{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,17]],"date-time":"2026-08-17T17:18:17Z","timestamp":1786987097523,"version":"build-2736575974"},"reference-count":61,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2021,10,1]],"date-time":"2021-10-01T00:00:00Z","timestamp":1633046400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2021,10,1]],"date-time":"2021-10-01T00:00:00Z","timestamp":1633046400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2021,10,1]],"date-time":"2021-10-01T00:00:00Z","timestamp":1633046400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2021,10,1]],"date-time":"2021-10-01T00:00:00Z","timestamp":1633046400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2021,10,1]],"date-time":"2021-10-01T00:00:00Z","timestamp":1633046400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2021,10,1]],"date-time":"2021-10-01T00:00:00Z","timestamp":1633046400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2021,10,1]],"date-time":"2021-10-01T00:00:00Z","timestamp":1633046400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Computational Biology and Chemistry"],"published-print":{"date-parts":[[2021,10]]},"DOI":"10.1016\/j.compbiolchem.2021.107557","type":"journal-article","created":{"date-parts":[[2021,8,5]],"date-time":"2021-08-05T12:05:43Z","timestamp":1628165143000},"page":"107557","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":23,"special_numbering":"C","title":["Amyloid \u03b2 fibrils disruption by kolaviron: Molecular docking and extended molecular dynamics simulation studies"],"prefix":"10.1016","volume":"94","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-6761-3798","authenticated-orcid":false,"given":"Kayode Ezekiel","family":"Adewole","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1945-1739","authenticated-orcid":false,"given":"Gideon A.","family":"Gyebi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7875-7538","authenticated-orcid":false,"given":"Ibrahim M.","family":"Ibrahim","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.compbiolchem.2021.107557_bib0005","doi-asserted-by":"crossref","first-page":"121","DOI":"10.1211\/jpp.58.1.0015","article-title":"Hypoglycaemic and hypolipidaemic effects of fractions from kolaviron, a biflavonoid complex from Garcinia Kola in streptozotocin-induced diabetes mellitus rats","volume":"58","author":"Adaramoye","year":"2006","journal-title":"J. Pharm. Pharmacol."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0010","doi-asserted-by":"crossref","first-page":"65","DOI":"10.1515\/jbcpp-2013-0139","article-title":"Kolaviron, a biflavonoid fraction from Garcinia kola, protects against isoproterenol-induced injury by mitigating cardiac dysfunction and oxidative stress in rats","volume":"26","author":"Adaramoye","year":"2015","journal-title":"J. Basic Clin. Physiol. Pharmacol."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0015","doi-asserted-by":"crossref","first-page":"40","DOI":"10.1111\/j.1440-1681.2005.04146.x","article-title":"Possible anti-atherogenic effect of kolaviron (a Garcinia kola seed extract) in hypercholesterolaemic rats","volume":"32","author":"Adaramoye","year":"2005","journal-title":"Clin. Exp. Pharmacol. Physiol."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0020","doi-asserted-by":"crossref","first-page":"97","DOI":"10.1016\/S1995-7645(14)60003-1","article-title":"Antimalarial potential of kolaviron, a biflavonoid from Garcinia kola seeds, against Plasmodium berghei infection in Swiss albino mice","volume":"7","author":"Adaramoye","year":"2014","journal-title":"Asian Pac. J. Trop. Med."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0025","doi-asserted-by":"crossref","first-page":"180","DOI":"10.4314\/ajtcam.v5i2.31271","article-title":"Protective effect of Garcinia kola (kolaviron) extract on predisposition of rats to cardiovascular diseases following separate administration of amodiaquine and artesunate","volume":"5","author":"Ajani","year":"2008","journal-title":"Afr. J. Tradit. Complement. Altern. Med."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0030","doi-asserted-by":"crossref","first-page":"625","DOI":"10.1016\/0278-6915(95)00035-Z","article-title":"Nitrosatable amines and nitrosamide formation in natural stimulants, Cola acuminata, Cola nitida and Garcinia kola","volume":"33","author":"Atawodi","year":"1995","journal-title":"Food Chem. Toxicol."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0035","doi-asserted-by":"crossref","first-page":"367","DOI":"10.1089\/vim.2015.0013","article-title":"Kolaviron improves morbidity and suppresses mortality by mitigating oxido-inflammation in BALB\/c Mice infected with influenza virus","volume":"28","author":"Awogbindin","year":"2015","journal-title":"Viral Imunol."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0040","doi-asserted-by":"crossref","first-page":"212","DOI":"10.1016\/j.bmcl.2016.11.072","article-title":"Computational approach for the assessment of inhibitory potency against beta-amyloid aggregation","volume":"27","author":"Bajda","year":"2017","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0045","doi-asserted-by":"crossref","DOI":"10.1371\/journal.pone.0105196","article-title":"Molecular investigations of protriptyline as a multi-target directed ligand in Alzheimer\u2019s disease","volume":"9","author":"Bansode","year":"2014","journal-title":"PLoS One"},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0050","doi-asserted-by":"crossref","first-page":"31714","DOI":"10.1039\/C7RA05300B","article-title":"Curcumin-like compounds designed to modify amyloid beta peptide aggregation patterns","volume":"7","author":"Battisti","year":"2017","journal-title":"RSC Adv."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0055","doi-asserted-by":"crossref","first-page":"38951","DOI":"10.1039\/C4RA05390G","article-title":"Role of zinc and copper metal ions in amyloid \u03b2-peptides A\u03b2 1\u201340 and A\u03b2 1\u201342 aggregation","volume":"4","author":"Boopathi","year":"2014","journal-title":"RSC Adv."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0060","doi-asserted-by":"crossref","first-page":"8122","DOI":"10.1039\/D0FO01511C","article-title":"Amyloid \u03b2 fibrils disruption by oleuropein aglycone: long-time molecular dynamics simulation to gain insight into the mechanism of action of this polyphenol from extra virgin olive oil","volume":"11","author":"Brogi","year":"2020","journal-title":"Food Funct."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0065","doi-asserted-by":"crossref","first-page":"1545","DOI":"10.1002\/jcc.21287","article-title":"CHARMM: the biomolecular simulation program","volume":"30","author":"Brooks","year":"2009","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0070","doi-asserted-by":"crossref","first-page":"627","DOI":"10.1007\/978-1-4939-7000-1_26","article-title":"Protein Data Bank (PDB): the single global macromolecular structure archive","author":"Burley","year":"2017","journal-title":"Protein Crystallogr."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0075","doi-asserted-by":"crossref","first-page":"243","DOI":"10.1007\/978-1-62703-050-2_11","article-title":"Molecular dynamics","author":"Cheng","year":"2012","journal-title":"Comput. Toxicol."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0080","doi-asserted-by":"crossref","first-page":"19","DOI":"10.3233\/JAD-130164","article-title":"Ferulic acid inhibits the transition of amyloid-\u03b2 42 monomers to oligomers but accelerates the transition from oligomers to fibrils","volume":"37","author":"Cui","year":"2013","journal-title":"J. Alzheimers Dis."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0085","doi-asserted-by":"crossref","first-page":"1274","DOI":"10.1073\/pnas.1718910115","article-title":"Structural flexibility and protein adaptation to temperature: molecular dynamics analysis of malate dehydrogenases of marine molluscs","volume":"115","author":"Dong","year":"2018","journal-title":"Proc. Natl. Acad. Sci."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0090","doi-asserted-by":"crossref","first-page":"144","DOI":"10.3390\/ijms17020144","article-title":"Insights into protein\u2013ligand interactions: mechanisms, models, and methods","volume":"17","author":"Du","year":"2016","journal-title":"Int. J. Mol. Sci."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0095","doi-asserted-by":"crossref","DOI":"10.1063\/1.4940794","article-title":"Perspective: computer simulations of long time dynamics","volume":"144","author":"Elber","year":"2016","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0100","doi-asserted-by":"crossref","first-page":"132","DOI":"10.1016\/j.neuro.2019.03.005","article-title":"Neuroprotective role of kolaviron in striatal redo-inflammation associated with rotenone model of Parkinson\u2019s disease","volume":"73","author":"Farombi","year":"2019","journal-title":"Neurotoxicology"},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0105","series-title":"Kolaviron Ameliorates Behavioural Deficit and Injury to Striatal Dopaminergic Terminals via Modulation of Oxidative Burden, DJ-1 Depletion and CD45R + Cells Infiltration in MPTP-Model of Parkinson\u2019s Disease","author":"Farombi","year":"2020"},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0110","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","article-title":"VMD: visual molecular dynamics","volume":"14","author":"Humphrey","year":"1996","journal-title":"J. Mol. Graph."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0115","doi-asserted-by":"crossref","first-page":"78","DOI":"10.1055\/s-2007-971406","article-title":"Kolanone, a novel polyisoprenylated benzophenone with antimicrobial properties from the fruit of Garcinia kola","volume":"44","author":"Hussain","year":"1982","journal-title":"Planta Med."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0120","series-title":"Flora of West Tropica Africa","author":"Hutchinson","year":"1956"},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0125","doi-asserted-by":"crossref","first-page":"10","DOI":"10.3889\/MJMS.1857-5773.2011.0203","article-title":"Neuroprotective effects of kolaviron, a biflavonoid complex of Garcinia kola, on rats hippocampus against methamphetamine-induced neurotoxicity","volume":"5","author":"Ijomone","year":"2012","journal-title":"Maced. J. Med. Sci."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0130","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1007\/s11011-016-9902-2","article-title":"Ameliorative effect of kolaviron, a biflavonoid complex from Garcinia kola seeds against scopolamine-induced memory impairment in rats: role of antioxidant defense system","volume":"32","author":"Ishola","year":"2017","journal-title":"Metab. Brain Dis."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0135","doi-asserted-by":"crossref","first-page":"1011","DOI":"10.1007\/s00894-009-0611-1","article-title":"Effect of pathogenic mutations on the structure and dynamics of Alzheimer\u2019s A\u03b2 42-amyloid oligomers","volume":"16","author":"Kassler","year":"2010","journal-title":"J. Mol. Model."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0140","doi-asserted-by":"crossref","first-page":"250","DOI":"10.1016\/j.ijbiomac.2018.12.271","article-title":"Molecular docking of A\u03b21\u201340 peptide and its Iowa D23N mutant using small molecule inhibitors: possible mechanisms of A\u03b2-peptide inhibition","volume":"127","author":"Khan","year":"2019","journal-title":"Int. J. Biol. Macromol."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0145","doi-asserted-by":"crossref","first-page":"889","DOI":"10.1021\/ar000033j","article-title":"Calculating structures and free energies of complex molecules: combining molecular mechanics and continuum models","volume":"33","author":"Kollman","year":"2000","journal-title":"Acc. Chem. Res."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0150","article-title":"Structure-based peptide design to modulate amyloid beta aggregation and reduce cytotoxicity","volume":"6","author":"Kumar","year":"2015","journal-title":"PLoS One"},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0155","doi-asserted-by":"crossref","first-page":"805","DOI":"10.1111\/cbdd.12555","article-title":"Insights into the Interaction mechanism of ligands with A\u03b242 based on molecular dynamics simulations and mechanics: implications of role of common binding site in drug design for Alzheimer\u2019s disease","volume":"86","author":"Kundaikar","year":"2015","journal-title":"Chem. Biol. Drug Des."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0160","doi-asserted-by":"crossref","first-page":"405","DOI":"10.1021\/acs.jctc.5b00935","article-title":"CHARMM-GUI input generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM\/OpenMM simulations using the CHARMM36 additive force field","volume":"12","author":"Lee","year":"2016","journal-title":"J. Chem. Theory Comput."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0165","doi-asserted-by":"crossref","first-page":"3935","DOI":"10.1021\/bi1000855","article-title":"Destabilizing alzheimer\u2019s A\u03b242 protofibrils with morin: mechanistic insights from molecular dynamics simulations","volume":"49","author":"Lemkul","year":"2010","journal-title":"Biochemistry"},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0170","doi-asserted-by":"crossref","first-page":"9954","DOI":"10.1021\/jp003020w","article-title":"Structure and dynamics of the TIP3P, SPC, and SPC\/E water models at 298 K","volume":"105","author":"Mark","year":"2001","journal-title":"J. Phys. Chem. A"},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0175","doi-asserted-by":"crossref","first-page":"5967","DOI":"10.1016\/j.bmc.2011.08.052","article-title":"Solid-state NMR analysis of interaction sites of curcumin and 42-residue amyloid \u03b2-protein fibrils","volume":"19","author":"Masuda","year":"2011","journal-title":"Bioorg. Med. Chem."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0180","doi-asserted-by":"crossref","first-page":"3314","DOI":"10.1021\/ct300418h","article-title":"MMPBSA. py: an efficient program for end-state free energy calculations","volume":"8","author":"Miller","year":"2012","journal-title":"J. Chem. Theory Comput."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0185","doi-asserted-by":"crossref","first-page":"2017","DOI":"10.3390\/ijms21062017","article-title":"The impact of natural compounds on S-shaped A\u03b242 fibril: from molecular docking to biophysical characterization","volume":"21","author":"Muscat","year":"2020","journal-title":"Int. J. Mol. Sci."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0190","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1186\/1758-2946-3-33","article-title":"Open babel: an open chemical toolbox","volume":"3","author":"O\u2019Boyle","year":"2011","journal-title":"J. Cheminform."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0195","doi-asserted-by":"crossref","first-page":"2620","DOI":"10.1016\/j.fct.2009.07.023","article-title":"In vitro antioxidant and free radical scavenging activities of Garcinia kola seeds","volume":"47","author":"Okoko","year":"2009","journal-title":"Food Chem. Toxicol."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0200","doi-asserted-by":"crossref","first-page":"1147","DOI":"10.1007\/s11011-017-0012-6","article-title":"Multidirectional inhibition of cortico-hippocampal neurodegeneration by kolaviron treatment in rats","volume":"32","author":"Olajide","year":"2017","journal-title":"Metab. Brain Dis."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0205","first-page":"171","article-title":"Analgesic and anti-inflammatory effects of kolaviron (a Garcinia kola seed extract)","volume":"3","author":"Olaleye","year":"2000","journal-title":"Afr. J. Biomed. Res."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0210","doi-asserted-by":"crossref","first-page":"50","DOI":"10.21315\/mjms2018.25.2.6","article-title":"Kolaviron protects the prefrontal cortex and hippocampus against histomorphological and neurobehavioural changes in cuprizone model of multiple sclerosis","volume":"25","author":"Omotoso","year":"2018","journal-title":"Malays. J. Med. Sci."},{"issue":"4","key":"10.1016\/j.compbiolchem.2021.107557_bib0215","doi-asserted-by":"crossref","first-page":"299","DOI":"10.1016\/j.pathophys.2018.04.004","article-title":"Kolaviron protects the brain in cuprizone-induced model of experimental multiple sclerosis via enhancement of intrinsic antioxidant mechanisms: possible therapeutic applications?","volume":"25","author":"Omotoso","year":"2018","journal-title":"Pathophysiology"},{"issue":"4","key":"10.1016\/j.compbiolchem.2021.107557_bib0220","doi-asserted-by":"crossref","first-page":"363","DOI":"10.1515\/jbcpp-2015-0075","article-title":"Antinociceptive and anti-inflammatory potentials of kolaviron: mechanisms of action","volume":"27","author":"Onasanwo","year":"2016","journal-title":"J. Basic Clin. Physiol. Pharmacol."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0225","doi-asserted-by":"crossref","first-page":"23","DOI":"10.1007\/s11010-016-2655-8","article-title":"Inhibition of neuroinflammation in BV2 microglia by the biflavonoid kolaviron is dependent on the Nrf2\/ARE antioxidant protective mechanism","volume":"414","author":"Onasanwo","year":"2016","journal-title":"Mol. Cell. Biochem."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0230","doi-asserted-by":"crossref","DOI":"10.1096\/fasebj.29.1_supplement.945.17","article-title":"Antiproliferative effect of kolaviron, a biflavonoid complex from the seed of Garcinia kola on vascular smooth musle cells (VSMs) and A549 cancer cell line","volume":"29","author":"Oyagbemi","year":"2015","journal-title":"FASEB J."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0235","doi-asserted-by":"crossref","first-page":"286","DOI":"10.1055\/s-0043-123686","article-title":"Kolaviron and Garcinia kola seed extract protect against ischaemia\/reperfusion injury on isolated rat heart","volume":"68","author":"Oyagbemi","year":"2018","journal-title":"Drug Res."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0240","doi-asserted-by":"crossref","first-page":"404","DOI":"10.1063\/1674-0068\/31\/cjcp1806147","article-title":"Clustering algorithms to analyze molecular dynamics simulation trajectories for complex chemical and biological systems","volume":"31","author":"Peng","year":"2018","journal-title":"Chinese J. Chem. Phys."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0245","doi-asserted-by":"crossref","first-page":"25","DOI":"10.1016\/j.sbi.2015.12.002","article-title":"Advances in free-energy-based simulations of protein folding and ligand binding","volume":"36","author":"Perez","year":"2016","journal-title":"Curr. Opin. Struct. Biol."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0250","doi-asserted-by":"crossref","first-page":"1781","DOI":"10.1002\/jcc.20289","article-title":"Scalable molecular dynamics with NAMD","volume":"26","author":"Phillips","year":"2005","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0255","doi-asserted-by":"crossref","first-page":"1259","DOI":"10.1080\/07391102.2020.1728384","article-title":"Computational investigation on the effect of oleuropein aglycone on the \u03b1-Synuclein aggregation","volume":"39","author":"Priyanka","year":"2021","journal-title":"J. Biomol. Struct. Dyn."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0260","series-title":"Computational Modeling of Drugs Against Alzheimer\u2019s Disease","first-page":"229","article-title":"molecular docking and molecular dynamics simulation to evaluate compounds that avoid the amyloid beta 1-42 aggregation","author":"Rodr\u00edguez","year":"2018"},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0265","doi-asserted-by":"crossref","first-page":"W443","DOI":"10.1093\/nar\/gkv315","article-title":"PLIP: fully automated protein-ligand interaction profiler","volume":"43","author":"Salentin","year":"2015","journal-title":"Nucleic Acids Res."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0270","doi-asserted-by":"crossref","first-page":"723","DOI":"10.1016\/j.csbj.2020.03.013","article-title":"Classification of VUS and unclassified variants in BRCA1 BRCT repeats by molecular dynamics simulation","volume":"18","author":"Sinha","year":"2020","journal-title":"Comput. Struct. Biotechnol. J."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0275","doi-asserted-by":"crossref","first-page":"881","DOI":"10.1126\/science.aaz0326","article-title":"Molecular mechanism of biased signaling in a prototypical G protein\u2013coupled receptor","volume":"367","author":"Suomivuori","year":"2020","journal-title":"Science (80-.)"},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0280","doi-asserted-by":"crossref","first-page":"16159","DOI":"10.1021\/ja064872y","article-title":"Dynamics of Asp23\u2212 Lys28 salt-bridge formation in A\u03b210-35 monomers","volume":"128","author":"Tarus","year":"2006","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0285","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1038\/s41598-020-70863-9","article-title":"An integrated drug repurposing strategy for the rapid identification of potential SARS-CoV-2 viral inhibitors","volume":"10","author":"Trezza","year":"2020","journal-title":"Sci. Rep."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0290","doi-asserted-by":"crossref","first-page":"455","DOI":"10.1002\/jcc.21334","article-title":"AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading","volume":"31","author":"Trott","year":"2010","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0295","doi-asserted-by":"crossref","first-page":"2178","DOI":"10.1021\/acs.jcim.8b00512","article-title":"TTClust: a versatile molecular simulation trajectory clustering program with graphical summaries","volume":"58","author":"Tubiana","year":"2018","journal-title":"J. Chem. Inf. Model."},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0300","series-title":"Molecular Docking and Simulation Studies to Give Insight of Surfactin Amyloid Interaction for Destabilizing Alzheimer\u2019s Ab42 Protofibrils","author":"Verma","year":"2016"},{"key":"10.1016\/j.compbiolchem.2021.107557_bib0305","doi-asserted-by":"crossref","first-page":"4","DOI":"10.1016\/j.ejmech.2014.08.004","article-title":"Molecular dynamics in drug design","volume":"19","author":"Zhao","year":"2015","journal-title":"Eur. J. Med. Chem."}],"container-title":["Computational Biology and Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927121001249?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927121001249?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2025,10,26]],"date-time":"2025-10-26T13:21:14Z","timestamp":1761484874000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1476927121001249"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,10]]},"references-count":61,"alternative-id":["S1476927121001249"],"URL":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2021.107557","relation":{},"ISSN":["1476-9271"],"issn-type":[{"value":"1476-9271","type":"print"}],"subject":[],"published":{"date-parts":[[2021,10]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Amyloid \u03b2 fibrils disruption by kolaviron: Molecular docking and extended molecular dynamics simulation studies","name":"articletitle","label":"Article Title"},{"value":"Computational Biology and Chemistry","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2021.107557","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2021 Elsevier Ltd. All rights reserved.","name":"copyright","label":"Copyright"}],"article-number":"107557"}}