycHgY-4QKKRoTLQOSsYMogSiiEQupkJLdMc2lKS3kpjImt1VpLJZlE3lbyIuaJMJTyiBmX5uotGdRNbTYJWBXHCB0ETh-a5RFXsc0LqoQtQsNEbobk8_pnZ9eruBoZ8hEnmewfyQzJvhPH_YMuJHZX0NycZ36EZYmwAieb2EpZIArFflIrk4QrbpESleWQbK2Fmflx2mYPWjUkoifg3sv6d-rqoovDjdiIUy7f_b_hj-QJKmr2fTr_9p48i5xLTBf8dYsMlje_zQfENMt82yvrHe-B928 |
openUrl | ctx_ver=Z39.88-2004&ctx_enc=info%3Aofi%2Fenc%3AUTF-8&rfr_id=info%3Asid%2Fsummon.serialssolutions.com&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.atitle=In+Silico+Studies+of+Some+Isoflavonoids+as+Potential+Candidates+against+COVID-19+Targeting+Human+ACE2+%28hACE2%29+and+Viral+Main+Protease+%28Mpro%29&rft.jtitle=Molecules+%28Basel%2C+Switzerland%29&rft.au=Alesawy%2C+Mohamed+S&rft.au=Abdallah%2C+Abdallah+E&rft.au=Taghour%2C+Mohammed+S&rft.au=Elkaeed%2C+Eslam+B&rft.date=2021-05-10&rft.pub=MDPI+AG&rft.eissn=1420-3049&rft.volume=26&rft.issue=9&rft.spage=2806&rft_id=info:doi/10.3390%2Fmolecules26092806&rft.externalDBID=HAS_PDF_LINK |
thumbnail_l | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/lc.gif&issn=1420-3049&client=summon |
thumbnail_m | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/mc.gif&issn=1420-3049&client=summon |
thumbnail_s | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/sc.gif&issn=1420-3049&client=summon |