{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,15]],"date-time":"2026-05-15T20:30:06Z","timestamp":1778877006645,"version":"3.51.4"},"reference-count":71,"publisher":"Springer Science and Business Media LLC","issue":"4","license":[{"start":{"date-parts":[[2023,7,17]],"date-time":"2023-07-17T00:00:00Z","timestamp":1689552000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2023,7,17]],"date-time":"2023-07-17T00:00:00Z","timestamp":1689552000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"funder":[{"DOI":"10.13039\/501100001411","name":"Indian Council of Medical Research","doi-asserted-by":"crossref","award":["[BMI\/11(42)\/2022]"],"award-info":[{"award-number":["[BMI\/11(42)\/2022]"]}],"id":[{"id":"10.13039\/501100001411","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Mol Divers"],"published-print":{"date-parts":[[2024,8]]},"DOI":"10.1007\/s11030-023-10694-8","type":"journal-article","created":{"date-parts":[[2023,7,17]],"date-time":"2023-07-17T13:01:37Z","timestamp":1689598897000},"page":"2049-2063","update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Elucidating the functional impact of G137V and G144R variants in Maroteaux Lamy\u2019s Syndrome by Molecular Dynamics Simulation"],"prefix":"10.1007","volume":"28","author":[{"given":"N.","family":"Madhana Priya","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"P.","family":"Archana Pai","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"D.","family":"Thirumal Kumar","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"R.","family":"Gnanasambandan","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"R.","family":"Magesh","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2023,7,17]]},"reference":[{"issue":"7","key":"10694_CR1","doi-asserted-by":"publisher","first-page":"554","DOI":"10.1038\/nrm1423","volume":"5","author":"AH Futerman","year":"2004","unstructured":"Futerman AH, van Meer G (2004) The cell biology of lysosomal storage disorders. Nat Rev Mol Cell Biol 5(7):554\u2013565. https:\/\/doi.org\/10.1038\/nrm1423","journal-title":"Nat Rev Mol Cell Biol"},{"issue":"3","key":"10694_CR2","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1186\/1479-7364-5-3-156","volume":"5","author":"M Filocamo","year":"2011","unstructured":"Filocamo M, Morrone A (2011) Lysosomal storage disorders: molecular basis and laboratory testing. Hum Genomics 5(3):1\u201314. https:\/\/doi.org\/10.1186\/1479-7364-5-3-156","journal-title":"Hum Genomics"},{"key":"10694_CR3","unstructured":"Rajkumar V, Dumpa V (2022) Lysosomal storage disease. In: StatPearls. StatPearls Publishing, Treasure Island"},{"issue":"1","key":"10694_CR4","doi-asserted-by":"publisher","first-page":"125","DOI":"10.1002\/jimd.12131","volume":"43","author":"RH Lachmann","year":"2020","unstructured":"Lachmann RH (2020) Treating lysosomal storage disorders: what have we learnt? J Inherit Metab Dis 43(1):125\u2013132. https:\/\/doi.org\/10.1002\/jimd.12131","journal-title":"J Inherit Metab Dis"},{"issue":"1","key":"10694_CR5","doi-asserted-by":"publisher","first-page":"46","DOI":"10.1186\/s13256-021-03240-3","volume":"16","author":"I Andrade","year":"2022","unstructured":"Andrade I, Ribeiro R, Carneiro ZA, Giugliani R, Pereira C, Cozma C et al (2022) Fifteen years of enzyme replacement therapy for mucopolysaccharidosis type VI (Maroteaux-Lamy syndrome): a case report. J Med Case Rep 16(1):46. https:\/\/doi.org\/10.1186\/s13256-021-03240-3","journal-title":"J Med Case Rep"},{"key":"10694_CR6","doi-asserted-by":"publisher","first-page":"1467","DOI":"10.3390\/jcm8091467","volume":"8","author":"S Tomatsu","year":"2019","unstructured":"Tomatsu S, Pitz S, Hampel U (2019) Ophthalmological findings in mucopolysaccharidoses. J Clin Med 8:1467. https:\/\/doi.org\/10.3390\/jcm8091467","journal-title":"J Clin Med"},{"issue":"2","key":"10694_CR7","doi-asserted-by":"publisher","first-page":"85","DOI":"10.25100\/cm.v45i2.1441","volume":"45","author":"H Pachajoa","year":"2014","unstructured":"Pachajoa H, Rodriguez CA (2014) Mucopolysaccharidosis type VI (Maroteaux-Lamy syndrome) in the pre-Columbian culture of Colombia. Colomb Med 45(2):85\u201387","journal-title":"Colomb Med"},{"key":"10694_CR8","first-page":"1849","volume":"71","author":"P Maroteaux","year":"1963","unstructured":"Maroteaux P, Leveque B, Marie J, Lamy M (1963) A new dysostosis with urinary elimination of chondroitin sulfate B. Presse Med 71:1849\u20131852","journal-title":"Presse Med"},{"issue":"1","key":"10694_CR9","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1186\/1750-1172-5-5","volume":"5","author":"V Valayannopoulos","year":"2010","unstructured":"Valayannopoulos V, Nicely H, Harmatz P, Turbeville S (2010) Mucopolysaccharidosis VI. Orphanet J Rare Dis 5(1):1\u201320. https:\/\/doi.org\/10.1186\/1750-1172-5-5","journal-title":"Orphanet J Rare Dis"},{"issue":"3","key":"10694_CR10","doi-asserted-by":"publisher","first-page":"385","DOI":"10.2741\/4490","volume":"22","author":"P Harmatz","year":"2017","unstructured":"Harmatz P, Shediac R (2017) Mucopolysaccharidosis VI: pathophysiology, diagnosis and treatment. Front Biosci 22(3):385\u2013406. https:\/\/doi.org\/10.2741\/4490","journal-title":"Front Biosci"},{"key":"10694_CR11","doi-asserted-by":"publisher","DOI":"10.3390\/ijms222413456","author":"F D\u2019Avanzo","year":"2021","unstructured":"D\u2019Avanzo F, Zanetti A, De Filippis C, Tomanin R (2021) Mucopolysaccharidosis Type VI, an updated overview of the disease. Int J Mol Sci. https:\/\/doi.org\/10.3390\/ijms222413456","journal-title":"Int J Mol Sci"},{"issue":"1\u20132","key":"10694_CR12","doi-asserted-by":"publisher","first-page":"107","DOI":"10.1016\/j.ymgme.2017.03.008","volume":"122","author":"P Harmatz","year":"2017","unstructured":"Harmatz P, Hendriksz CJ, Lampe C, McGill JJ, Parini R, Le\u00e3o-Teles E et al (2017) The effect of galsulfase enzyme replacement therapy on the growth of patients with mucopolysaccharidosis VI (Maroteaux-Lamy syndrome). Mol Genet Metab 122(1\u20132):107\u2013112. https:\/\/doi.org\/10.1016\/j.ymgme.2017.03.008","journal-title":"Mol Genet Metab"},{"issue":"1","key":"10694_CR13","doi-asserted-by":"publisher","first-page":"94","DOI":"10.1016\/j.ymgme.2021.02.006","volume":"133","author":"DDG Horovitz","year":"2021","unstructured":"Horovitz DDG, Le\u00e3o EKEA, Ribeiro EM, Martins AM, Barth AL, Neri JICF et al (2021) Long-term impact of early initiation of enzyme replacement therapy in 34 MPS VI patients: a resurvey study. Mol Genet Metab 133(1):94\u201399. https:\/\/doi.org\/10.1016\/j.ymgme.2021.02.006","journal-title":"Mol Genet Metab"},{"issue":"Suppl 1","key":"10694_CR14","first-page":"639","volume":"13","author":"SL Macauley","year":"2016","unstructured":"Macauley SL (2016) Combination therapies for lysosomal storage diseases: a complex answer to a simple problem. Pediatr Endocrinol Rev 13(Suppl 1):639\u2013648","journal-title":"Pediatr Endocrinol Rev"},{"key":"10694_CR15","unstructured":"Tkachyova I (2013) Developing a potential substrate reduction therapy for six mucopolysaccharidoses by decreasing NDST1 activity"},{"issue":"2","key":"10694_CR16","doi-asserted-by":"publisher","first-page":"340","DOI":"10.1002\/jimd.12467","volume":"45","author":"N Guffon","year":"2022","unstructured":"Guffon N, Chowdary P, Teles EL, Hughes D, Hennermann JB, Huot-Marchand P et al (2022) Oral treatment for mucopolysaccharidosis VI: outcomes of the first phase IIa study with odiparcil. J Inherit Metab Dis 45(2):340\u2013352. https:\/\/doi.org\/10.1002\/jimd.12467","journal-title":"J Inherit Metab Dis"},{"key":"10694_CR17","doi-asserted-by":"publisher","first-page":"143","DOI":"10.1016\/j.ymgme.2021.07.008","volume":"135","author":"E Entchev","year":"2022","unstructured":"Entchev E, Antonelli S, Mauro V, Cimbolini N, Jantzen I, Roussey A et al (2022) MPS VI associated ocular phenotypes in an MPS VI murine model and the therapeutic effects of odiparcil treatment. Mol Genet Metab 135:143\u2013153. https:\/\/doi.org\/10.1016\/j.ymgme.2021.07.008","journal-title":"Mol Genet Metab"},{"issue":"2","key":"10694_CR18","doi-asserted-by":"publisher","first-page":"277","DOI":"10.1007\/s10545-013-9654-7","volume":"37","author":"PR Harmatz","year":"2014","unstructured":"Harmatz PR, Garcia P, Guffon N, Randolph LM, Shediac R, Braunlin E et al (2014) Galsulfase (Naglazyme\u00ae) therapy in infants with mucopolysaccharidosis VI. J Inherit Metab Dis 37(2):277. https:\/\/doi.org\/10.1007\/s10545-013-9654-7","journal-title":"J Inherit Metab Dis"},{"key":"10694_CR19","doi-asserted-by":"publisher","first-page":"53","DOI":"10.1016\/j.ymgmr.2015.06.002","volume":"4","author":"J Mathew","year":"2015","unstructured":"Mathew J, Jagadeesh SM, Bhat M, Udhaya Kumar S, Thiyagarajan S, Srinivasan S (2015) Mutations in ARSB in MPS VI patients in India. Mol Genet Metab Rep 4:53\u201361. https:\/\/doi.org\/10.1016\/j.ymgmr.2015.06.002","journal-title":"Mol Genet Metab Rep"},{"key":"10694_CR20","doi-asserted-by":"publisher","DOI":"10.3390\/ijms21144913","author":"A Poterala-Hejmo","year":"2020","unstructured":"Poterala-Hejmo A, Golda A, Pacholczyk M, Student S, Tylki-Szyma\u0144ska A, Lalik A (2020) A possible role for arylsulfatase G in dermatan sulfate metabolism. Int J Mol Sci. https:\/\/doi.org\/10.3390\/ijms21144913","journal-title":"Int J Mol Sci"},{"key":"10694_CR21","doi-asserted-by":"publisher","first-page":"127","DOI":"10.1016\/j.mgene.2018.08.013","volume":"18","author":"R Jafaryazdi","year":"2018","unstructured":"Jafaryazdi R, Shams S, Isaian A, Ebadi E, Safaralizadeh R, Teimourian S (2018) A novel compound heterozygote mutation in the ARSB gene in a patient with Maroteaux-Lamy syndrome and its Insilico evaluation. Meta Gene 18:127\u2013131. https:\/\/doi.org\/10.1016\/j.mgene.2018.08.013","journal-title":"Meta Gene"},{"issue":"10","key":"10694_CR22","doi-asserted-by":"publisher","first-page":"1197","DOI":"10.1007\/s00439-020-02199-3","volume":"139","author":"PD Stenson","year":"2020","unstructured":"Stenson PD, Mort M, Ball EV, Chapman M, Evans K, Azevedo L et al (2020) The Human Gene Mutation Database (HGMD): optimizing its use in a clinical diagnostic or research setting. Hum Genet 139(10):1197\u20131207. https:\/\/doi.org\/10.1007\/s00439-020-02199-3","journal-title":"Hum Genet"},{"issue":"D1","key":"10694_CR23","doi-asserted-by":"publisher","first-page":"D1062","DOI":"10.1093\/nar\/gkx1153","volume":"46","author":"MJ Landrum","year":"2018","unstructured":"Landrum MJ, Lee JM, Benson M, Brown GR, Chao C, Chitipiralla S et al (2018) ClinVar: improving access to variant interpretations and supporting evidence. Nucleic Acids Res 46(D1):D1062\u2013D1067. https:\/\/doi.org\/10.1093\/nar\/gkx1153","journal-title":"Nucleic Acids Res"},{"issue":"2","key":"10694_CR24","doi-asserted-by":"publisher","first-page":"381","DOI":"10.1073\/pnas.98.2.381","volume":"98","author":"RJ Roberts","year":"2001","unstructured":"Roberts RJ (2001) PubMed central: the GenBank of the published literature. Proc Natl Acad Sci USA 98(2):381\u2013382. https:\/\/doi.org\/10.1073\/pnas.98.2.381","journal-title":"Proc Natl Acad Sci USA"},{"key":"10694_CR25","doi-asserted-by":"publisher","unstructured":"Munnolli SS (2023) Harnessing the online resources: a case study of ScienceDirect in India. The International Information & Library Review. https:\/\/doi.org\/10.1080\/10572317.2005.10762693","DOI":"10.1080\/10572317.2005.10762693"},{"issue":"2","key":"10694_CR26","doi-asserted-by":"publisher","first-page":"181","DOI":"10.1002\/jrsm.1378","volume":"11","author":"M Gusenbauer","year":"2020","unstructured":"Gusenbauer M, Haddaway NR (2020) Which academic search systems are suitable for systematic reviews or meta-analyses? Evaluating retrieval qualities of Google Scholar, PubMed, and 26 other resources. Res Synth Methods 11(2):181\u2013217. https:\/\/doi.org\/10.1002\/jrsm.1378","journal-title":"Res Synth Methods"},{"issue":"1","key":"10694_CR27","doi-asserted-by":"publisher","first-page":"9","DOI":"10.33029\/0042-8833-2022-91-1-9-18","volume":"91","author":"SI Mazilov","year":"2021","unstructured":"Mazilov SI, Mikerov AN, Komleva NE, Zaikina IV (2021) The role of nutrigenetics and nutrigenomics in the prophylaxis of chronic non-communicable diseases. Vopr Pitan 91(1):9\u201318. https:\/\/doi.org\/10.33029\/0042-8833-2022-91-1-9-18","journal-title":"Vopr Pitan"},{"issue":"10","key":"10694_CR28","doi-asserted-by":"publisher","first-page":"e270","DOI":"10.1002\/cpz1.270","volume":"1","author":"M Rubin","year":"2021","unstructured":"Rubin M, Ben-Tal N (2021) Using ConSurf to detect functionally important regions in RNA. Curr Protoc 1(10):e270. https:\/\/doi.org\/10.1002\/cpz1.270","journal-title":"Curr Protoc"},{"issue":"W1","key":"10694_CR29","doi-asserted-by":"publisher","first-page":"W344","DOI":"10.1093\/nar\/gkw408","volume":"44","author":"H Ashkenazy","year":"2016","unstructured":"Ashkenazy H, Abadi S, Martz E, Chay O, Mayrose I, Pupko T et al (2016) ConSurf 2016: an improved methodology to estimate and visualize evolutionary conservation in macromolecules. Nucleic Acids Res 44(W1):W344\u2013W350. https:\/\/doi.org\/10.1093\/nar\/gkw408","journal-title":"Nucleic Acids Res"},{"key":"10694_CR30","doi-asserted-by":"publisher","DOI":"10.1002\/pro.4582","author":"B Yariv","year":"2023","unstructured":"Yariv B, Yariv E, Kessel A, Masrati G, Chorin AB, Martz E et al (2023) Using evolutionary data to make sense of macromolecules with a \u201cface-lifted\u201d ConSurf. Protein Sci. https:\/\/doi.org\/10.1002\/pro.4582","journal-title":"Protein Sci"},{"issue":"1","key":"10694_CR31","doi-asserted-by":"publisher","first-page":"e1003440","DOI":"10.1371\/journal.pcbi.1003440","volume":"10","author":"J Bendl","year":"2014","unstructured":"Bendl J, Stourac J, Salanda O, Pavelka A, Wieben ED, Zendulka J et al (2014) PredictSNP: robust and accurate consensus classifier for prediction of disease-related mutations. PLoS Comput Biol 10(1):e1003440. https:\/\/doi.org\/10.1371\/journal.pcbi.1003440","journal-title":"PLoS Comput Biol"},{"issue":"7","key":"10694_CR32","doi-asserted-by":"publisher","first-page":"978","DOI":"10.1101\/gr.3804205","volume":"15","author":"EA Stone","year":"2005","unstructured":"Stone EA, Sidow A (2005) Physicochemical constraint violation by missense substitutions mediates impairment of protein function and disease severity. Genome Res 15(7):978\u2013986. https:\/\/doi.org\/10.1101\/gr.3804205","journal-title":"Genome Res"},{"key":"10694_CR33","doi-asserted-by":"publisher","DOI":"10.1002\/0471142905.hg0720s76","author":"I Adzhubei","year":"2013","unstructured":"Adzhubei I, Jordan DM, Sunyaev SR (2013) Predicting functional effect of human missense mutations using PolyPhen-2. Curr Protoc Hum Genet. https:\/\/doi.org\/10.1002\/0471142905.hg0720s76","journal-title":"Curr Protoc Hum Genet"},{"issue":"11","key":"10694_CR34","doi-asserted-by":"publisher","first-page":"3823","DOI":"10.1093\/nar\/gkm238","volume":"35","author":"Y Bromberg","year":"2007","unstructured":"Bromberg Y, Rost B (2007) SNAP: predict effect of non-synonymous polymorphisms on function. Nucleic Acids Res 35(11):3823\u20133835","journal-title":"Nucleic Acids Res"},{"issue":"13","key":"10694_CR35","doi-asserted-by":"publisher","first-page":"3812","DOI":"10.1093\/nar\/gkg509","volume":"31","author":"PC Ng","year":"2003","unstructured":"Ng PC, Henikoff S (2003) SIFT: predicting amino acid changes that affect protein function. Nucleic Acids Res 31(13):3812","journal-title":"Nucleic Acids Res"},{"key":"10694_CR36","doi-asserted-by":"publisher","first-page":"622","DOI":"10.1016\/j.csbj.2020.02.021","volume":"18","author":"CW Chen","year":"2020","unstructured":"Chen CW, Lin MH, Liao CC, Chang HP, Chu YW (2020) iStable 2.0: Predicting protein thermal stability changes by integrating various characteristic modules. Comput Struct Biotechnol J 18:622\u2013630. https:\/\/doi.org\/10.1016\/j.csbj.2020.02.021","journal-title":"Comput Struct Biotechnol J"},{"issue":"6","key":"10694_CR37","doi-asserted-by":"publisher","first-page":"661","DOI":"10.1002\/humu.21490","volume":"32","author":"S Hicks","year":"2011","unstructured":"Hicks S, Wheeler DA, Plon SE, Kimmel M (2011) Prediction of missense mutation functionality depends on both the algorithm and sequence alignment employed. Hum Mutat 32(6):661\u2013668. https:\/\/doi.org\/10.1002\/humu.21490","journal-title":"Hum Mutat"},{"issue":"2","key":"10694_CR38","doi-asserted-by":"publisher","first-page":"277","DOI":"10.1016\/s0969-2126(97)00185-8","volume":"5","author":"CS Bond","year":"1997","unstructured":"Bond CS, Clements PR, Ashby SJ, Collyer CA, Harrop SJ, Hopwood JJ et al (1997) Structure of a human lysosomal sulfatase. Structure 5(2):277\u2013289. https:\/\/doi.org\/10.1016\/s0969-2126(97)00185-8","journal-title":"Structure"},{"issue":"W1","key":"10694_CR39","doi-asserted-by":"publisher","first-page":"W363","DOI":"10.1093\/nar\/gky473","volume":"46","author":"W Tian","year":"2018","unstructured":"Tian W, Chen C, Lei X, Zhao J, Liang J (2018) CASTp 3.0: computed atlas of surface topography of proteins. Nucleic Acids Res 46(W1):W363\u2013W367. https:\/\/doi.org\/10.1093\/nar\/gky473","journal-title":"Nucleic Acids Res"},{"issue":"Pt 6","key":"10694_CR40","doi-asserted-by":"publisher","first-page":"1569","DOI":"10.1042\/BST0351569","volume":"35","author":"MM Gromiha","year":"2007","unstructured":"Gromiha MM (2007) Prediction of protein stability upon point mutations. Biochem Soc Trans 35(Pt 6):1569\u20131573. https:\/\/doi.org\/10.1042\/BST0351569","journal-title":"Biochem Soc Trans"},{"issue":"Web Server issu","key":"10694_CR41","doi-asserted-by":"publisher","first-page":"W239","DOI":"10.1093\/nar\/gkl190","volume":"34","author":"V Parthiban","year":"2006","unstructured":"Parthiban V, Gromiha MM, Schomburg D (2006) CUPSAT: prediction of protein stability upon point mutations. Nucleic Acids Res 34(Web Server issue):W239\u2013W242. https:\/\/doi.org\/10.1093\/nar\/gkl190","journal-title":"Nucleic Acids Res"},{"issue":"4","key":"10694_CR42","doi-asserted-by":"publisher","first-page":"282","DOI":"10.1002\/humu.1190","volume":"18","author":"T Litjens","year":"2001","unstructured":"Litjens T, Hopwood JJ (2001) Mucopolysaccharidosis type VI: structural and clinical implications of mutations in N-acetylgalactosamine-4-sulfatase. Hum Mutat 18(4):282\u2013295. https:\/\/doi.org\/10.1002\/humu.1190","journal-title":"Hum Mutat"},{"key":"10694_CR43","doi-asserted-by":"publisher","DOI":"10.3390\/biom12121764","author":"S Rosignoli","year":"2022","unstructured":"Rosignoli S, Paiardini A (2022) Boosting the full potential of PyMOL with structural biology plugins. Biomolecules. https:\/\/doi.org\/10.3390\/biom12121764","journal-title":"Biomolecules"},{"issue":"2","key":"10694_CR44","doi-asserted-by":"publisher","first-page":"195","DOI":"10.1093\/bib\/2.2.195","volume":"2","author":"W Kaplan","year":"2001","unstructured":"Kaplan W, Littlejohn TG (2001) Swiss-PDB Viewer (Deep View). Brief Bioinform 2(2):195\u2013197. https:\/\/doi.org\/10.1093\/bib\/2.2.195","journal-title":"Brief Bioinform"},{"key":"10694_CR45","doi-asserted-by":"publisher","first-page":"359","DOI":"10.1016\/j.jiec.2019.12.009","volume":"83","author":"DK Sriramulu","year":"2020","unstructured":"Sriramulu DK, Wu S, Lee S-G (2020) Effect of ligand torsion number on the AutoDock mediated prediction of protein-ligand binding affinity. J Ind Eng Chem 83:359\u2013365. https:\/\/doi.org\/10.1016\/j.jiec.2019.12.009","journal-title":"J Ind Eng Chem"},{"key":"10694_CR46","doi-asserted-by":"publisher","first-page":"391","DOI":"10.1007\/978-1-4939-6952-4_20","volume":"1598","author":"N El-Hachem","year":"2017","unstructured":"El-Hachem N, Haibe-Kains B, Khalil A, Kobeissy FH, Nemer G (2017) AutoDock and AutoDockTools for protein-ligand docking: beta-site amyloid precursor protein cleaving enzyme 1(BACE1) as a case study. Methods Mol Biol 1598:391\u2013403. https:\/\/doi.org\/10.1007\/978-1-4939-6952-4_20","journal-title":"Methods Mol Biol"},{"issue":"2","key":"10694_CR47","doi-asserted-by":"publisher","first-page":"223","DOI":"10.1007\/s10822-020-00371-5","volume":"35","author":"A Scarpino","year":"2021","unstructured":"Scarpino A, Petri L, Knez D, Imre T, \u00c1br\u00e1nyi-Balogh P, Ferenczy GG et al (2021) WIDOCK: a reactive docking protocol for virtual screening of covalent inhibitors. J Comput Aided Mol Des 35(2):223\u2013244. https:\/\/doi.org\/10.1007\/s10822-020-00371-5","journal-title":"J Comput Aided Mol Des"},{"issue":"5","key":"10694_CR48","doi-asserted-by":"publisher","first-page":"417","DOI":"10.1007\/s10822-010-9352-6","volume":"24","author":"D Seeliger","year":"2010","unstructured":"Seeliger D, de Groot BL (2010) Ligand docking and binding site analysis with PyMOL and Autodock\/Vina. J Comput Aided Mol Des 24(5):417\u2013422. https:\/\/doi.org\/10.1007\/s10822-010-9352-6","journal-title":"J Comput Aided Mol Des"},{"key":"10694_CR49","volume-title":"Rational drug design: methods and protocols","author":"F Ballante","year":"2021","unstructured":"Ballante F (2021) Protein-ligand interactions and drug design. In: Mavromoustakos T, Kellici TF (eds) Rational drug design: methods and protocols. Springer, New York"},{"issue":"5","key":"10694_CR50","doi-asserted-by":"publisher","first-page":"905","DOI":"10.1038\/nprot.2016.051","volume":"11","author":"S Forli","year":"2016","unstructured":"Forli S, Huey R, Pique ME, Sanner MF, Goodsell DS, Olson AJ (2016) Computational protein-ligand docking and virtual drug screening with the AutoDock suite. Nat Protoc 11(5):905\u2013919. https:\/\/doi.org\/10.1038\/nprot.2016.051","journal-title":"Nat Protoc"},{"key":"10694_CR51","doi-asserted-by":"publisher","unstructured":"Sendler U (2009) Dassault Syst\u00e8mes [Internet]. Xpert.press, pp 149\u201361. https:\/\/doi.org\/10.1007\/978-3-540-87898-8_18","DOI":"10.1007\/978-3-540-87898-8_18"},{"issue":"7","key":"10694_CR52","doi-asserted-by":"publisher","first-page":"843","DOI":"10.1007\/s00249-011-0700-9","volume":"40","author":"N Schmid","year":"2011","unstructured":"Schmid N, Eichenberger AP, Choutko A, Riniker S, Winger M, Mark AE et al (2011) Definition and testing of the GROMOS force-field versions 54A7 and 54B7. Eur Biophys J 40(7):843\u2013856. https:\/\/doi.org\/10.1007\/s00249-011-0700-9","journal-title":"Eur Biophys J"},{"key":"10694_CR53","doi-asserted-by":"publisher","DOI":"10.1107\/S0907444904011679","author":"AW Sch\u00fcttelkopf","year":"2004","unstructured":"Sch\u00fcttelkopf AW, van Aalten DM (2004) PRODRG: a tool for high-throughput crystallography of protein-ligand complexes. Acta Crystallogr D. https:\/\/doi.org\/10.1107\/S0907444904011679","journal-title":"Acta Crystallogr D"},{"key":"10694_CR54","doi-asserted-by":"publisher","first-page":"97","DOI":"10.1016\/bs.apcsb.2023.01.003","volume":"135","author":"N Madhana Priya","year":"2023","unstructured":"Madhana Priya N, Balasundaram A, Sidharth Kumar N, Udhaya Kumar S, Thirumal Kumar D, Magesh R et al (2023) Controlling cell proliferation by targeting cyclin-dependent kinase 6 using drug repurposing approach. Adv Protein Chem Struct Biol 135:97\u2013124. https:\/\/doi.org\/10.1016\/bs.apcsb.2023.01.003","journal-title":"Adv Protein Chem Struct Biol"},{"issue":"3","key":"10694_CR55","doi-asserted-by":"publisher","first-page":"1945","DOI":"10.1007\/s11030-021-10210-w","volume":"25","author":"R Kumar","year":"2021","unstructured":"Kumar R, Kumar R, Tanwar P (2021) Structural based screening of potential inhibitors of SMAD4: a step towards personalized medicine for gall bladder and other associated cancers. Mol Divers 25(3):1945\u20131961. https:\/\/doi.org\/10.1007\/s11030-021-10210-w","journal-title":"Mol Divers"},{"key":"10694_CR56","doi-asserted-by":"publisher","first-page":"189","DOI":"10.12688\/f1000research.7931.1","volume":"5","author":"S Mitternacht","year":"2016","unstructured":"Mitternacht S (2016) FreeSASA: an open source C library for solvent accessible surface area calculations. F1000Res 5:189. https:\/\/doi.org\/10.12688\/f1000research.7931.1","journal-title":"F1000Res"},{"key":"10694_CR57","doi-asserted-by":"publisher","first-page":"34","DOI":"10.3389\/fncom.2018.00034","volume":"12","author":"M Hassan","year":"2018","unstructured":"Hassan M, Shahzadi S, Seo SY, Alashwal H, Zaki N, Moustafa AA (2018) Molecular docking and dynamic simulation of AZD3293 and solanezumab effects against BACE1 to treat Alzheimer\u2019s disease. Front Comput Neurosci 12:34. https:\/\/doi.org\/10.3389\/fncom.2018.00034","journal-title":"Front Comput Neurosci"},{"issue":"6","key":"10694_CR58","doi-asserted-by":"publisher","first-page":"1577","DOI":"10.1007\/s11011-019-00465-6","volume":"34","author":"H Tanwar","year":"2019","unstructured":"Tanwar H, Kumar DT, Doss CGP, Zayed H (2019) Bioinformatics classification of mutations in patients with Mucopolysaccharidosis IIIA. Metab Brain Dis 34(6):1577\u20131594. https:\/\/doi.org\/10.1007\/s11011-019-00465-6","journal-title":"Metab Brain Dis"},{"issue":"5","key":"10694_CR59","doi-asserted-by":"publisher","first-page":"1398","DOI":"10.1080\/07391102.2019.1605934","volume":"38","author":"S Sundarrajan","year":"2020","unstructured":"Sundarrajan S, Nandakumar MP, Prabhu D, Jeyaraman J, Arumugam M (2020) Conformational insights into the inhibitory mechanism of phyto-compounds against Src kinase family members implicated in psoriasis. J Biomol Struct Dyn 38(5):1398\u20131414. https:\/\/doi.org\/10.1080\/07391102.2019.1605934","journal-title":"J Biomol Struct Dyn"},{"issue":"Web Server issu","key":"10694_CR60","doi-asserted-by":"publisher","first-page":"W116","DOI":"10.1093\/nar\/gkl282","volume":"34","author":"J Dundas","year":"2006","unstructured":"Dundas J, Ouyang Z, Tseng J, Binkowski A, Turpaz Y, Liang J (2006) CASTp: computed atlas of surface topography of proteins with structural and topographical mapping of functionally annotated residues. Nucleic Acids Res 34(Web Server issue):W116\u2013W118. https:\/\/doi.org\/10.1093\/nar\/gkl282","journal-title":"Nucleic Acids Res"},{"issue":"4","key":"10694_CR61","doi-asserted-by":"publisher","first-page":"e34573","DOI":"10.1371\/journal.pone.0034573","volume":"7","author":"C GeorgePriyaDoss","year":"2012","unstructured":"GeorgePriyaDoss C, Rajith B (2012) Computational refinement of functional single nucleotide polymorphisms associated with ATM gene. PLoS ONE 7(4):e34573. https:\/\/doi.org\/10.1371\/journal.pone.0034573","journal-title":"PLoS ONE"},{"issue":"5","key":"10694_CR62","doi-asserted-by":"publisher","first-page":"1699","DOI":"10.1007\/s11011-018-0278-3","volume":"33","author":"D Thirumal Kumar","year":"2018","unstructured":"Thirumal Kumar D, Jerushah Emerald L, George Priya Doss C, Sneha P, Siva R, Charles Emmanuel Jebaraj W et al (2018) Computational approach to unravel the impact of missense mutations of proteins (D2HGDH and IDH2) causing D-2-hydroxyglutaric aciduria 2. Metab Brain Dis 33(5):1699\u20131710. https:\/\/doi.org\/10.1007\/s11011-018-0278-3","journal-title":"Metab Brain Dis"},{"issue":"Suppl 2","key":"10694_CR63","doi-asserted-by":"publisher","first-page":"S5","DOI":"10.1186\/1471-2105-14-S2-S5","volume":"14","author":"CW Chen","year":"2013","unstructured":"Chen CW, Lin J, Chu YW (2013) iStable: off-the-shelf predictor integration for predicting protein stability changes. BMC Bioinformatics 14(Suppl 2):S5. https:\/\/doi.org\/10.1186\/1471-2105-14-S2-S5","journal-title":"BMC Bioinformatics"},{"issue":"6","key":"10694_CR64","doi-asserted-by":"publisher","first-page":"409","DOI":"10.1016\/j.crvi.2008.03.004","volume":"331","author":"R Rajasekaran","year":"2008","unstructured":"Rajasekaran R, George Priya Doss C, Sudandiradoss C, Ramanathan K, Purohit R, Sethumadhavan R (2008) Effect of deleterious nsSNP on the HER2 receptor based on stability and binding affinity with herceptin: a computational approach. C R Biol 331(6):409\u2013417. https:\/\/doi.org\/10.1016\/j.crvi.2008.03.004","journal-title":"C R Biol"},{"key":"10694_CR65","doi-asserted-by":"publisher","unstructured":"Kadali S, Bodiga VL, Naushad SM. Application of pathogenicity scores as diagnostic and prognostic markers for MPS disorders: In-silico analysis in MPS I. https:\/\/doi.org\/10.21203\/rs.3.rs-1676387\/v2","DOI":"10.21203\/rs.3.rs-1676387\/v2"},{"issue":"9","key":"10694_CR66","doi-asserted-by":"publisher","first-page":"897","DOI":"10.1002\/humu.20534","volume":"28","author":"L Karageorgos","year":"2007","unstructured":"Karageorgos L, Brooks DA, Pollard A, Melville EL, Hein LK, Clements PR et al (2007) Mutational analysis of 105 mucopolysaccharidosis type VI patients. Hum Mutat 28(9):897\u2013903. https:\/\/doi.org\/10.1002\/humu.20534","journal-title":"Hum Mutat"},{"issue":"6","key":"10694_CR67","doi-asserted-by":"publisher","first-page":"1027","DOI":"10.1007\/s10545-005-0020-2","volume":"28","author":"MFG Petry","year":"2005","unstructured":"Petry MFG, Nonemacher K, Sebben JC, Schwartz IVD, Azevedo ACM, Burin MG et al (2005) Mucopolysaccharidosis type VI: identification of novel mutations on the arylsulphatase B gene in South American patients. J Inherit Metab Dis 28(6):1027\u20131034. https:\/\/doi.org\/10.1007\/s10545-005-0020-2","journal-title":"J Inherit Metab Dis"},{"key":"10694_CR68","first-page":"831","volume":"12","author":"SMD Rizvi","year":"2013","unstructured":"Rizvi SMD, Shakil S, Haneef M (2013) A simple click by click protocol to perform docking: AutoDock 4.2 made easy for non-bioinformaticians. EXCLI J 12:831\u2013857","journal-title":"EXCLI J"},{"issue":"5","key":"10694_CR69","doi-asserted-by":"publisher","first-page":"e0233032","DOI":"10.1371\/journal.pone.0233032","volume":"15","author":"E Entchev","year":"2020","unstructured":"Entchev E, Jantzen I, Masson P, Bocart S, Bournique B, Luccarini JM et al (2020) Odiparcil, a potential glycosaminoglycans clearance therapy in mucopolysaccharidosis VI-Evidence from in vitro and in vivo models. PLoS ONE 15(5):e0233032. https:\/\/doi.org\/10.1371\/journal.pone.0233032","journal-title":"PLoS ONE"},{"key":"10694_CR70","doi-asserted-by":"publisher","first-page":"12","DOI":"10.1186\/s40249-016-0105-1","volume":"5","author":"V Karthick","year":"2016","unstructured":"Karthick V, Nagasundaram N, Doss CGP, Chakraborty C, Siva R, Lu A et al (2016) Virtual screening of the inhibitors targeting at the viral protein 40 of Ebola virus. Infect Dis Poverty 5:12. https:\/\/doi.org\/10.1186\/s40249-016-0105-1","journal-title":"Infect Dis Poverty"},{"key":"10694_CR71","doi-asserted-by":"publisher","first-page":"107011","DOI":"10.1016\/j.bpc.2023.107011","volume":"297","author":"P Dey","year":"2023","unstructured":"Dey P, Biswas P (2023) Exploring the aggregation of amyloid-\u03b2 42 through Monte Carlo simulations. Biophys Chem 297:107011. https:\/\/doi.org\/10.1016\/j.bpc.2023.107011","journal-title":"Biophys Chem"}],"container-title":["Molecular Diversity"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s11030-023-10694-8.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s11030-023-10694-8\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s11030-023-10694-8.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,10,4]],"date-time":"2024-10-04T04:07:01Z","timestamp":1728014821000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s11030-023-10694-8"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,7,17]]},"references-count":71,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2024,8]]}},"alternative-id":["10694"],"URL":"https:\/\/doi.org\/10.1007\/s11030-023-10694-8","relation":{},"ISSN":["1381-1991","1573-501X"],"issn-type":[{"value":"1381-1991","type":"print"},{"value":"1573-501X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2023,7,17]]},"assertion":[{"value":"17 May 2023","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"3 July 2023","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"17 July 2023","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"The authors declare that there are no conflicts of interest.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Conflict of interest"}},{"value":"This article does not contain any studies with human or animal subjects performed by any of the authors.","order":3,"name":"Ethics","group":{"name":"EthicsHeading","label":"Research involving human or animal participants"}}]}}