{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,8]],"date-time":"2026-09-08T03:31:32Z","timestamp":1788838292606,"version":"build-2803163510"},"reference-count":60,"publisher":"Wiley","issue":"29","license":[{"start":{"date-parts":[[2021,8,11]],"date-time":"2021-08-11T00:00:00Z","timestamp":1628640000000},"content-version":"vor","delay-in-days":5,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemistrySelect"],"published-print":{"date-parts":[[2021,8,6]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    The earth has witnessed the greatest global health crisis due to the outbreak of the SARS\u2010CoV\u20102 virus in late 2019, resulting in the pandemic COVID\u201019 with 3.38 million mortality and 163 million infections across 222 nations.\u00a0Therefore, there is an urgent need for an effective therapeutic option against the SARS\u2010CoV\u20102 virus. Transition metal complexes with unique chemical, kinetic and thermodynamic properties have recently emerged as the viable alternative for medicinal applications. Herein, the potential application of selected antiviral transition metal\u2010based compounds against the SARS\u2010CoV\u20102 virus was explored\n                    <jats:italic>in silico<\/jats:italic>\n                    . Initially, the transition metal\u2010based antiviral compounds (\n                    <jats:bold>1<\/jats:bold>\n                    \u2010\n                    <jats:bold>5<\/jats:bold>\n                    ) were identified based on the structural similarity of the viral proteins (proteases, reverse transcriptase, envelop glycoproteins, etc.) of HIV, HCV, or Influenza virus with the proteins (S\u2010protein, RNA\u2010dependent RNA polymerase, proteases, etc) of SARS\u2010CoV\u20102 virus. Hence the complexes (\n                    <jats:bold>1<\/jats:bold>\n                    \u2010\n                    <jats:bold>5<\/jats:bold>\n                    ) were subjected to ADME analysis for toxicology and pharmacokinetics report and further for the molecular docking calculations, selectively with the viral proteins of the SARS\u2010CoV\u20102 virus. The molecular docking studies revealed that the iron\u2010porphyrin complex (\n                    <jats:bold>1<\/jats:bold>\n                    ) and antimalarial drug, ferroquine (\n                    <jats:bold>2<\/jats:bold>\n                    ) could be the potential inhibitors of Main protease (M\n                    <jats:sub>pro<\/jats:sub>\n                    ) and spike proteins respectively of SARS\u2010CoV\u20102 virus. The complex\n                    <jats:bold>1<\/jats:bold>\n                    exhibited high binding energy of \u221211.74\u2005kcal\/mol with the M\n                    <jats:sub>pro<\/jats:sub>\n                    of SARS\u2010CoV\u20102. Similarly ferroquine exhibitred binding energy of \u22127.43\u2005kcal\/mol against spike protein of SARS\u2010CoV\u20102. The complex 5 also exhibited good binding constants values of \u22127.67, \u22128.68 and \u22127.82\u2005kcal\/mol with the spike protein, M\n                    <jats:sub>pro<\/jats:sub>\n                    and RNA dependent RNA polymerase (RdRp) proteins respectively. Overall, transition metal complexes could provide an alternative and viable therapeutic solution for COVID\u201019.\n                  <\/jats:p>","DOI":"10.1002\/slct.202101852","type":"journal-article","created":{"date-parts":[[2021,8,11]],"date-time":"2021-08-11T14:27:44Z","timestamp":1628692064000},"page":"7429-7435","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":23,"title":["Computational Studies of Selected Transition Metal Complexes as Potential Drug Candidates against the SARS\u2010CoV\u20102 Virus"],"prefix":"10.1002","volume":"6","author":[{"given":"Maynak","family":"Pal","sequence":"first","affiliation":[{"name":"Department of Chemistry National Institute of Technology Manipur  Langol, Imphal West, Pin 795004"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Dulal","family":"Musib","sequence":"additional","affiliation":[{"name":"Department of Chemistry National Institute of Technology Manipur  Langol, Imphal West, Pin 795004"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Aniket J.","family":"Zade","sequence":"additional","affiliation":[{"name":"Department of Chemistry National Institute of Technology Manipur  Langol, Imphal West, Pin 795004"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Neeta","family":"Chowdhury","sequence":"additional","affiliation":[{"name":"Department of Chemistry National Institute of Technology Manipur  Langol, Imphal West, Pin 795004"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0045-6342","authenticated-orcid":false,"given":"Mithun","family":"Roy","sequence":"additional","affiliation":[{"name":"Department of Chemistry National Institute of Technology Manipur  Langol, Imphal West, Pin 795004"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2021,8,11]]},"reference":[{"key":"e_1_2_7_1_1","doi-asserted-by":"publisher","DOI":"10.7150\/ijbs.45053"},{"key":"e_1_2_7_2_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijantimicag.2020.105924"},{"key":"e_1_2_7_3_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-020-19509-y"},{"key":"e_1_2_7_4_1","doi-asserted-by":"publisher","DOI":"10.1039\/D0CS01084G"},{"key":"e_1_2_7_5_1","doi-asserted-by":"publisher","DOI":"10.1039\/D0RA05821A"},{"key":"e_1_2_7_6_1","unstructured":"https:\/\/www.who.int\/emergencies\/diseases\/novel-coronavirus-2019\/advice-for-public."},{"key":"e_1_2_7_7_1","unstructured":"\u00a0"},{"key":"e_1_2_7_8_2","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-2798-3"},{"key":"e_1_2_7_9_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbrc.2004.11.128"},{"key":"e_1_2_7_10_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41422-020-0282-0"},{"key":"e_1_2_7_11_1","doi-asserted-by":"publisher","DOI":"10.1186\/s40249-020-00646-x"},{"key":"e_1_2_7_12_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41422-020-0282-0"},{"key":"e_1_2_7_13_1","doi-asserted-by":"publisher","DOI":"10.1002\/jmv.26062"},{"key":"e_1_2_7_14_1","unstructured":"\u00a0"},{"key":"e_1_2_7_15_2","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pmed.0030343"},{"key":"e_1_2_7_16_2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.0c00626"},{"key":"e_1_2_7_17_1","unstructured":"\u00a0"},{"key":"e_1_2_7_18_2","doi-asserted-by":"publisher","DOI":"10.1002\/ddr.21656"},{"key":"e_1_2_7_19_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.phrs.2020.104874"},{"key":"e_1_2_7_20_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.lfs.2020.117652"},{"key":"e_1_2_7_21_1","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.2004168117"},{"key":"e_1_2_7_22_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsptsci.0c00109"},{"key":"e_1_2_7_23_1","unstructured":"\u00a0"},{"key":"e_1_2_7_24_2","doi-asserted-by":"publisher","DOI":"10.1002\/ejic.201800081"},{"key":"e_1_2_7_25_2","doi-asserted-by":"publisher","DOI":"10.1039\/B513476E"},{"key":"e_1_2_7_26_2","doi-asserted-by":"publisher","DOI":"10.1002\/slct.201800015"},{"key":"e_1_2_7_27_1","unstructured":"\u00a0"},{"key":"e_1_2_7_28_2","doi-asserted-by":"publisher","DOI":"10.1039\/D0DT02082F"},{"key":"e_1_2_7_29_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.poly.2019.04.008"},{"key":"e_1_2_7_30_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.9b00349"},{"key":"e_1_2_7_31_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.0c05621"},{"key":"e_1_2_7_32_1","doi-asserted-by":"publisher","DOI":"10.1039\/D0NJ04578K"},{"key":"e_1_2_7_33_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsbiomaterials.0c01243"},{"key":"e_1_2_7_34_1","doi-asserted-by":"publisher","DOI":"10.1038\/s42003-021-01754-6"},{"key":"e_1_2_7_35_1","first-page":"1","author":"Prasanth D. 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