{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,5]],"date-time":"2026-08-05T01:06:40Z","timestamp":1785892000369,"version":"3.56.0"},"reference-count":82,"publisher":"Public Library of Science (PLoS)","issue":"10","license":[{"start":{"date-parts":[[2025,10,31]],"date-time":"2025-10-31T00:00:00Z","timestamp":1761868800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":["www.plosone.org"],"crossmark-restriction":false},"short-container-title":["PLoS One"],"abstract":"<jats:p>\n                    <jats:italic>\n                      <jats:italic>Fusarium solani<\/jats:italic>\n                    <\/jats:italic>\n                    , an Ascomycota filamentous fungus species, causes shell disease or mycotic infections in wild and farmed shrimps. It causes black gill disease in shrimps, which has no specific treatments, so cutting-edge pharmaceutical research to prevent glutamine synthetase is needed to stop it and reduce its negative effects on aquaculture productivity and health.\n                    <jats:italic>\n                      <jats:italic>In silico<\/jats:italic>\n                    <\/jats:italic>\n                    drug design has been evaluated as an innovative treatment for black gill disease in shrimps caused by\n                    <jats:italic>\n                      <jats:italic>F. solani<\/jats:italic>\n                    <\/jats:italic>\n                    . Initially, molecular docking targeted the Glutamine synthetase (AF-Q9UUN6-F1-v4), utilising a set of 1,191 seaweed metabolites found in the Seaweed metabolite database (SWMD). The three lead compounds, CID: 359 (Phloroglucinol), 11640528 ((6E,10E,14E)-16-(2,5-dihydroxy-3-methylphenyl)-2-hydroxy-2,6,10,14-tetramethyl hexadeca-6,10,14-trien-3-one), and 8768 (Protocatechualdehyde), have binding affinities of \u22125.752, \u22125.374, and \u22125.102 kcal\/mol, with negative binding free energies of \u221216.27, \u221248.99, and \u221227.48 kcal\/mol, respectively. Additionally, they have excellent ADMET properties, making them safe and effective, whereas HOMO-LUMO and QSAR studies suggest thermodynamic stability and biological activity, notably antifungal efficacy. The compounds were subsequently assessed to verify their durability and binding affinity to the target protein by conducting an MD simulation analysis. In the MD simulation, the ligands evaluated in this study exhibited notable robustness of the proteins\u2019 binding site when complexed with CID: 8768, which suggests a strong interaction between the target and lead compound. Consequently, the compound obtained from the seaweed\n                    <jats:italic>\n                      <jats:italic>Polysiphonia lanosa<\/jats:italic>\n                    <\/jats:italic>\n                    may inhibit the fungal activity of\n                    <jats:italic>\n                      <jats:italic>F. solani<\/jats:italic>\n                    <\/jats:italic>\n                    glutamine synthetase protein, revealing that the compound might be an effective novel therapeutic candidate.\n                  <\/jats:p>","DOI":"10.1371\/journal.pone.0336107","type":"journal-article","created":{"date-parts":[[2025,10,31]],"date-time":"2025-10-31T17:59:31Z","timestamp":1761933571000},"page":"e0336107","update-policy":"https:\/\/doi.org\/10.1371\/journal.pone.corrections_policy","source":"Crossref","is-referenced-by-count":4,"title":["From sea to cure: Discovery of marine-derived therapeutics against Fusarium solani in shrimps for enhancing aquaculture sustainability"],"prefix":"10.1371","volume":"20","author":[{"given":"Abdullah Al","family":"Siam","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Avijit Kumer","family":"Paul","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0008-9020-9989","authenticated-orcid":true,"given":"Shanjida Akter","family":"Joyoti","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Md. 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Observations on the pathogenesis Fusarium solani, in the California brown Penaeus californiensis of the imperfect fungus, shrimp. 1984;303:292\u2013303.","DOI":"10.1016\/0022-2011(84)90027-2"},{"issue":"3","key":"pone.0336107.ref010","doi-asserted-by":"crossref","first-page":"1836","DOI":"10.1111\/raq.12412","article-title":"Biofloc technology as a promising tool to improve aquaculture production","volume":"12","author":"MH Khanjani","year":"2020","journal-title":"Rev Aquac"},{"issue":"4","key":"pone.0336107.ref011","doi-asserted-by":"crossref","first-page":"626","DOI":"10.1016\/j.aaf.2022.10.002","article-title":"Black gill disease in Litopenaeus vannamei made by various agents","volume":"9","author":"MK Pazir","year":"2024","journal-title":"Aquac Fish"},{"key":"pone.0336107.ref012","volume-title":"The state of world fisheries and aquaculture 2020; opportunities and challenges","author":"FAO","year":"2020"},{"issue":"2","key":"pone.0336107.ref013","doi-asserted-by":"crossref","first-page":"145","DOI":"10.1007\/BF00436066","article-title":"Fusariosis in the shrimp Penaeus semisulcatus cultured in Israel","volume":"108","author":"A Colorni","year":"1989","journal-title":"Mycopathologia"},{"issue":"10","key":"pone.0336107.ref014","article-title":"Transcriptome analysis of the hepatopancreas in the pacific white shrimp (Litopenaeus vannamei) under acute ammonia stress","volume":"11","author":"X Lu","year":"2016","journal-title":"PLoS One"},{"issue":"4","key":"pone.0336107.ref015","doi-asserted-by":"crossref","first-page":"2194","DOI":"10.1111\/raq.12429","article-title":"Effects of ammonia on shrimp physiology and immunity: a review","volume":"12","author":"M Zhao","year":"2020","journal-title":"Rev Aquac"},{"issue":"6","key":"pone.0336107.ref016","doi-asserted-by":"crossref","first-page":"2186","DOI":"10.1128\/JCM.00120-06","article-title":"Members of the Fusarium solani species complex that cause infections in both humans and plants are common in the environment","volume":"44","author":"N Zhang","year":"2006","journal-title":"J Clin Microbiol"},{"key":"pone.0336107.ref017","doi-asserted-by":"crossref","first-page":"1432339","DOI":"10.3389\/ffunb.2025.1432339","article-title":"Dispensable genome and segmental duplications drive the genome plasticity in Fusarium solani","volume":"6","author":"A Navasca","year":"2025","journal-title":"Front Fungal Biol"},{"issue":"10","key":"pone.0336107.ref018","doi-asserted-by":"crossref","first-page":"2443","DOI":"10.1063\/1.1734046","article-title":"Theory for zero-field splittings in aromatic hydrocarbons. III","volume":"39","author":"SA Boorstein","year":"1963","journal-title":"J Chem Phys"},{"key":"pone.0336107.ref019","unstructured":"Balakrishnan G, et al. Growth of cultured white leg shrimp Litopenaeus vannamei (Boone 1931) in different stocking density. 2011."},{"issue":"11","key":"pone.0336107.ref020","doi-asserted-by":"crossref","first-page":"1564","DOI":"10.3390\/nu10111564","article-title":"Glutamine: metabolism and immune function, supplementation and clinical translation","volume":"10","author":"V Cruzat","year":"2018","journal-title":"Nutrients"},{"issue":"12","key":"pone.0336107.ref021","doi-asserted-by":"crossref","first-page":"822","DOI":"10.3390\/toxins14120822","article-title":"Glutamine synthetase contributes to the regulation of growth, conidiation, sclerotia development, and resistance to oxidative stress in the fungus Aspergillus flavus","volume":"14","author":"S Wang","year":"2022","journal-title":"Toxins (Basel)"},{"key":"pone.0336107.ref022","doi-asserted-by":"crossref","unstructured":"Nemec S, Phelps D, Baker R. Effects of dihydrofusarubin and isomarticin from Fusarium solani on carbohydrate status and metabolism of rough lemon seedlings. 1989;(4).","DOI":"10.1094\/Phyto-79-700"},{"issue":"20","key":"pone.0336107.ref023","doi-asserted-by":"crossref","first-page":"5826","DOI":"10.1128\/JB.183.20.5826-5833.2001","article-title":"Role of glutamine synthetase in nitrogen metabolite repression in Aspergillus nidulans","volume":"183","author":"S Margelis","year":"2001","journal-title":"J Bacteriol"},{"key":"pone.0336107.ref024","doi-asserted-by":"crossref","first-page":"373","DOI":"10.1146\/annurev.arplant.55.031903.141701","article-title":"Reactive oxygen species: metabolism, oxidative stress, and signal transduction","volume":"55","author":"K Apel","year":"2004","journal-title":"Annu Rev Plant Biol"},{"key":"pone.0336107.ref025","doi-asserted-by":"crossref","first-page":"103","DOI":"10.1016\/S1011-1344(01)00207-X","article-title":"Photosensitized oxidation of membrane lipids: reaction pathways, cytotoxic effects, and cytoprotective mechanisms","volume":"63","author":"AW Girotti","year":"2001","journal-title":"J Photochem Photobiol B"},{"key":"pone.0336107.ref026","doi-asserted-by":"crossref","first-page":"866452","DOI":"10.3389\/fcimb.2022.866452","article-title":"In vitro antiviral activity of potential medicinal plant extracts against dengue and chikungunya viruses","volume":"12","author":"K Alagarasu","year":"2022","journal-title":"Front Cell Infect Microbiol"},{"key":"pone.0336107.ref027","doi-asserted-by":"crossref","first-page":"100623","DOI":"10.1016\/j.biteb.2020.100623","article-title":"Antiviral activity of sulfated polysaccharides from marine algae and its application in combating COVID-19: Mini review","volume":"13","author":"N Hans","year":"2021","journal-title":"Bioresour Technol Rep"},{"issue":"11","key":"pone.0336107.ref028","doi-asserted-by":"crossref","first-page":"4285","DOI":"10.3390\/molecules28114285","article-title":"Seaweeds and corals from the Brazilian coast: review on biotechnological potential and environmental aspects","volume":"28","author":"GS Dos Santos","year":"2023","journal-title":"Molecules"},{"issue":"5","key":"pone.0336107.ref029","doi-asserted-by":"crossref","first-page":"245","DOI":"10.3390\/md19050245","article-title":"Environmental impact on seaweed phenolic production and activity: an important step for compound exploitation","volume":"19","author":"S Lomartire","year":"2021","journal-title":"Mar Drugs"},{"issue":"16","key":"pone.0336107.ref030","doi-asserted-by":"crossref","first-page":"4961","DOI":"10.3390\/molecules26164961","article-title":"Pharmacophore-based virtual screening, quantum mechanics calculations, and molecular dynamics simulation approaches identified potential natural antiviral drug candidates against MERS-CoV S1-NTD","volume":"26","author":"TA Bouback","year":"2021","journal-title":"Molecules"},{"issue":"1","key":"pone.0336107.ref031","doi-asserted-by":"crossref","first-page":"281","DOI":"10.1021\/acs.jctc.5b00864","article-title":"OPLS3: a force field providing broad coverage of drug-like small molecules and proteins","volume":"12","author":"E Harder","year":"2016","journal-title":"J Chem Theory Comput"},{"issue":"3","key":"pone.0336107.ref032","doi-asserted-by":"crossref","first-page":"1863","DOI":"10.1021\/acs.jctc.8b01026","article-title":"OPLS3e: extending force field coverage for drug-like small molecules","volume":"15","author":"K Roos","year":"2019","journal-title":"J Chem Theory Comput"},{"key":"pone.0336107.ref033","doi-asserted-by":"crossref","first-page":"204","DOI":"10.1016\/j.antiviral.2015.10.014","article-title":"A computational chemistry perspective on the current status and future direction of hepatitis B antiviral drug discovery","volume":"123","author":"D Morgnanesi","year":"2015","journal-title":"Antiviral Res"},{"issue":"1","key":"pone.0336107.ref034","doi-asserted-by":"crossref","first-page":"75","DOI":"10.1007\/s12551-013-0130-2","article-title":"Receptor-ligand molecular docking","volume":"6","author":"IA Guedes","year":"2014","journal-title":"Biophys Rev"},{"key":"pone.0336107.ref035","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/B978-0-12-801238-3.62154-2","article-title":"Pharmacokinetics.","volume-title":"Reference module in biomedical sciences","author":"SA Saghir","year":"2018"},{"issue":"12","key":"pone.0336107.ref036","doi-asserted-by":"crossref","first-page":"1399","DOI":"10.1177\/009127000004001211","article-title":"Pharmacokinetic\/pharmacodynamic modeling in drug research and development","volume":"40","author":"H Derendorf","year":"2000","journal-title":"J Clin Pharmacol"},{"issue":"12","key":"pone.0336107.ref037","doi-asserted-by":"crossref","DOI":"10.1371\/journal.pone.0310802","article-title":"Nature\u2019s defense against emerging neurodegenerative threats: dynamic simulation, PCA, DCCM identified potential plant-based antiviral lead targeting borna disease virus nucleoprotein","volume":"19","author":"NH Siddiquee","year":"2024","journal-title":"PLoS One"},{"issue":"4","key":"pone.0336107.ref038","doi-asserted-by":"crossref","first-page":"317","DOI":"10.1038\/s41573-022-00633-x","article-title":"The evolving role of investigative toxicology in the pharmaceutical industry","volume":"22","author":"F Pognan","year":"2023","journal-title":"Nat Rev Drug Discov"},{"issue":"9","key":"pone.0336107.ref039","doi-asserted-by":"crossref","first-page":"4066","DOI":"10.1021\/acs.jmedchem.5b00104","article-title":"pkCSM: predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures","volume":"58","author":"DEV Pires","year":"2015","journal-title":"J Med Chem"},{"issue":"1","key":"pone.0336107.ref040","doi-asserted-by":"crossref","first-page":"201","DOI":"10.1021\/ci300425v","article-title":"MM\/GBSA binding energy prediction on the PDBbind data set: successes, failures, and directions for further improvement","volume":"53","author":"PA Greenidge","year":"2013","journal-title":"J Chem Inf Model"},{"issue":"4","key":"pone.0336107.ref041","doi-asserted-by":"crossref","DOI":"10.1371\/journal.pone.0321902","article-title":"Molecular activity of bioactive phytocompounds for inhibiting host cell attachment and membrane fusion interacting with West Nile Virus envelope glycoprotein","volume":"20","author":"NH Siddiquee","year":"2025","journal-title":"PLoS One"},{"key":"pone.0336107.ref042","doi-asserted-by":"crossref","first-page":"101486","DOI":"10.1016\/j.imu.2024.101486","article-title":"Unveiling the antiviral activity of 2\u2032,3,5,7-Tetrahydroxyflavanone as potential inhibitor of chikungunya virus envelope glycoprotein","volume":"47","author":"NH Siddiquee","year":"2024","journal-title":"Inform Med Unlocked"},{"issue":"1","key":"pone.0336107.ref043","doi-asserted-by":"crossref","first-page":"71","DOI":"10.1007\/s40199-019-00243-w","article-title":"Optimization of structures, biochemical properties of ketorolac and its degradation products based on computational studies","volume":"27","author":"M Uzzaman","year":"2019","journal-title":"Daru"},{"issue":"1","key":"pone.0336107.ref044","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/s40203-020-0053-0","article-title":"Structural modification of aspirin to design a new potential cyclooxygenase (COX-2) inhibitors","volume":"8","author":"M Uzzaman","year":"2020","journal-title":"In Silico Pharmacol"},{"issue":"11","key":"pone.0336107.ref045","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/s42452-019-1442-z","article-title":"Molecular docking, dynamics simulation and ADMET prediction of Acetaminophen 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and hardness correlated with molecular orbital theory","volume":"83","author":"RG Pearson","year":"1986","journal-title":"Proc Natl Acad Sci U S A"},{"issue":"9","key":"pone.0336107.ref049","doi-asserted-by":"crossref","DOI":"10.1371\/journal.pone.0331438","article-title":"Cheminformatics-based screening and evaluation of phytochemicals as CDK2 inhibitors in colorectal cancer therapy","volume":"20","author":"N Tabassum","year":"2025","journal-title":"PLoS One"},{"key":"pone.0336107.ref050","doi-asserted-by":"crossref","first-page":"105850","DOI":"10.1016\/j.bioorg.2022.105850","article-title":"Synthesis, antimicrobial, molecular docking and molecular dynamics studies of lauroyl thymidine analogs against SARS-CoV-2: POM study and identification of the pharmacophore sites","volume":"125","author":"M Anowar Hosen","year":"2022","journal-title":"Bioorg Chem"},{"issue":"3","key":"pone.0336107.ref051","first-page":"1","article-title":"Application advances of deep learning methods for de novo drug design and molecular dynamics simulation","volume":"12","author":"Q Bai","year":"2021","journal-title":"WIREs Comput Mol Sci"},{"issue":"9","key":"pone.0336107.ref052","doi-asserted-by":"crossref","first-page":"1693","DOI":"10.1016\/j.drudis.2020.06.023","article-title":"The rise of molecular simulations in fragment-based drug design (FBDD): an overview","volume":"25","author":"M Bissaro","year":"2020","journal-title":"Drug Discov Today"},{"issue":"6","key":"pone.0336107.ref053","doi-asserted-by":"crossref","first-page":"297","DOI":"10.1021\/acscombsci.0c00058","article-title":"Targeting the dimerization of the main protease of coronaviruses: a potential broad-spectrum therapeutic strategy","volume":"22","author":"B Goyal","year":"2020","journal-title":"ACS Comb Sci"},{"key":"pone.0336107.ref054","doi-asserted-by":"crossref","first-page":"101458","DOI":"10.1016\/j.imu.2024.101458","article-title":"In-silico identification of novel natural drug leads against the Ebola virus VP40 protein: a promising approach for developing new antiviral therapeutics","volume":"45","author":"NH Siddiquee","year":"2024","journal-title":"Inform Med Unlocked"},{"issue":"5","key":"pone.0336107.ref055","doi-asserted-by":"crossref","DOI":"10.1093\/bib\/bbab098","article-title":"Pharmacoinformatics and molecular dynamics simulation-based phytochemical screening of neem plant (Azadiractha indica) against human cancer by targeting MCM7 protein","volume":"22","author":"F Ahammad","year":"2021","journal-title":"Brief Bioinform"},{"issue":"4","key":"pone.0336107.ref056","doi-asserted-by":"crossref","first-page":"1341","DOI":"10.3892\/or.2014.3355","article-title":"Phloroglucinol induces apoptosis via apoptotic signaling pathways in HT-29 colon cancer cells","volume":"32","author":"M-H Kang","year":"2014","journal-title":"Oncol Rep"},{"issue":"16","key":"pone.0336107.ref057","doi-asserted-by":"crossref","first-page":"4817","DOI":"10.1021\/acs.jafc.2c00532","article-title":"Phloroglucinol and its derivatives: antimicrobial properties toward microbial pathogens","volume":"70","author":"F Khan","year":"2022","journal-title":"J Agric Food Chem"},{"issue":"6","key":"pone.0336107.ref058","doi-asserted-by":"crossref","first-page":"3561","DOI":"10.1007\/s10811-016-0851-2","article-title":"Structural characterization and comparative biomedical properties of phloroglucinol from Indian brown seaweeds","volume":"28","author":"R Karthik","year":"2016","journal-title":"J Appl Phycol"},{"issue":"9","key":"pone.0336107.ref059","doi-asserted-by":"crossref","first-page":"1159","DOI":"10.1248\/cpb.53.1159","article-title":"New plastoquinones isolated from the brown alga, Sargassum micracanthum","volume":"53","author":"J Mori","year":"2005","journal-title":"Chem Pharm Bull (Tokyo)"},{"issue":"8","key":"pone.0336107.ref060","doi-asserted-by":"crossref","first-page":"361","DOI":"10.6026\/97320630005361","article-title":"Seaweed metabolite database (SWMD): a database of natural compounds from marine algae","volume":"5","author":"GDJ Davis","year":"2011","journal-title":"Bioinformation"},{"issue":"2","key":"pone.0336107.ref061","doi-asserted-by":"crossref","first-page":"250","DOI":"10.1016\/j.phytochem.2008.12.007","article-title":"Meroditerpenoids from the southern Australian marine brown alga Sargassum fallax","volume":"70","author":"P Reddy","year":"2009","journal-title":"Phytochemistry"},{"issue":"42","key":"pone.0336107.ref062","doi-asserted-by":"crossref","first-page":"24951","DOI":"10.1039\/D0RA03576A","article-title":"Pharmacological and natural products diversity of the brown algae genus Sargassum","volume":"10","author":"MI Rushdi","year":"2020","journal-title":"RSC Adv"},{"key":"pone.0336107.ref063","unstructured":"Saengkhae C, Premsuriya Y, Srivibool R, Praiboon J. Sensitization of human carcinoma of nasopharynx cells to doxorubicin and induction of apoptosis by Sargassum baccularia lipophilic fraction. 2015;12(6):515\u201325."},{"issue":"9","key":"pone.0336107.ref064","doi-asserted-by":"crossref","first-page":"1445","DOI":"10.1021\/np0305268","article-title":"In-vitro cytotoxic activities of the major bromophenols of the red alga Polysiphonia lanosa and some novel synthetic isomers","volume":"67","author":"NA Shoeib","year":"2004","journal-title":"J Nat Prod"},{"issue":"6","key":"pone.0336107.ref065","doi-asserted-by":"crossref","first-page":"1055","DOI":"10.3390\/antiox11061055","article-title":"Phlorotannins of the Brown Algae Sargassum vulgare from the Mediterranean Sea Coast","volume":"11","author":"A Chouh","year":"2022","journal-title":"Antioxidants (Basel)"},{"issue":"6","key":"pone.0336107.ref066","doi-asserted-by":"crossref","first-page":"13548","DOI":"10.3390\/ijms160613548","article-title":"Anti-angiogenic properties of BDDPM, a bromophenol from marine red alga rhodomela confervoides, with multi receptor tyrosine kinase inhibition effects","volume":"16","author":"S Wang","year":"2015","journal-title":"Int J Mol Sci"},{"key":"pone.0336107.ref067","doi-asserted-by":"crossref","first-page":"106892","DOI":"10.1016\/j.micpath.2024.106892","article-title":"Cheminformatics-based analysis identified (Z)-2-(2,5-dimethoxy benzylidene)-6-(2-(4-methoxyphenyl)-2-oxoethoxy) benzofuran-3(2H)-one as an inhibitor of Marburg replication by interacting with NP","volume":"195","author":"NH Siddiquee","year":"2024","journal-title":"Microb Pathog"},{"key":"pone.0336107.ref068","doi-asserted-by":"crossref","first-page":"100677","DOI":"10.1016\/j.imu.2021.100677","article-title":"Structure-based design of new diclofenac: Physicochemical, spectral, molecular docking, dynamics simulation and ADMET studies","volume":"25","author":"M Uzzaman","year":"2021","journal-title":"Inform Med Unlocked"},{"key":"pone.0336107.ref069","first-page":"340","article-title":"Pass-assisted prediction of biological activity spectra of methanolic extract of Gymnopilus junonius, a wild mushroom from southern Western Ghats, India","volume":"5","author":"V Ragupahi","year":"2018","journal-title":"Eur J Pharm Med Res"},{"issue":"6","key":"pone.0336107.ref070","doi-asserted-by":"crossref","DOI":"10.1371\/journal.pone.0303784","article-title":"Unrevealing the multitargeted potency of 3-1-BCMIYPPA against lung cancer structural maintenance and suppression proteins through pharmacokinetics, QM-DFT, and multiscale MD simulation studies","volume":"19","author":"MA Alshehri","year":"2024","journal-title":"PLoS One"},{"issue":"62","key":"pone.0336107.ref071","doi-asserted-by":"crossref","first-page":"37707","DOI":"10.1039\/D0RA06379G","article-title":"Ilimaquinone (marine sponge metabolite) as a novel inhibitor of SARS-CoV-2 key target proteins in comparison with suggested COVID-19 drugs: designing, docking and molecular dynamics simulation study","volume":"10","author":"M Surti","year":"2020","journal-title":"RSC Adv"},{"key":"pone.0336107.ref072","doi-asserted-by":"crossref","first-page":"1206816","DOI":"10.3389\/fmicb.2023.1206816","article-title":"Novel computational and drug design strategies for inhibition of monkeypox virus and Babesia microti: molecular docking, molecular dynamic simulation and drug design approach by natural compounds","volume":"14","author":"S Akash","year":"2023","journal-title":"Front Microbiol"},{"key":"pone.0336107.ref073","doi-asserted-by":"crossref","first-page":"118901","DOI":"10.1016\/j.molliq.2022.118901","article-title":"Molecular dynamics simulation approach for discovering potential inhibitors against SARS-CoV-2: a structural review","volume":"354","author":"S Ghahremanian","year":"2022","journal-title":"J Mol Liq"},{"issue":"1","key":"pone.0336107.ref074","doi-asserted-by":"crossref","first-page":"18","DOI":"10.3390\/computation12010018","article-title":"Computer aided structure-based drug design of novel SARS-CoV-2 main protease inhibitors: molecular docking and molecular dynamics study","volume":"12","author":"DS Kolybalov","year":"2024","journal-title":"Computation"},{"issue":"3","key":"pone.0336107.ref075","doi-asserted-by":"crossref","first-page":"1037","DOI":"10.1080\/07391102.2020.1821780","article-title":"Molecular dynamic mechanism(s) of inhibition of bioactive antiviral phytochemical compounds targeting cytochrome P450 3A4 and P-glycoprotein","volume":"40","author":"I Kehinde","year":"2022","journal-title":"J Biomol Struct Dyn"},{"issue":"8","key":"pone.0336107.ref076","doi-asserted-by":"crossref","first-page":"2401","DOI":"10.3390\/molecules27082401","article-title":"Antiviral efficacy of selected natural phytochemicals against SARS-CoV-2 spike glycoprotein using structure-based drug designing","volume":"27","author":"BH Aloufi","year":"2022","journal-title":"Molecules"},{"issue":"7","key":"pone.0336107.ref077","doi-asserted-by":"crossref","first-page":"13384","DOI":"10.3390\/molecules200713384","article-title":"Molecular docking and structure-based drug design strategies","volume":"20","author":"LG Ferreira","year":"2015","journal-title":"Molecules"},{"issue":"4","key":"pone.0336107.ref078","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":"CA Lipinski","year":"2004","journal-title":"Drug Discov Today Technol"},{"issue":"1","key":"pone.0336107.ref079","doi-asserted-by":"crossref","first-page":"315","DOI":"10.3390\/ijms26010315","article-title":"Repurposing FDA-approved drugs for eumycetoma treatment: homology modeling and computational screening of CYP51 inhibitors","volume":"26","author":"MA Mohamed","year":"2025","journal-title":"Int J Mol Sci"},{"key":"pone.0336107.ref080","doi-asserted-by":"crossref","first-page":"586540","DOI":"10.3389\/fmolb.2020.586540","article-title":"Molecular dynamics investigations of binding mechanism for triazoles inhibitors to CYP51","volume":"7","author":"N Shi","year":"2020","journal-title":"Front Mol Biosci"},{"key":"pone.0336107.ref081","doi-asserted-by":"crossref","first-page":"3325","DOI":"10.2147\/DDDT.S427193","article-title":"An integrative approach to study the inhibition of Providencia vermicola FabD using C2-quaternary indolinones","volume":"17","author":"A Khataniar","year":"2023","journal-title":"Drug Des Devel Ther"},{"key":"pone.0336107.ref082","doi-asserted-by":"crossref","first-page":"1189786","DOI":"10.3389\/fmicb.2023.1189786","article-title":"Target specific inhibition of West Nile virus envelope glycoprotein and methyltransferase using phytocompounds: an in silico strategy leveraging molecular docking and dynamics 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