{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,1]],"date-time":"2026-08-01T02:29:53Z","timestamp":1785551393256,"version":"3.56.0"},"reference-count":64,"publisher":"Wiley","issue":"7","license":[{"start":{"date-parts":[[2024,6,17]],"date-time":"2024-06-17T00:00:00Z","timestamp":1718582400000},"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":["J of Cellular Biochemistry"],"published-print":{"date-parts":[[2024,7]]},"abstract":"<jats:title>ABSTRACT<\/jats:title><jats:p>Spinocerebellar ataxia (SCA) is a rare neurological illness inherited dominantly that causes severe impairment and premature mortality. While each rare disease may affect individuals infrequently, collectively they pose a significant healthcare challenge. It is mainly carried out due to the expansion of RNA triplet (CAG) repeats, although missense or point mutations can also be induced. Unfortunately, there is no cure; only symptomatic treatments are available. To date, SCA has about 48 subtypes, the most common of these being SCA 1, 2, 3, 6, 7, 12, and 17 having CAG repeats. Using molecular docking and molecular dynamics (MD) simulation, this study seeks to investigate effective natural herbal neuroprotective compounds against CAG repeats, which are therapeutically significant in treating SCA. Initially, virtual screening followed by molecular docking was used to estimate the binding affinity of neuroprotective natural compounds toward CAG repeats. The compound with the highest binding affinity, somniferine, was then chosen for MD simulation. The structural stability, interaction mechanism, and conformational dynamics of CAG repeats and somniferine were investigated via MD simulation. The MD study revealed that during the simulation period, the interaction between CAG repeats and somniferine stabilizes and results in fewer conformational variations. This in silico study suggests that Somniferine can be used as a therapeutic medication against RNA CAG repeats in SCA.<\/jats:p>","DOI":"10.1002\/jcb.30611","type":"journal-article","created":{"date-parts":[[2024,6,17]],"date-time":"2024-06-17T11:55:37Z","timestamp":1718625337000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["In Silico Prediction of Potential Inhibitors for Targeting RNA CAG Repeats via Molecular Docking and Dynamics Simulation: A Drug Discovery Approach"],"prefix":"10.1002","volume":"125","author":[{"given":"Surbhi","family":"Singh","sequence":"first","affiliation":[{"name":"Department of Anatomy, Institute of Medical Sciences Banaras Hindu University Varanasi Uttar Pradesh India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Suchitra","family":"Singh","sequence":"additional","affiliation":[{"name":"Department of Anatomy, Institute of Medical Sciences Banaras Hindu University Varanasi Uttar Pradesh India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Deepika","family":"Joshi","sequence":"additional","affiliation":[{"name":"Department of Neurology, Institute of Medical Sciences Banaras Hindu University Varanasi Uttar Pradesh India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chhandamayee","family":"Mohanty","sequence":"additional","affiliation":[{"name":"Department of Anatomy, Institute of Medical Sciences Banaras Hindu University Varanasi Uttar Pradesh India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8509-0652","authenticated-orcid":false,"given":"Royana","family":"Singh","sequence":"additional","affiliation":[{"name":"Department of Anatomy, Institute of Medical Sciences Banaras Hindu University Varanasi Uttar Pradesh India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2024,6,17]]},"reference":[{"key":"e_1_2_11_2_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00415-018-9076-4"},{"key":"e_1_2_11_3_1","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0131788"},{"key":"e_1_2_11_4_1","doi-asserted-by":"publisher","DOI":"10.5582\/irdr.2018.01039"},{"key":"e_1_2_11_5_1","doi-asserted-by":"publisher","DOI":"10.1080\/01677063.2021.1940172"},{"key":"e_1_2_11_6_1","doi-asserted-by":"crossref","unstructured":"F.PilottoandS.Saxena \u201cEpidemiology of Inherited Cerebellar Ataxias and Challenges in Clinical Research \u201dClinical and Translational Neuroscience2 no.2(2018):22 https:\/\/doi.org\/10.1177\/2514183X18785258.","DOI":"10.1177\/2514183X18785258"},{"key":"e_1_2_11_7_1","doi-asserted-by":"crossref","unstructured":"C.Chen X.Fang andS.Sun \u201cDiagnosis of Polyglutamine Spinocerebellar Ataxias by Polymerase Chain Reaction Amplification and Sanger Sequencing \u201dMolecular Medicine Reports18 no.1(2018):1037\u20131042 https:\/\/doi.org\/10.3892\/mmr.2018.9043.","DOI":"10.3892\/mmr.2018.9043"},{"key":"e_1_2_11_8_1","doi-asserted-by":"crossref","unstructured":"M.Ayaz F.Ullah A.Sadiq M. O.Kim andT.Ali. \u201cNatural Products-Based Drugs: Potential Therapeutics Against Alzheimer's Disease and Other Neurological Disorders \u201dFrontiers in Pharmacology10(2019) 492146.","DOI":"10.3389\/fphar.2019.01417"},{"key":"e_1_2_11_9_1","doi-asserted-by":"publisher","DOI":"10.1186\/s13020-020-00414-x"},{"key":"e_1_2_11_10_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.apsb.2016.06.003"},{"key":"e_1_2_11_11_1","doi-asserted-by":"publisher","DOI":"10.1038\/nature03194"},{"key":"e_1_2_11_12_1","doi-asserted-by":"publisher","DOI":"10.1038\/nrd4510"},{"key":"e_1_2_11_13_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jchemed.5b00404"},{"key":"e_1_2_11_14_1","doi-asserted-by":"publisher","DOI":"10.31033\/ijrasb.8.1.18"},{"key":"e_1_2_11_15_1","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkv951"},{"key":"e_1_2_11_16_1","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkab255"},{"key":"e_1_2_11_17_1","unstructured":"Dassault Syst\u00e8mes Dassault Syst\u00e8mes BIOVIA PP(San Diego: Dassault Syst\u00e8mes 2019)."},{"key":"e_1_2_11_18_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jep.2020.112876"},{"key":"e_1_2_11_19_1","doi-asserted-by":"publisher","DOI":"10.26402\/jpp.2018.6.14"},{"key":"e_1_2_11_20_1","doi-asserted-by":"publisher","DOI":"10.3390\/metabo13060758"},{"key":"e_1_2_11_21_1","doi-asserted-by":"publisher","DOI":"10.1155\/2020\/3153082"},{"key":"e_1_2_11_22_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10787-018-0502-0"},{"key":"e_1_2_11_23_1","doi-asserted-by":"publisher","DOI":"10.3390\/ijms21124424"},{"key":"e_1_2_11_24_1","first-page":"252","article-title":"In Vitro Propagation of Ashwagandha (Withania somnifera) and HPLC Estimation of Withanolides for Neurological Diseases","volume":"252","author":"Gaurav N.","year":"2016","journal-title":"International Journal of Current Science Research"},{"key":"e_1_2_11_25_1","doi-asserted-by":"publisher","DOI":"10.1080\/13880209.2021.1981399"},{"key":"e_1_2_11_26_1","doi-asserted-by":"publisher","DOI":"10.3390\/life13020562"},{"issue":"3","key":"e_1_2_11_27_1","first-page":"1","article-title":"Neuroprotective Properties of Betulin, Betulinic Acid, and Ursolic Acid as Triterpenoids Derivatives: A Comprehensive Review of Mechanistic Studies","volume":"27","author":"Farzan M.","year":"2023","journal-title":"Nutritional Neuroscience"},{"key":"e_1_2_11_28_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.biochi.2013.01.016"},{"key":"e_1_2_11_29_1","doi-asserted-by":"publisher","DOI":"10.31083\/j.fbl2702071"},{"key":"e_1_2_11_30_1","doi-asserted-by":"publisher","DOI":"10.3390\/nu15133059"},{"key":"e_1_2_11_31_1","doi-asserted-by":"publisher","DOI":"10.3390\/ijms24021504"},{"key":"e_1_2_11_32_1","unstructured":"F.Pohl \u201cThe Potential Application of Rapeseed Pomace Extracts in the Prevention and Treatment of Neurodegenerative Diseases \u201d (RGU Thesis 2019) 1\u2013504."},{"key":"e_1_2_11_33_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-017-11860-3"},{"key":"e_1_2_11_34_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.heliyon.2023.e21161"},{"key":"e_1_2_11_35_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejphar.2021.174492"},{"key":"e_1_2_11_36_1","doi-asserted-by":"publisher","DOI":"10.4103\/0976-3147.80102"},{"key":"e_1_2_11_37_1","doi-asserted-by":"publisher","DOI":"10.1155\/2015\/181260"},{"key":"e_1_2_11_38_1","doi-asserted-by":"publisher","DOI":"10.1093\/hmg\/ddx211"},{"key":"e_1_2_11_39_1","doi-asserted-by":"publisher","DOI":"10.3389\/fphar.2021.665031"},{"key":"e_1_2_11_40_1","doi-asserted-by":"publisher","DOI":"10.4103\/pm.pm"},{"key":"e_1_2_11_41_1","doi-asserted-by":"publisher","DOI":"10.1007\/s12565-019-00486-2"},{"key":"e_1_2_11_42_1","doi-asserted-by":"publisher","DOI":"10.3389\/fnut.2022.809621"},{"key":"e_1_2_11_43_1","doi-asserted-by":"publisher","DOI":"10.1007\/s12035-010-8111-y"},{"key":"e_1_2_11_44_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2014.08.006"},{"key":"e_1_2_11_45_1","doi-asserted-by":"publisher","DOI":"10.1078\/0171-9335-00158"},{"key":"e_1_2_11_46_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10072-022-05962-8"},{"key":"e_1_2_11_47_1","doi-asserted-by":"publisher","DOI":"10.1080\/14786419.2018.1496429"},{"key":"e_1_2_11_48_1","doi-asserted-by":"publisher","DOI":"10.1016\/B978-0-12-800018-2.00014-5"},{"key":"e_1_2_11_49_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.tifs.2021.05.005"},{"key":"e_1_2_11_50_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bioorg.2021.104879"},{"issue":"1","key":"e_1_2_11_51_1","first-page":"82","article-title":"Rhoifolin Provides Neuroprotection Against Spinal Cord Injury by Attenuation of Oxidative Stress, Inflammation and Apoptosis in Rats","volume":"57","author":"Long K.","year":"2023","journal-title":"Indian Journal of Animal Research"},{"key":"e_1_2_11_52_1","doi-asserted-by":"publisher","DOI":"10.22038\/AJP.2022.21403"},{"key":"e_1_2_11_53_1","doi-asserted-by":"publisher","DOI":"10.7324\/JAPS.2019.90409"},{"key":"e_1_2_11_54_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-021-85523-9"},{"key":"e_1_2_11_55_1","doi-asserted-by":"publisher","DOI":"10.1155\/2020\/8297984"},{"key":"e_1_2_11_56_1","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-3-33"},{"key":"e_1_2_11_57_1","doi-asserted-by":"publisher","DOI":"10.1038\/srep42717"},{"key":"e_1_2_11_58_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-4939-2269-7"},{"key":"e_1_2_11_59_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.softx.2015.06.001"},{"key":"e_1_2_11_60_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc"},{"key":"e_1_2_11_61_1","first-page":"23","article-title":"The Steepest Descent Algorithm for Unconstrained Optimization and a Bisection Line\u2010Search Method","author":"Freund R. M.","year":"2004","journal-title":"ReCALL"},{"key":"e_1_2_11_62_1","doi-asserted-by":"crossref","unstructured":"M. P.AllenandD. J.Tildesley Computer Simulation of Liquids(Abingdon Oxfordshire United Kingdom: Oxford University Press 2017).","DOI":"10.1093\/oso\/9780198803195.001.0001"},{"key":"e_1_2_11_63_1","doi-asserted-by":"publisher","DOI":"10.1080\/08927028808080941"},{"key":"e_1_2_11_64_1","unstructured":"H.Bekker H. J. C.Berendsen andE. J.Dijkstra et al \u201cGromacs\u2014A Parallel Computer for Molecular\u2010Dynamics Simulations \u201d in4th International Conference on Computational Physics (PC 92) ed. J. George (London United Kingdom 1993) 252\u2013256."},{"key":"e_1_2_11_65_1","doi-asserted-by":"publisher","DOI":"10.1080\/00268970110089108"}],"container-title":["Journal of Cellular Biochemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcb.30611","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,7,11]],"date-time":"2024-07-11T09:54:10Z","timestamp":1720691650000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/jcb.30611"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,6,17]]},"references-count":64,"journal-issue":{"issue":"7","published-print":{"date-parts":[[2024,7]]}},"alternative-id":["10.1002\/jcb.30611"],"URL":"https:\/\/doi.org\/10.1002\/jcb.30611","archive":["Portico"],"relation":{},"ISSN":["0730-2312","1097-4644"],"issn-type":[{"value":"0730-2312","type":"print"},{"value":"1097-4644","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,6,17]]},"assertion":[{"value":"2024-03-02","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2024-05-24","order":1,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2024-06-17","order":2,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e30611"}}