{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,17]],"date-time":"2026-10-17T15:13:03Z","timestamp":1792249983077,"version":"4.4.0"},"reference-count":71,"publisher":"Wiley","issue":"9","license":[{"start":{"date-parts":[[2020,12,31]],"date-time":"2020-12-31T00:00:00Z","timestamp":1609372800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Int J of Quantum Chemistry"],"published-print":{"date-parts":[[2021,5,5]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    The spread of novel virus SARS\u2010CoV\u20102, well known as COVID\u201019 has become a major health issue currently which has turned up to a pandemic worldwide. The treatment recommendations are variable. Lack of appropriate medication has worsened the disease. On the basis of prior research, scientists are testing drugs based on medical therapies for SARS and MERS. Many drugs which include lopinavir, ritonavir and thalidomide are listed in the new recommendations. A topological index is a type of molecular descriptor that simply defines numerical values associated with the molecular structure of a compound that is effectively used in modeling many physicochemical properties in numerous quantitative structure\u2013property\/activity relationship (QSPR\/QSAR) studies. In this study, several degree\u2010based and neighborhood degree sum\u2010based topological indices for several antiviral drugs were investigated by using a\n                    <jats:italic>M<\/jats:italic>\n                    \u2010polynomial and neighborhood\n                    <jats:italic>M<\/jats:italic>\n                    \u2010polynomial methods. In addition, a QSPR was established between the various topological indices and various physicochemical properties of these antiviral drugs along with remdesivir, chloroquine, hydroxychloroquine and theaflavin was performed in order to assess the efficacy of the calculated topological indices. The obtained results reveal that topological indices under study have strong correlation with the physicochemical characteristics of the potential antiviral drugs. A biological activity (pIC50) of these compounds were also investigated by using multiple linear regressions (MLR) analysis.\n                  <\/jats:p>","DOI":"10.1002\/qua.26594","type":"journal-article","created":{"date-parts":[[2020,12,31]],"date-time":"2020-12-31T09:06:59Z","timestamp":1609405619000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":150,"title":["Topological indices and\n                    <scp>QSPR<\/scp>\n                    \/\n                    <scp>QSAR<\/scp>\n                    analysis of some antiviral drugs being investigated for the treatment of\n                    <scp>COVID<\/scp>\n                    \u201019 patients"],"prefix":"10.1002","volume":"121","author":[{"given":"Syed Ajaz K.","family":"Kirmani","sequence":"first","affiliation":[{"name":"Department of Electrical Engineering, College of Engineering Qassim University Unaizah Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7363-4563","authenticated-orcid":false,"given":"Parvez","family":"Ali","sequence":"additional","affiliation":[{"name":"Department of Mechanical Engineering, College of Engineering Qassim University Unaizah Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Faizul","family":"Azam","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry &amp; Pharmacognosy, Unaizah College of Pharmacy Qassim University Unaizah Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2020,12,31]]},"reference":[{"key":"e_1_2_7_2_1","doi-asserted-by":"publisher","DOI":"10.1002\/jmv.25678"},{"key":"e_1_2_7_3_1","doi-asserted-by":"publisher","DOI":"10.1056\/NEJMoa2001316"},{"key":"e_1_2_7_4_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0140-6736(20)30251-8"},{"key":"e_1_2_7_5_1","doi-asserted-by":"publisher","DOI":"10.1038\/nm1143"},{"key":"e_1_2_7_6_1","doi-asserted-by":"publisher","DOI":"10.1056\/NEJMoa1211721"},{"key":"e_1_2_7_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jinf.2020.01.014"},{"key":"e_1_2_7_8_1","doi-asserted-by":"publisher","DOI":"10.1001\/jama.2020.0757"},{"key":"e_1_2_7_9_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmii.2020.03.034"},{"key":"e_1_2_7_10_1","doi-asserted-by":"publisher","DOI":"10.15171\/ijoem.2020.1921"},{"key":"e_1_2_7_11_1","first-page":"E008","volume":"38","author":"Chen J.","year":"2020","journal-title":"Chin. J. Infect. Dis."},{"key":"e_1_2_7_12_1","doi-asserted-by":"publisher","DOI":"10.3389\/fimmu.2020.01248"},{"key":"e_1_2_7_13_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bj.2020.05.003"},{"key":"e_1_2_7_14_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijantimicag.2020.105932"},{"key":"e_1_2_7_15_1","doi-asserted-by":"publisher","DOI":"10.1016\/B978-0-12-816125-8.00025-0"},{"key":"e_1_2_7_16_1","doi-asserted-by":"publisher","DOI":"10.1080\/08927022.2019.1662003"},{"key":"e_1_2_7_17_1","first-page":"1","author":"Azam F.","year":"2020","journal-title":"J. Bio. Struct. Dyn."},{"key":"e_1_2_7_18_1","doi-asserted-by":"publisher","DOI":"10.1201\/9781482296945"},{"key":"e_1_2_7_19_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-319-56850-8_2"},{"key":"e_1_2_7_20_1","volume-title":"Topological Indices and Related Descriptors in QSAR and QSPAR","author":"Balaban A. T.","year":"2014"},{"key":"e_1_2_7_21_1","doi-asserted-by":"crossref","first-page":"357","DOI":"10.1007\/978-981-13-8687-9_32","volume-title":"Computational Advancement in Communication Circuits and Systems","author":"Sarkar I.","year":"2020"},{"key":"e_1_2_7_22_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.heliyon.2020.e04235"},{"key":"e_1_2_7_23_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jpha.2020.03.009"},{"key":"e_1_2_7_24_1","unstructured":"S. M.Hosamani arXiv preprint arXiv:2008.07350 2020."},{"key":"e_1_2_7_25_1","first-page":"1","author":"Rafi M. O.","year":"2020","journal-title":"J. Biomol. Struct. Dyn."},{"key":"e_1_2_7_26_1","doi-asserted-by":"crossref","first-page":"33431","DOI":"10.1201\/9781315139111","volume-title":"Chemical graph theory","author":"Trinajstic N.","year":"2018"},{"key":"e_1_2_7_27_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja01193a005"},{"key":"e_1_2_7_28_1","doi-asserted-by":"publisher","DOI":"10.1023\/A:1010767517079"},{"key":"e_1_2_7_29_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja00856a001"},{"key":"e_1_2_7_30_1","volume-title":"Mathematical Aspects of Randi\u0107\u2010type Molecular Structure Descriptors","author":"Li X.","year":"2006"},{"key":"e_1_2_7_31_1","volume-title":"Recent Results in the theory of Randi\u0107 Index","author":"Gutman I.","year":"2008"},{"key":"e_1_2_7_32_1","first-page":"127","volume":"59","author":"Li X.","year":"2008","journal-title":"Match (Mulheim an der Ruhr, Germany)"},{"key":"e_1_2_7_33_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.akcej.2017.09.006"},{"key":"e_1_2_7_34_1","first-page":"225","volume":"50","author":"Bollob\u00e1s B.","year":"1998","journal-title":"Ars Combin."},{"key":"e_1_2_7_35_1","first-page":"187","volume":"60","author":"Fajtlowicz S.","year":"1987","journal-title":"Congr. Numer."},{"key":"e_1_2_7_36_1","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(72)85099-1"},{"key":"e_1_2_7_37_1","doi-asserted-by":"publisher","DOI":"10.1023\/B:MODI.0000047504.14261.2a"},{"key":"e_1_2_7_38_1","first-page":"116","volume":"1","author":"Ranjini P. S.","year":"2013","journal-title":"Int. J. Graph Theory"},{"key":"e_1_2_7_39_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10910-010-9677-3"},{"key":"e_1_2_7_40_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10910-015-0480-z"},{"key":"e_1_2_7_41_1","author":"Gutman I.","year":"2018","journal-title":"AKCE Int. J. Graphs Combin."},{"key":"e_1_2_7_42_1","first-page":"113","volume":"76","author":"Nikoli\u0107 S.","year":"2003","journal-title":"Croat. Chem. Acta"},{"key":"e_1_2_7_43_1","unstructured":"I.GutmanandB.Furtula Kragujevac Kragujevac 2010 17."},{"key":"e_1_2_7_44_1","first-page":"83","volume":"50","author":"Gutman I.","year":"2004","journal-title":"MATCH Commun. Math. Comput. Chem."},{"key":"e_1_2_7_45_1","first-page":"243","volume":"83","author":"Vuki\u010devi\u0107 D.","year":"2010","journal-title":"Croat. Chem. Acta"},{"key":"e_1_2_7_46_1","first-page":"59","volume":"40","author":"Gupta C. K.","year":"2016","journal-title":"Southeast Asian Bull. Math."},{"key":"e_1_2_7_47_1","unstructured":"S.Mondal N.DeandA.Pal arXiv preprint arXiv:1805.05273 2018."},{"key":"e_1_2_7_48_1","first-page":"1037","volume":"32","author":"Mondal S.","year":"2019","journal-title":"Int. J. Appl. Math."},{"key":"e_1_2_7_49_1","doi-asserted-by":"publisher","DOI":"10.1142\/S1793830913500390"},{"key":"e_1_2_7_50_1","doi-asserted-by":"publisher","DOI":"10.1007\/s12190-016-1016-9"},{"key":"e_1_2_7_51_1","unstructured":"S.Mondal N.DeandA.Pal arXiv preprint arXiv:1906.06660 2019."},{"key":"e_1_2_7_52_1","doi-asserted-by":"publisher","DOI":"10.2478\/achi-2019-0003"},{"key":"e_1_2_7_53_1","first-page":"83","volume":"67","author":"Verma A.","year":"2019","journal-title":"Int. J. Math. Trends Technol."},{"key":"e_1_2_7_54_1","doi-asserted-by":"publisher","DOI":"10.1016\/0166-218X(88)90017-0"},{"key":"e_1_2_7_55_1","first-page":"113","volume":"23","author":"Khadikar P. V.","year":"2000","journal-title":"Natl. Acad. Sci. Lett."},{"key":"e_1_2_7_56_1","doi-asserted-by":"publisher","DOI":"10.1021\/ci00063a012"},{"key":"e_1_2_7_57_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0166-218X(97)00070-X"},{"key":"e_1_2_7_58_1","first-page":"93","volume":"6","author":"Deutsch E.","year":"2015","journal-title":"Iran. J. Math. Chem."},{"key":"e_1_2_7_59_1","doi-asserted-by":"publisher","DOI":"10.3390\/sym8090097"},{"key":"e_1_2_7_60_1","doi-asserted-by":"publisher","DOI":"10.1155\/2018\/1709073"},{"key":"e_1_2_7_61_1","doi-asserted-by":"publisher","DOI":"10.1515\/chem-2018-0010"},{"key":"e_1_2_7_62_1","doi-asserted-by":"publisher","DOI":"10.30538\/psrp-odam2019.0016"},{"key":"e_1_2_7_63_1","doi-asserted-by":"publisher","DOI":"10.3390\/sym12050831"},{"key":"e_1_2_7_64_1","doi-asserted-by":"publisher","DOI":"10.1155\/2018\/8213950"},{"key":"e_1_2_7_65_1","volume":"2019","author":"Yang H.","year":"2019","journal-title":"J. Chem."},{"key":"e_1_2_7_66_1","first-page":"65","volume":"11","author":"Deutsch E.","year":"2020","journal-title":"Iran. J. Math. Chem."},{"issue":"2","key":"e_1_2_7_67_1","first-page":"9372","volume":"11","author":"Mondal S.","year":"2021","journal-title":"Bioint. Res. Appl. Chem."},{"key":"e_1_2_7_68_1","first-page":"1","volume-title":"Polycyc. Aromatic Comp.","author":"Mondal S.","year":"2020"},{"key":"e_1_2_7_69_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.antiviral.2020.104878"},{"key":"e_1_2_7_70_1","doi-asserted-by":"crossref","unstructured":"D.CickaandV.Sukhatme Preprint 2020. DOI:https:\/\/doi.org\/10.31219\/osf.io\/ng4ph","DOI":"10.31219\/osf.io\/ng4ph"},{"key":"e_1_2_7_71_1","doi-asserted-by":"publisher","DOI":"10.4155\/fmc-2020-0158"},{"key":"e_1_2_7_72_1","doi-asserted-by":"crossref","first-page":"5630838","DOI":"10.1155\/2020\/5630838","volume":"2020","author":"Jang M.","year":"2020","journal-title":"Evidence\u2010Based Comp. Alter. Med."}],"container-title":["International Journal of Quantum Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/qua.26594","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/full-xml\/10.1002\/qua.26594","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/qua.26594","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,8,20]],"date-time":"2024-08-20T09:32:16Z","timestamp":1724146336000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/qua.26594"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,12,31]]},"references-count":71,"journal-issue":{"issue":"9","published-print":{"date-parts":[[2021,5,5]]}},"alternative-id":["10.1002\/qua.26594"],"URL":"https:\/\/doi.org\/10.1002\/qua.26594","archive":["Portico"],"relation":{},"ISSN":["0020-7608","1097-461X"],"issn-type":[{"value":"0020-7608","type":"print"},{"value":"1097-461X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2020,12,31]]},"assertion":[{"value":"2020-09-06","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2020-12-03","order":1,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2020-12-31","order":2,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e26594"}}