{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,30]],"date-time":"2026-10-30T19:34:18Z","timestamp":1793388858204,"version":"4.5.0"},"reference-count":66,"publisher":"American Chemical Society (ACS)","issue":"11","license":[{"start":{"date-parts":[[2020,9,22]],"date-time":"2020-09-22T00:00:00Z","timestamp":1600732800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-001"},{"start":{"date-parts":[[2020,9,22]],"date-time":"2020-09-22T00:00:00Z","timestamp":1600732800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-009"},{"start":{"date-parts":[[2020,9,22]],"date-time":"2020-09-22T00:00:00Z","timestamp":1600732800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"}],"funder":[{"DOI":"10.13039\/501100006144","name":"Kerala State Council for Science, Technology and Environment","doi-asserted-by":"publisher","award":["414\/2020\/KSCSTE"],"award-info":[{"award-number":["414\/2020\/KSCSTE"]}],"id":[{"id":"10.13039\/501100006144","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2020,11,6]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Corona virus disease (COVID-19) is a dangerous disease rapidly spreading all over the world today. Currently there are no treatment options for it. Drug repurposing studies explored the potency of antimalarial drugs, chloroquine and hydroxychloroquine, against SARS-CoV-2 virus. These drugs can inhibit the viral protease, called chymotrypsin-like cysteine protease, also known as Main protease (3CLpro); hence, we studied the binding efficiencies of 4-aminoquinoline and 8-aminoquinoline analogs of chloroquine. Six compounds furnished better binding energies than chloroquine and hydroxychloroquine. The interactions with the active site residues especially with Cys145 and His41, which are involved in catalytic diad for proteolysis, make these compounds potent main protease inhibitors. A regression model correlating binding energy and the molecular descriptors for chloroquine analogs was generated with R2 = 0.9039 and Q2 = 0.8848. This model was used to screen new analogs of primaquine and molecules from the Asinex compound library. The docking and regression analysis showed these analogs to be more potent inhibitors of 3CLpro than hydroxychloroquine and primaquine. The molecular dynamic simulations of the hits were carried out to determine the binding stabilities. Finally, we propose four compounds that show drug likeness toward SARS-CoV-2 that can be further validated through in vitro and in vivo studies.<\/jats:p>","DOI":"10.1021\/acs.jproteome.0c00683","type":"journal-article","created":{"date-parts":[[2020,9,22]],"date-time":"2020-09-22T10:04:22Z","timestamp":1600769062000},"page":"4706-4717","source":"Crossref","is-referenced-by-count":31,"title":["Theoretical Insights\ninto the Anti-SARS-CoV\u20112\nActivity of Chloroquine and Its Analogs and In Silico Screening of\nMain Protease Inhibitors"],"prefix":"10.1021","volume":"19","author":[{"given":"A. S.","family":"Achutha","sequence":"first","affiliation":[{"name":"Sree Narayana College , , , ,","place":["Kollam, Kerala, India, 691001"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5332-7806","authenticated-orcid":true,"given":"V. L.","family":"Pushpa","sequence":"additional","affiliation":[{"name":"Sree Narayana College , , , ,","place":["Kollam, Kerala, India, 691001"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Surendran","family":"Suchitra","sequence":"additional","affiliation":[{"name":"Sree Narayana College , , , ,","place":["Kollam, Kerala, India, 691001"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2020,9,22]]},"reference":[{"key":"2026081714255298100_cit1","doi-asserted-by":"publisher","first-page":"315","DOI":"10.1021\/acscentsci.0c00272","article-title":"Research\nand Development on Therapeutic Agents and\nVaccines for COVID-19 and Related Human Coronavirus Diseases","volume":"6","author":"Liu","year":"2020","journal-title":"ACS Cent. Sci."},{"issue":"4","key":"2026081714255298100_cit2","doi-asserted-by":"publisher","first-page":"3822","DOI":"10.1021\/acsnano.0c02624","article-title":"Diagnosing COVID-19:\nThe Disease\nand Tools for Detection","volume":"14","author":"Udugama","year":"2020","journal-title":"ACS Nano"},{"issue":"6","key":"2026081714255298100_cit3","doi-asserted-by":"publisher","first-page":"105948","DOI":"10.1016\/j.ijantimicag.2020.105948","article-title":"A Review of the 2019\nNovel Coronavirus (COVID-19) Based on Current Evidence","volume":"55","author":"Wang","year":"2020","journal-title":"Int. J. Antimicrob. Agents"},{"issue":"2","key":"2026081714255298100_cit4","doi-asserted-by":"publisher","first-page":"75","DOI":"10.1016\/j.tmrv.2020.02.003","article-title":"Coronavirus\nDisease 2019: Coronaviruses and Blood Safety","volume":"34","author":"Chang","year":"2020","journal-title":"Transfus. Med. Rev."},{"issue":"4","key":"2026081714255298100_cit5","doi-asserted-by":"publisher","first-page":"407","DOI":"10.1016\/j.dsx.2020.04.020","article-title":"Severe Acute Respiratory\nSyndrome Coronavirus 2 (SARS-CoV-2): An Overview of Viral Structure\nand Host Response","volume":"14","author":"Astuti","year":"2020","journal-title":"Diabetes Metab. Syndr."},{"key":"2026081714255298100_cit6","unstructured":"Coronavirus disease\n(COVID-19) Weekly Epidemiological Update and\nWeekly Operational Update; WHO, 2019. https:\/\/www.who.int\/emergencies\/diseases\/novel-coronavirus-2019\/situation-reports (accessed September 2, 2020)."},{"issue":"5","key":"2026081714255298100_cit7","doi-asserted-by":"publisher","first-page":"479","DOI":"10.1002\/jmv.25707","article-title":"Potential Interventions for Novel Coronavirus in China: A Systematic\nReview","volume":"92","author":"Zhang","year":"2020","journal-title":"J. Med. Virol."},{"issue":"4","key":"2026081714255298100_cit8","doi-asserted-by":"publisher","first-page":"313","DOI":"10.1016\/j.jpha.2020.03.009","article-title":"Structural\nBasis of SARS-CoV-2 3CLpro and Anti-COVID-19 Drug Discovery from Medicinal\nPlants","volume":"10","author":"Tahir\nul Qamar","year":"2020","journal-title":"J. Pharm. Anal."},{"issue":"14","key":"2026081714255298100_cit9","doi-asserted-by":"publisher","first-page":"6595","DOI":"10.1021\/acs.jmedchem.5b01461","article-title":"An Overview\nof Severe Acute Respiratory Syndrome-Coronavirus (SARS-CoV) 3CL Protease\nInhibitors: Peptidomimetics and Small Molecule Chemotherapy Department\nof Medicinal Chemistry, Tokyo University of Pharmacy and Life Sciences,\nTokyo","volume":"59","author":"Pillaiyar","year":"2016","journal-title":"J. Med. Chem."},{"key":"2026081714255298100_cit10","doi-asserted-by":"publisher","first-page":"289","DOI":"10.1038\/s41586-020-2223-y","article-title":"Structure of Mpro from\nCOVID-19 Virus and Discovery of Its Inhibitors","volume":"582","author":"Jin","year":"2020","journal-title":"Nature"},{"issue":"9","key":"2026081714255298100_cit11","doi-asserted-by":"publisher","first-page":"486","DOI":"10.1021\/acscatal.7b01505","article-title":"Distinct Roles of Catalytic Cysteine and Histidine\nin the Protease and Ligase Mechanisms of Human Legumain As Revealed\nby DFT-Based QM\/MM Simulations","volume":"7","author":"Elsasser","year":"2020","journal-title":"ACS Catal."},{"issue":"6","key":"2026081714255298100_cit12","doi-asserted-by":"publisher","first-page":"363","DOI":"10.1016\/j.tips.2020.03.006","article-title":"Ongoing Clinical Trials for the Management of the COVID-19\nPandemic","volume":"41","author":"Lythgoe","year":"2020","journal-title":"Trends Pharmacol. Sci."},{"issue":"3","key":"2026081714255298100_cit13","doi-asserted-by":"publisher","first-page":"241","DOI":"10.1016\/j.dsx.2020.03.011","article-title":"Chloroquine\nand Hydroxychloroquine in the Treatment of COVID-19 with or without\nDiabetes: A Systematic Search and a Narrative Review with a Special\nReference to India and Other Developing Countries","volume":"14","author":"Singh","year":"2020","journal-title":"J. Diabetes Metab. Syndr. Clin. Res. Rev."},{"issue":"4","key":"2026081714255298100_cit14","doi-asserted-by":"publisher","DOI":"10.1093\/ofid\/ofaa130","article-title":"Review:\nHydroxychloroquine and Chloroquine for Treatment of SARS-CoV-2 (COVID-19)","volume":"7","author":"Pastick","year":"2020","journal-title":"Open forum Infect. Dis."},{"issue":"5","key":"2026081714255298100_cit15","doi-asserted-by":"publisher","first-page":"105938","DOI":"10.1016\/j.ijantimicag.2020.105938","article-title":"New Insights on the\nAntiviral Effects of Chloroquine against Coronavirus: What to Expect\nfor COVID-19?","volume":"5","author":"Devaux","year":"2020","journal-title":"Int. J. Antimicrob. Agents"},{"issue":"4","key":"2026081714255298100_cit16","doi-asserted-by":"publisher","first-page":"297","DOI":"10.1016\/j.ijantimicag.2007.05.015","article-title":"Recycling\nof Chloroquine and Its\nHydroxyl Analogue to Face Bacterial, Fungal and Viral Infections in\nthe 21st Century","volume":"30","author":"Rolain","year":"2007","journal-title":"Int. J. Antimicrob. Agents"},{"issue":"16","key":"2026081714255298100_cit17","doi-asserted-by":"publisher","first-page":"6","DOI":"10.1038\/s41421-020-0156-0","article-title":"Hydroxychloroquine,\na Less Toxic Derivative of Chloroquine, Is Effective in Inhibiting\nSARS-CoV-2 Infection in Vitro","volume":"6","author":"Liu","year":"2020","journal-title":"Cell Discovery"},{"issue":"2","key":"2026081714255298100_cit18","first-page":"115","article-title":"Introducing New Antimalarial Analogues of Chloroquine\nand Amodiaquine: A Narrative Review","volume":"42","author":"Parhizgar","year":"2017","journal-title":"Iran. J.\nMed. Sci."},{"issue":"3","key":"2026081714255298100_cit19","doi-asserted-by":"publisher","first-page":"459","DOI":"10.1016\/j.ijpddr.2018.10.002","article-title":"Chloroquine Analogs as Antimalarial Candidates with\nPotent in Vitro and in Vivo Activity","volume":"8","author":"Aguiar","year":"2018","journal-title":"Int. J.\nParasitol.: Drugs Drug Resist."},{"issue":"6","key":"2026081714255298100_cit20","doi-asserted-by":"publisher","first-page":"1608","DOI":"10.1093\/jac\/dkv018","article-title":"Chloroquine\nAnalogues in Drug Discovery: New Directions of Uses, Mechanisms of\nActions and Toxic Manifestations from Malaria to Multifarious Diseases","volume":"70","author":"Al-Bari","year":"2015","journal-title":"J. Antimicrob. Chemother."},{"key":"2026081714255298100_cit21","unstructured":"PubChem. Database; National Center\nfor Biotechnology Information, 2020. https:\/\/pubchem.ncbi.nlm.nih.gov\/ (accessed April 17, 2021)."},{"issue":"D1","key":"2026081714255298100_cit22","doi-asserted-by":"publisher","first-page":"1102","DOI":"10.1093\/nar\/gky1033","article-title":"PubChem 2019 Update: Improved Access\nto Chemical Data","volume":"47","author":"Kim","year":"2019","journal-title":"Nucleic Acids Res."},{"issue":"1","key":"2026081714255298100_cit23","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1186\/1758-2946-4-17","article-title":"Avogadro: An Advanced Semantic Chemical\nEditor, Visualization, and Analysis Platform","volume":"4","author":"Hanwell","year":"2012","journal-title":"J. Cheminf."},{"key":"2026081714255298100_cit24","unstructured":"Avogadro: An Open-Source Molecular Builder and Visualization Tool.\nVersion 1.XX; Avogadro Chemistry, 2018. http:\/\/avogadro.cc\/ (accessed February 7, 2020)."},{"issue":"1","key":"2026081714255298100_cit25","doi-asserted-by":"publisher","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\nAcids Res."},{"issue":"15","key":"2026081714255298100_cit26","doi-asserted-by":"publisher","first-page":"2714","DOI":"10.1002\/elps.1150181505","article-title":"SWISS-MODEL and the Swiss-PdbViewer: An Environment\nfor Comparative Protein Modeling","volume":"18","author":"Guex","year":"1997","journal-title":"Electrophoresis"},{"key":"2026081714255298100_cit27","unstructured":"SwissPdb Viewer; Swiss Institute of Bioinformatics, 2019. http:\/\/www.expasy.org\/spdbv\/ (accessed June 1, 2019)."},{"issue":"16","key":"2026081714255298100_cit28","doi-asserted-by":"publisher","first-page":"2785","DOI":"10.1002\/jcc.21256","article-title":"Software News and Updates AutoDock4\nand AutoDockTools4: Automated Docking with Selective Receptor Flexibility","volume":"30","author":"Morris","year":"2009","journal-title":"J. Comput. Chem."},{"issue":"24","key":"2026081714255298100_cit29","doi-asserted-by":"publisher","first-page":"2121","DOI":"10.1002\/jcc.23361","article-title":"QSARINS: A\nNew Software for the Development, Analysis, and Validation of QSAR\nMLR Models","volume":"34","author":"Gramatica","year":"2013","journal-title":"J. Comput. Chem."},{"issue":"13","key":"2026081714255298100_cit30","doi-asserted-by":"publisher","first-page":"1036","DOI":"10.1002\/jcc.23576","article-title":"QSARINS-Chem:\nInsubria Datasets and\nNew QSAR\/QSPR Models for Environmental Pollutants in QSARINS","volume":"35","author":"Gramatica","year":"2014","journal-title":"J. Comput. Chem."},{"issue":"7","key":"2026081714255298100_cit31","doi-asserted-by":"publisher","first-page":"1466","DOI":"10.1002\/jcc.21707","article-title":"PaDEL-Descriptor:\nAn Open Source Software to Calculate Molecular Descriptors and Fingerprints","volume":"32","author":"Yap","year":"2011","journal-title":"J. Comput. Chem."},{"key":"2026081714255298100_cit32","doi-asserted-by":"publisher","first-page":"503","DOI":"10.1111\/cbdd.13667","article-title":"Comparative QSAR\nModel Generation Using Pyrazole Derivatives for Screening Janus Kinase-1\nInhibitors","volume":"95","author":"Sarithamol","year":"2020","journal-title":"Chem. Biol. Drug Des."},{"issue":"1","key":"2026081714255298100_cit33","doi-asserted-by":"publisher","first-page":"1166538","DOI":"10.1080\/23312009.2016.1166538","article-title":"Quantitative\nStructure Activity Relationship\nStudy of Anticonvulsant Activity of \u03b1 _ Substituted Acetamido-\nN-Benzylacetamide Derivatives","volume":"2","author":"Abdulfatai","year":"2016","journal-title":"Cogent Chem."},{"issue":"4","key":"2026081714255298100_cit34","doi-asserted-by":"publisher","first-page":"044130","DOI":"10.1063\/5.0014475","article-title":"Scalable Molecular Dynamics\non CPU and GPU Architectures with NAMD Scalable Molecular Dynamics\non CPU and GPU Architectures with NAMD","volume":"153","author":"Phillips","year":"2020","journal-title":"J. Chem.\nPhys."},{"issue":"11","key":"2026081714255298100_cit35","doi-asserted-by":"publisher","first-page":"1859","DOI":"10.1002\/jcc.20945","article-title":"CHARMM-GUI: A Web-Based Graphical\nUser Interface for CHARMM","volume":"29","author":"Jo","year":"2008","journal-title":"J. Comput. Chem."},{"issue":"21","key":"2026081714255298100_cit36","doi-asserted-by":"publisher","first-page":"1879","DOI":"10.1002\/jcc.24829","article-title":"CHARMM-GUI\nLigand Reader & Modeler for CHARMM Force Field Generation of Small\nMolecules","volume":"38","author":"Kim","year":"2017","journal-title":"J. Comput. Chem."},{"issue":"1","key":"2026081714255298100_cit37","doi-asserted-by":"publisher","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","article-title":"VMD: Visual\nMolecular Dynamics","volume":"14","author":"Humphrey","year":"1996","journal-title":"J. Mol. Graphics"},{"issue":"3","key":"2026081714255298100_cit38","doi-asserted-by":"publisher","first-page":"508","DOI":"10.5114\/aoms.2020.94567","article-title":"Research Paper\nState-of-the-Art Tools Unveil Potent Drug Targets amongst Clinically\nApproved Drugs to Inhibit Helicase in SARS-CoV-2","volume":"16","author":"Borgio","year":"2020","journal-title":"Arch. Med. Sci."},{"issue":"18","key":"2026081714255298100_cit39","doi-asserted-by":"publisher","first-page":"891","DOI":"10.6026\/97320630008891","article-title":"Physicochemical Characterization and Functional Analysis\nof Some Snake Venom Toxin Proteins and Related Non-Toxin Proteins\nof Other Chordates Abstract: Background:","volume":"8","author":"Panda","year":"2012","journal-title":"Bioinformation"},{"issue":"1","key":"2026081714255298100_cit40","doi-asserted-by":"publisher","first-page":"43","DOI":"10.22159\/ijcpr.2018v10i1.24704","article-title":"Genetic\nInvolvement of Interleukin 4 for Asthma and Identification of Potential\nPhytochemical Scaffold Through Molecular Docking Studies","volume":"10","author":"Sarithamol","year":"2018","journal-title":"Int. J. Curr. Pharm. Res."},{"issue":"5","key":"2026081714255298100_cit41","doi-asserted-by":"publisher","first-page":"582","DOI":"10.1110\/ps.041009005","article-title":"Understanding the\nRelationship between the Primary\nStructure of Proteins and Its Propensity to Be Soluble on Overexpression\nin Escherichia Coli","volume":"14","author":"Idicula-Thomas","year":"2005","journal-title":"Protein Sci."},{"key":"2026081714255298100_cit42","doi-asserted-by":"publisher","first-page":"289","DOI":"10.1038\/s41586-020-2223-y","article-title":"Structure of Mpro from\nCOVID-19 Virus and Discovery of Its Inhibitors","volume":"582","author":"Jin","year":"2020","journal-title":"Nature"},{"issue":"7","key":"2026081714255298100_cit43","doi-asserted-by":"publisher","first-page":"1787","DOI":"10.1021\/ci9000663","article-title":"Structure - Activity Relationship\nand Comparative Docking Studies for Cycloguanil Analogs as PfDHFR-TS\nInhibitors","volume":"49","author":"Sivaprakasam","year":"2009","journal-title":"J. Chem. Inf. Model."},{"issue":"8","key":"2026081714255298100_cit44","doi-asserted-by":"publisher","first-page":"675","DOI":"10.1016\/j.apjtb.2017.07.004","article-title":"Chalcone Analogue as Potent Anti-Malarial\nCompounds\nagainst Plasmodium Falciparum: Synthesis, Biological Evaluation, and\nDocking Simulation Study","volume":"7","author":"Syahri","year":"2017","journal-title":"Asian Pac. J. Trop.\nBiomed."},{"key":"2026081714255298100_cit45","first-page":"765","volume-title":"Organic Chemistry","author":"Morrison","year":"2011"},{"issue":"1","key":"2026081714255298100_cit46","doi-asserted-by":"publisher","first-page":"357","DOI":"10.1006\/jmbi.2000.4473","article-title":"C-h...Pi-Interactions\nin Proteins","volume":"307","author":"Brandl","year":"2001","journal-title":"J. Mol. Biol."},{"issue":"2","key":"2026081714255298100_cit47","doi-asserted-by":"publisher","first-page":"290","DOI":"10.1038\/cr.2008.15","article-title":"SARS Coronavirus Entry\ninto Host\nCells through a Novel Clathrin- and Caveolae-Independent Endocytic\nPathway","volume":"18","author":"Wang","year":"2008","journal-title":"Cell Res."},{"issue":"11","key":"2026081714255298100_cit48","doi-asserted-by":"publisher","first-page":"5642","DOI":"10.1128\/JVI.78.11.5642-5650.2004","article-title":"PH-Dependent Entry\nof Severe Acute Respiratory Syndrome Coronavirus Is Mediated by the\nSpike Glycoprotein and Enhanced by Dendritic Cell Transfer through\nDC-SIGN","volume":"78","author":"Yang","year":"2004","journal-title":"J. Virol."},{"issue":"2","key":"2026081714255298100_cit49","doi-asserted-by":"publisher","first-page":"CD008152","DOI":"10.1002\/14651858.CD008152.pub5","article-title":"Primaquine or Other\n8-Aminoquinolines for Reducing Plasmodium Falciparum Transmission","volume":"2","author":"Graves","year":"2018","journal-title":"Cochrane database Syst. Rev."},{"issue":"9","key":"2026081714255298100_cit50","doi-asserted-by":"publisher","first-page":"1336","DOI":"10.1086\/424663","article-title":"Primaquine Therapy\nfor Malaria","volume":"39","author":"Baird","year":"2004","journal-title":"Clin. Infect. Dis."},{"issue":"3","key":"2026081714255298100_cit51","doi-asserted-by":"publisher","first-page":"1","DOI":"10.2174\/1386207321666180213092352","article-title":"QSAR Analysis for\nAntioxidant Activity of Dipicolinic Acid Derivatives","volume":"21","author":"Rastija","year":"2018","journal-title":"Comb. Chem. High Throughput Screening"},{"issue":"3","key":"2026081714255298100_cit52","doi-asserted-by":"publisher","first-page":"e01304","DOI":"10.1016\/j.heliyon.2019.e01304","article-title":"QSAR Study of Anti-Human African\nTrypanosomiasis Activity\nfor 2-Phenylimidazopyridines Derivatives Using DFT and Lipinski\u2019s\nDescriptors","volume":"5","author":"Chtita","year":"2019","journal-title":"Heliyon"},{"key":"2026081714255298100_cit53","first-page":"942","article-title":"QSAR with\nElectro Topological State\nAtom Index: Antialirenergic Activi Ty of N, N-Dimethyl-2-Bromo-2-Phenylethylamines","volume":"38","author":"Roy","year":"1999","journal-title":"Indian Jounal Chem."},{"key":"2026081714255298100_cit54","doi-asserted-by":"publisher","first-page":"367","DOI":"10.1002\/9780470125793.ch9","article-title":"The Molecular Connectivity Chi Indexes and Kappa Shape\nIndexes in Structure-Property Modeling","volume":"2","author":"Hall","year":"2007","journal-title":"Reviews\nin Computational Chemistry"},{"issue":"12","key":"2026081714255298100_cit55","doi-asserted-by":"publisher","first-page":"4977","DOI":"10.1021\/jm4004285","article-title":"QSAR Modeling: Where\nHave You Been ? Where Are You Going To ?","volume":"57","author":"Cherkasov","year":"2014","journal-title":"J.\nMed. Chem."},{"key":"2026081714255298100_cit56","doi-asserted-by":"publisher","first-page":"1466","DOI":"10.1002\/jcc.21707","article-title":"PaDEL-Descriptor:\nAn open source software to calculate molecular descriptors and fingerprints","volume":"32","author":"Yap","year":"2013","journal-title":"J. Comput. Chem."},{"issue":"3","key":"2026081714255298100_cit57","first-page":"135","article-title":"Investigation of 5,6-Dihydro-2-Pyrones\nDerivatives as Potent Anti-HIV Agents Inhibitors","volume":"5","author":"Edache","year":"2015","journal-title":"J. Comput. Methods Mol. Des."},{"key":"2026081714255298100_cit58","doi-asserted-by":"publisher","first-page":"679","DOI":"10.1002\/minf.201400119","article-title":"Quantitative\nRegression Models for the Prediction of Chemical Properties by an\nEfficient Workflow","volume":"34","author":"Yin","year":"2015","journal-title":"Mol. Inf."},{"issue":"5","key":"2026081714255298100_cit59","doi-asserted-by":"publisher","first-page":"1003","DOI":"10.1016\/j.bmc.2003.12.029","article-title":"Synthesis and Blood-Schizontocidal\nAntimalarial Activities of 2-Substituted\/2, 5-Disubstituted-8-Quinolinamines\nand Some of Their Amino Acid Conjugates","volume":"12","author":"Jain","year":"2004","journal-title":"Bioorg.\nMed. Chem."},{"key":"2026081714255298100_cit60","doi-asserted-by":"publisher","first-page":"285","DOI":"10.1021\/jm0304562","article-title":"Discovery of a Bulky 2- Tert -Butyl\nGroup Containing Primaquine Analogue\nThat Exhibits Potent Blood-Schizontocidal Antimalarial Activities\nand Complete Elimination of Methemoglobin Toxicity","volume":"47","author":"Jain","year":"2004","journal-title":"J. Med. Chem."},{"issue":"4","key":"2026081714255298100_cit61","doi-asserted-by":"publisher","first-page":"932","DOI":"10.1093\/infdis\/169.4.932","article-title":"Blood Stage\nAntimalarial Efficacy of Primaquine in Plasmodium Vivax Malaria","volume":"169","author":"Pukrittayakamee","year":"1994","journal-title":"J. Infect. Dis."},{"issue":"5","key":"2026081714255298100_cit62","doi-asserted-by":"publisher","first-page":"1842","DOI":"10.1021\/jacs.6b08415","article-title":"Insights into Thiol-Aromatic\nInteractions:\nA Stereoelectronic Basis for S - H\/\u03c0 Interactions","volume":"139","author":"Forbes","year":"2017","journal-title":"J. Am. Chem. Soc."},{"issue":"6","key":"2026081714255298100_cit63","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0234215","article-title":"Docking Studies\nand Molecular Dynamics\nSimulations of the Binding Characteristics of Waldiomycin and Its\nMethyl Ester Analog to Staphylococcus Aureus Histidine Kinase","volume":"15","author":"Radwan","year":"2020","journal-title":"PLoS One"},{"issue":"4","key":"2026081714255298100_cit64","doi-asserted-by":"publisher","first-page":"845","DOI":"10.1007\/s11030-018-09913-4","article-title":"Understanding the Structural\nFeatures\nof JAK2 Inhibitors: A Combined 3D-QSAR, DFT and Molecular Dynamics\nStudy","volume":"24","author":"Babu","year":"2019","journal-title":"Mol. Diversity"},{"issue":"3","key":"2026081714255298100_cit65","doi-asserted-by":"publisher","first-page":"414","DOI":"10.4103\/0973-1296.168947","article-title":"Molecular Docking and\nMolecular Dynamics to Identify a Novel Human Immunodeficiency Virus\nInhibitor from Alkaloids of Toddalia Asiatica","volume":"11","author":"Priya","year":"2015","journal-title":"Pharmacogn. Mag."},{"issue":"14","key":"2026081714255298100_cit66","doi-asserted-by":"publisher","first-page":"4325","DOI":"10.1080\/07391102.2019.1674695","article-title":"Molecular Docking and Molecular Dynamics Simulation\nStudies to Identify Potent AURKA Inhibitors: Assessing the Performance\nof Density Functional Theory, MM-GBSA and Mass Action Kinetics Calculations","volume":"38","author":"Chinnasamy","year":"2020","journal-title":"J. Biomol. Struct. Dyn."}],"container-title":["Journal of Proteome Research"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jproteome.0c00683","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/jprobs\/article-pdf\/19\/11\/4706\/14423503\/pr0c00683.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/jprobs\/article-pdf\/19\/11\/4706\/14423503\/pr0c00683.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,8,17]],"date-time":"2026-08-17T18:31:56Z","timestamp":1786991516000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/jprobs\/article\/19\/11\/4706\/1383626\/Theoretical-Insights-into-the-Anti-SARS-CoV-2"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,9,22]]},"references-count":66,"journal-issue":{"issue":"11","published-online":{"date-parts":[[2020,9,22]]},"published-print":{"date-parts":[[2020,11,6]]}},"URL":"https:\/\/doi.org\/10.1021\/acs.jproteome.0c00683","relation":{},"ISSN":["1535-3893","1535-3907"],"issn-type":[{"value":"1535-3893","type":"print"},{"value":"1535-3907","type":"electronic"}],"subject":[],"published":{"date-parts":[[2020,9,22]]}}}