{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,2]],"date-time":"2026-04-02T02:43:23Z","timestamp":1775097803294,"version":"3.50.1"},"reference-count":65,"publisher":"MDPI AG","issue":"5","license":[{"start":{"date-parts":[[2021,3,7]],"date-time":"2021-03-07T00:00:00Z","timestamp":1615075200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>With the emergence and global spread of the COVID-19 pandemic, the scientific community worldwide has focused on search for new therapeutic strategies against this disease. One such critical approach is targeting proteins such as helicases that regulate most of the SARS-CoV-2 RNA metabolism. The purpose of the current study was to predict a library of phytochemicals derived from diverse plant families with high binding affinity to SARS-CoV-2 helicase (Nsp13) enzyme. High throughput virtual screening of the Medicinal Plant Database for Drug Design (MPD3) database was performed on SARS-CoV-2 helicase using AutoDock Vina. Nilotinib, with a docking value of \u22129.6 kcal\/mol, was chosen as a reference molecule. A compound (PubChem CID: 110143421, ZINC database ID: ZINC257223845, eMolecules: 43290531) was screened as the best binder (binding energy of \u221210.2 kcal\/mol on average) to the enzyme by using repeated docking runs in the screening process. On inspection, the compound was disclosed to show different binding sites of the triangular pockets collectively formed by Rec1A, Rec2A, and 1B domains and a stalk domain at the base. The molecule is often bound to the ATP binding site (referred to as binding site 2) of the helicase enzyme. The compound was further discovered to fulfill drug-likeness and lead-likeness criteria, have good physicochemical and pharmacokinetics properties, and to be non-toxic. Molecular dynamic simulation analysis of the control\/lead compound complexes demonstrated the formation of stable complexes with good intermolecular binding affinity. Lastly, affirmation of the docking simulation studies was accomplished by estimating the binding free energy by MMPB\/GBSA technique. Taken together, these findings present further in silco investigation of plant-derived lead compounds to effectively address COVID-19.<\/jats:p>","DOI":"10.3390\/molecules26051446","type":"journal-article","created":{"date-parts":[[2021,3,7]],"date-time":"2021-03-07T21:52:15Z","timestamp":1615153935000},"page":"1446","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":27,"title":["Structure-Based Virtual Screening Identifies Multiple Stable Binding Sites at the RecA Domains of SARS-CoV-2 Helicase Enzyme"],"prefix":"10.3390","volume":"26","author":[{"given":"Sajjad","family":"Ahmad","sequence":"first","affiliation":[{"name":"Foundation University Medical College, Foundation University Islamabad, DHA-I, Islamabad 44000, Pakistan"},{"name":"Department of Health and Biological Sciences, Abasyn University, Peshawar 25000, Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5789-4215","authenticated-orcid":false,"given":"Yasir","family":"Waheed","sequence":"additional","affiliation":[{"name":"Foundation University Medical College, Foundation University Islamabad, DHA-I, Islamabad 44000, Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Saba","family":"Ismail","sequence":"additional","affiliation":[{"name":"Foundation University Medical College, Foundation University Islamabad, DHA-I, Islamabad 44000, Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Saadia","family":"Bhatti","sequence":"additional","affiliation":[{"name":"Department of Biochemistry, Faculty of Biological Sciences, Quaid-i-Azam University, Islamabad 44000, Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sumra Wajid","family":"Abbasi","sequence":"additional","affiliation":[{"name":"NUMS Department of Biological Sciences, National University of Medical Sciences, Abid Majeed Rd, The Mall, Rawalpindi 46000, Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6488-1722","authenticated-orcid":false,"given":"Khalid","family":"Muhammad","sequence":"additional","affiliation":[{"name":"Department of Biology, College of Science, United Arab Emirates University, Al Ain 15551, United Arab Emirates"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2021,3,7]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"727","DOI":"10.1056\/NEJMoa2001017","article-title":"A novel coronavirus from patients with pneumonia in china, 2019","volume":"382","author":"Zhu","year":"2020","journal-title":"N. Engl. J. Med."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"105948","DOI":"10.1016\/j.ijantimicag.2020.105948","article-title":"Review of the 2019 novel coronavirus (sars-cov-2) based on current evidence","volume":"55","author":"Wang","year":"2020","journal-title":"Int. J. Antimicrob. Agents"},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"8893483","DOI":"10.1155\/2020\/8893483","article-title":"Multiepitope subunit vaccine design against covid-19 based on the spike protein of sars-cov-2: An in silico analysis","volume":"2020","author":"Dar","year":"2020","journal-title":"J. Immunol. Res."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"497","DOI":"10.1016\/S0140-6736(20)30183-5","article-title":"Clinical features of patients infected with 2019 novel coronavirus in wuhan, china","volume":"395","author":"Huang","year":"2020","journal-title":"Lancet"},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"1708","DOI":"10.1056\/NEJMoa2002032","article-title":"Clinical characteristics of coronavirus disease 2019 in china","volume":"382","author":"Guan","year":"2020","journal-title":"N. Engl. J. Med."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"100618","DOI":"10.1016\/j.cpcardiol.2020.100618","article-title":"Covid-19 and multiorgan response","volume":"45","author":"Zaim","year":"2020","journal-title":"Curr. Probl. Cardiol."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"1232","DOI":"10.1080\/21645515.2020.1735227","article-title":"Covid-19, an emerging coronavirus infection: Advances and prospects in designing and developing vaccines, immunotherapeutics, and therapeutics","volume":"16","author":"Dhama","year":"2020","journal-title":"Hum. Vaccin. Immunother."},{"key":"ref_8","doi-asserted-by":"crossref","unstructured":"Mahmood, Z., Alrefai, H., Hetta, H.F., H, A.K., Munawar, N., Abdul Rahman, S., Elshaer, S., Batiha, G.E., and Muhammad, K. (2020). Investigating virological, immunological, and pathological avenues to identify potential targets for developing covid-19 treatment and prevention strategies. Vaccines (Basel), 8.","DOI":"10.3390\/vaccines8030443"},{"key":"ref_9","doi-asserted-by":"crossref","unstructured":"Elshabrawy, H.A. (2020). Sars-cov-2: An update on potential antivirals in light of sars-cov antiviral drug discoveries. Vaccines (Basel), 8.","DOI":"10.3390\/vaccines8020335"},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"766","DOI":"10.1016\/j.apsb.2020.02.008","article-title":"Analysis of therapeutic targets for sars-cov-2 and discovery of potential drugs by computational methods","volume":"10","author":"Wu","year":"2020","journal-title":"Acta Pharm Sin. B"},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"583","DOI":"10.1016\/j.immuni.2020.03.007","article-title":"Sars-cov-2 vaccines: Status report","volume":"52","author":"Amanat","year":"2020","journal-title":"Immunity"},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"2249","DOI":"10.1002\/jmv.26234","article-title":"Emerging coronaviruses: Genome structure, replication, and pathogenesis","volume":"92","author":"Chen","year":"2020","journal-title":"J. Med. Virol."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"1686","DOI":"10.7150\/ijbs.45472","article-title":"Zoonotic origins of human coronaviruses","volume":"16","author":"Ye","year":"2020","journal-title":"Int. J. Biol. Sci."},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"264","DOI":"10.1016\/j.ijid.2020.01.009","article-title":"The continuing 2019-ncov epidemic threat of novel coronaviruses to global health - the latest 2019 novel coronavirus outbreak in wuhan, china","volume":"91","author":"Hui","year":"2020","journal-title":"Int. J. Infect. Dis."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"104260","DOI":"10.1016\/j.meegid.2020.104260","article-title":"Genetic diversity and evolution of sars-cov-2","volume":"81","author":"Phan","year":"2020","journal-title":"Infect. Genet. Evol."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"707","DOI":"10.1001\/jama.2020.0757","article-title":"Coronavirus infections-more than just the common cold","volume":"323","author":"Paules","year":"2020","journal-title":"JAMA"},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"2085","DOI":"10.2217\/nnm-2020-0247","article-title":"Nanomedicine as a promising approach for diagnosis, treatment and prophylaxis against covid-19","volume":"15","author":"Gad","year":"2020","journal-title":"Nanomedicine (Lond)"},{"key":"ref_18","doi-asserted-by":"crossref","unstructured":"Liu, L., Wang, P., Nair, M.S., Yu, J., Rapp, M., Wang, Q., Luo, Y., Chan, J.F., Sahi, V., and Figueroa, A. (2020). Potent neutralizing monoclonal antibodies directed to multiple epitopes on the sars-cov-2 spike. bioRxiv.","DOI":"10.1101\/2020.06.17.153486"},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"9144","DOI":"10.1021\/acs.jpclett.0c02421","article-title":"Discovery of covid-19 inhibitors targeting the sars-cov-2 nsp13 helicase","volume":"11","author":"White","year":"2020","journal-title":"J. Phys. Chem. Lett."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"733","DOI":"10.1016\/j.arcmed.2020.05.024","article-title":"Should we try sars-cov-2 helicase inhibitors for covid-19 therapy?","volume":"51","author":"Habtemariam","year":"2020","journal-title":"Arch. Med. Res."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"531","DOI":"10.1038\/nsmb774","article-title":"Protein displacement by an assembly of helicase molecules aligned along single-stranded DNA","volume":"11","author":"Byrd","year":"2004","journal-title":"Nat. Struct Mol. Biol"},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"431","DOI":"10.1017\/S0033583502003852","article-title":"Helicase mechanisms and the coupling of helicases within macromolecular machines. Part i: Structures and properties of isolated helicases","volume":"35","author":"Delagoutte","year":"2002","journal-title":"Q. Rev. Biophys"},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"392","DOI":"10.1038\/nm0402-392","article-title":"New helicase-primase inhibitors as drug candidates for the treatment of herpes simplex disease","volume":"8","author":"Kleymann","year":"2002","journal-title":"Nat. Med."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"320","DOI":"10.1016\/j.jpha.2020.04.008","article-title":"Structural elucidation of sars-cov-2 vital proteins: Computational methods reveal potential drug candidates against main protease, nsp12 polymerase and nsp13 helicase","volume":"10","author":"Mirza","year":"2020","journal-title":"J. Pharm Anal."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"6538","DOI":"10.1093\/nar\/gkz409","article-title":"Delicate structural coordination of the severe acute respiratory syndrome coronavirus nsp13 upon atp hydrolysis","volume":"47","author":"Jia","year":"2019","journal-title":"Nucleic Acids Res."},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"321","DOI":"10.1007\/s12250-020-00242-1","article-title":"Sars-coronavirus-2 nsp13 possesses ntpase and rna helicase activities that can be inhibited by bismuth salts","volume":"35","author":"Shu","year":"2020","journal-title":"Virol. Sin."},{"key":"ref_27","first-page":"213135","article-title":"Inhibition of rna helicases of ssrna(+) virus belonging to flaviviridae, coronaviridae and picornaviridae families","volume":"2011","author":"Briguglio","year":"2011","journal-title":"Int. J. Med. Chem."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"4049","DOI":"10.1016\/j.bmcl.2012.04.081","article-title":"Identification of myricetin and scutellarein as novel chemical inhibitors of the sars coronavirus helicase, nsp13","volume":"22","author":"Yu","year":"2012","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"303","DOI":"10.1016\/j.chembiol.2005.01.006","article-title":"The adamantane-derived bananins are potent inhibitors of the helicase activities and replication of sars coronavirus","volume":"12","author":"Tanner","year":"2005","journal-title":"Chem. Biol."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"2070","DOI":"10.4014\/jmb.1707.07073","article-title":"A novel chemical compound for inhibition of sars coronavirus helicase","volume":"27","author":"Lee","year":"2017","journal-title":"J. Microbiol. Biotechnol."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"2007","DOI":"10.4014\/jmb.1507.07078","article-title":"Identification of a novel small molecule inhibitor against sars coronavirus helicase","volume":"25","author":"Cho","year":"2015","journal-title":"J. Microbiol. Biotechnol."},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"4894","DOI":"10.1128\/AAC.02994-14","article-title":"Evaluation of ssya10-001 as a replication inhibitor of severe acute respiratory syndrome, mouse hepatitis, and middle east respiratory syndrome coronaviruses","volume":"58","author":"Adedeji","year":"2014","journal-title":"Antimicrob. Agents Chemother."},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"173348","DOI":"10.1016\/j.ejphar.2020.173348","article-title":"Update on therapeutic approaches and emerging therapies for sars-cov-2 virus","volume":"883","author":"Omolo","year":"2020","journal-title":"Eur. J. Pharmacol."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"85","DOI":"10.1007\/978-1-4939-6634-9_5","article-title":"Computer-aided drug design methods","volume":"1520","author":"Yu","year":"2017","journal-title":"Methods Mol. Biol."},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"567","DOI":"10.1080\/13543776.2020.1772231","article-title":"Sars, mers and sars-cov-2 (covid-19) treatment: A patent review","volume":"30","author":"Santos","year":"2020","journal-title":"Expert Opin. Ther. Pat."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"1228","DOI":"10.1080\/14786419.2016.1233409","article-title":"Mpd3: A useful medicinal plants database for drug designing","volume":"31","author":"Mumtaz","year":"2017","journal-title":"Nat. Prod. Res."},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"1605","DOI":"10.1002\/jcc.20084","article-title":"Ucsf chimera--a visualization system for exploratory research and analysis","volume":"25","author":"Pettersen","year":"2004","journal-title":"J. Comput. Chem."},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"243","DOI":"10.1007\/978-1-4939-2269-7_19","article-title":"Small-molecule library screening by docking with pyrx","volume":"1263","author":"Dallakyan","year":"2015","journal-title":"Methods Mol. Biol."},{"key":"ref_39","doi-asserted-by":"crossref","unstructured":"Cagno, V., Magliocco, G., Tapparel, C., and Daali, Y. (2020). The tyrosine kinase inhibitor nilotinib inhibits sars-cov-2 in vitro. Basic Clin. Pharmacol. Toxicol.","DOI":"10.1111\/bcpt.13537"},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1002\/(SICI)1099-1352(199601)9:1<1::AID-JMR241>3.0.CO;2-6","article-title":"Automated docking of flexible ligands: Applications of autodock","volume":"9","author":"Goodsell","year":"1996","journal-title":"J. Mol. Recognit."},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"625","DOI":"10.1006\/jmbi.1994.1017","article-title":"Significance of root-mean-square deviation in comparing three-dimensional structures of globular proteins","volume":"235","author":"Maiorov","year":"1994","journal-title":"J. Mol. Biol."},{"key":"ref_42","doi-asserted-by":"crossref","unstructured":"Qasaymeh, R.M., Rotondo, D., Oosthuizen, C.B., Lall, N., and Seidel, V. (2019). Predictive binding affinity of plant-derived natural products towards the protein kinase g enzyme of mycobacterium tuberculosis (mtpkng). Plants (Basel), 8.","DOI":"10.3390\/plants8110477"},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"1555","DOI":"10.2174\/156802608786786624","article-title":"Medicinal chemistry and the molecular operating environment (moe): Application of qsar and molecular docking to drug discovery","volume":"8","author":"Vilar","year":"2008","journal-title":"Curr. Top. Med. Chem."},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"42717","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."},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"1846","DOI":"10.1111\/jphp.12825","article-title":"Combination of cheminformatics and bioinformatics to explore the chemical basis of the rhizomes and aerial parts of dioscorea nipponica makino","volume":"69","author":"Li","year":"2017","journal-title":"J. Pharm. Pharmacol."},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"646","DOI":"10.1038\/nsb0902-646","article-title":"Molecular dynamics simulations of biomolecules","volume":"9","author":"Karplus","year":"2002","journal-title":"Nat. Struct. Biol."},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"1668","DOI":"10.1002\/jcc.20290","article-title":"The amber biomolecular simulation programs","volume":"26","author":"Case","year":"2005","journal-title":"J. Comput. Chem."},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"1157","DOI":"10.1002\/jcc.20035","article-title":"Development and testing of a general amber force field","volume":"25","author":"Wang","year":"2004","journal-title":"J. Comput. Chem."},{"key":"ref_49","doi-asserted-by":"crossref","first-page":"1209","DOI":"10.1016\/j.dib.2016.07.043","article-title":"Data for molecular dynamics simulations of b-type cytochrome c oxidase with the amber force field","volume":"8","author":"Yang","year":"2016","journal-title":"Data Brief."},{"key":"ref_50","doi-asserted-by":"crossref","unstructured":"Izaguirre, J.A., Sweet, C.R., and Pande, V.S. (2010). Multiscale dynamics of macromolecules using normal mode langevin. Pac. Symp. Biocomput., 240\u2013251.","DOI":"10.1142\/9789814295291_0026"},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"2371","DOI":"10.1021\/ct900275y","article-title":"An implementation of the smooth particle mesh ewald method on gpu hardware","volume":"5","author":"Harvey","year":"2009","journal-title":"J. Chem. Theory Comput."},{"key":"ref_52","doi-asserted-by":"crossref","first-page":"30369","DOI":"10.1038\/srep30369","article-title":"Revisiting sulfur h-bonds in proteins: The example of peroxiredoxin ahpe","volume":"6","author":"Alonso","year":"2016","journal-title":"Sci. Rep."},{"key":"ref_53","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. Theory Comput."},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","article-title":"Vmd: Visual molecular dynamics","volume":"14","author":"Humphrey","year":"1996","journal-title":"J. Mol. Graph."},{"key":"ref_55","doi-asserted-by":"crossref","first-page":"3314","DOI":"10.1021\/ct300418h","article-title":"Mmpbsa.Py: An efficient program for end-state free energy calculations","volume":"8","author":"Miller","year":"2012","journal-title":"J. Chem. Theory Comput."},{"key":"ref_56","doi-asserted-by":"crossref","first-page":"449","DOI":"10.1517\/17460441.2015.1032936","article-title":"The mm\/pbsa and mm\/gbsa methods to estimate ligand-binding affinities","volume":"10","author":"Genheden","year":"2015","journal-title":"Expert Opin. Drug Discov."},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"2794","DOI":"10.1002\/prot.23106","article-title":"The vsgb 2.0 model: A next generation energy model for high resolution protein structure modeling","volume":"79","author":"Li","year":"2011","journal-title":"Proteins"},{"key":"ref_58","doi-asserted-by":"crossref","first-page":"2615","DOI":"10.1021\/jm020017n","article-title":"Molecular properties that influence the oral bioavailability of drug candidates","volume":"45","author":"Veber","year":"2002","journal-title":"J. Med. Chem."},{"key":"ref_59","doi-asserted-by":"crossref","first-page":"863","DOI":"10.1517\/17460441.2012.714363","article-title":"The influence of lipophilicity in drug discovery and design","volume":"7","author":"Arnott","year":"2012","journal-title":"Expert Opin. Drug Discov."},{"key":"ref_60","doi-asserted-by":"crossref","first-page":"337","DOI":"10.1016\/j.ddtec.2004.11.007","article-title":"Lead- and drug-like compounds: The rule-of-five revolution","volume":"1","author":"Lipinski","year":"2004","journal-title":"Drug Discov. Today Technol."},{"key":"ref_61","doi-asserted-by":"crossref","first-page":"3867","DOI":"10.1021\/jm000292e","article-title":"Prediction of drug absorption using multivariate statistics","volume":"43","author":"Egan","year":"2000","journal-title":"J. Med. Chem."},{"key":"ref_62","doi-asserted-by":"crossref","first-page":"1841","DOI":"10.1021\/jm015507e","article-title":"Simple selection criteria for drug-like chemical matter","volume":"44","author":"Muegge","year":"2001","journal-title":"J. Med. Chem."},{"key":"ref_63","doi-asserted-by":"crossref","first-page":"797","DOI":"10.4155\/fmc.11.44","article-title":"Growing pains in academic drug discovery","volume":"3","author":"Whitty","year":"2011","journal-title":"Future Med. Chem."},{"key":"ref_64","doi-asserted-by":"crossref","first-page":"652","DOI":"10.1002\/pro.2449","article-title":"Contribution of hydrogen bonds to protein stability","volume":"23","author":"Pace","year":"2014","journal-title":"Protein Sci."},{"key":"ref_65","doi-asserted-by":"crossref","first-page":"100860","DOI":"10.1016\/j.genrep.2020.100860","article-title":"In silico structure modelling of sars-cov-2 nsp13 helicase and nsp14 and repurposing of fda approved antiviral drugs as dual inhibitors","volume":"21","author":"Gurung","year":"2020","journal-title":"Gene Rep."}],"container-title":["Molecules"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1420-3049\/26\/5\/1446\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,11]],"date-time":"2025-10-11T05:34:27Z","timestamp":1760160867000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1420-3049\/26\/5\/1446"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,3,7]]},"references-count":65,"journal-issue":{"issue":"5","published-online":{"date-parts":[[2021,3]]}},"alternative-id":["molecules26051446"],"URL":"https:\/\/doi.org\/10.3390\/molecules26051446","relation":{},"ISSN":["1420-3049"],"issn-type":[{"value":"1420-3049","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021,3,7]]}}}