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Adsorption and encapsulation of melittin on covalently functionalized carbon nanotubes; a molecular dynamics simulation study
For the first time, molecular dynamics (MD) simulation was used to examine melittin's adsorption and encapsulation on covalently functionalized carbon nanotubes (fCNTs). The CNT wall and terminals were functionalized with carboxy, hydroxyl, and amine functional groups. The findings demonstrated...
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| Published in: | Computers in biology and medicine 2023-11, Vol.166, p.107393, Article 107393 |
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| creator | Kordzadeh, Azadeh Ramazani SA, Ahmad Mashayekhan, Shohreh |
| description | For the first time, molecular dynamics (MD) simulation was used to examine melittin's adsorption and encapsulation on covalently functionalized carbon nanotubes (fCNTs). The CNT wall and terminals were functionalized with carboxy, hydroxyl, and amine functional groups. The findings demonstrated that the melittin would be adsorbed on the fCNT's outer surface when just the CNT terminal is functionalized. On the other hand, melittin is encapsulated inside the nanotube space when the CNTs' walls and terminals are functionalized. Encapsulated melittin has an alpha-helix structure similar to melittin in a water medium. With the use of parameters like root mean square fluctuations (RMSF) and radius of gyration (Rg), the melittin conformational changes were evaluated. According to the findings, the amine functional group significantly alters the melittin's conformation. The wall and terminals fCNTs with hydroxyl and carboxyl could encapsulate melittin inside them with a stable structure. This result will be useful for the design of peptide carriers.
[Display omitted]
•Molecular dynamics simulations were performed to investigate the encapsulation of melittin on covalently functionalized carbon nanotubes (CNT).•When only the terminal of the CNT is functionalized, melittin is absorbed on the outer surface of the CNT.•When the wall of the CNT is functionalized, melittin is encapsulated inside the CNT.•When melittin is encapsulated inside the CNT, its structure and characteristics are close to the aqueous environment.•It was demonstrated that the melittin structure encapsulated inside carboxyl-functionalized CNTs is similar to the aqueous solution. |
| doi_str_mv | 10.1016/j.compbiomed.2023.107393 |
| format | article |
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[Display omitted]
•Molecular dynamics simulations were performed to investigate the encapsulation of melittin on covalently functionalized carbon nanotubes (CNT).•When only the terminal of the CNT is functionalized, melittin is absorbed on the outer surface of the CNT.•When the wall of the CNT is functionalized, melittin is encapsulated inside the CNT.•When melittin is encapsulated inside the CNT, its structure and characteristics are close to the aqueous environment.•It was demonstrated that the melittin structure encapsulated inside carboxyl-functionalized CNTs is similar to the aqueous solution.</description><identifier>ISSN: 0010-4825</identifier><identifier>ISSN: 1879-0534</identifier><identifier>EISSN: 1879-0534</identifier><identifier>DOI: 10.1016/j.compbiomed.2023.107393</identifier><identifier>PMID: 37741226</identifier><language>eng</language><publisher>United States: Elsevier Ltd</publisher><subject>Adsorption ; Algorithms ; Cancer therapies ; Carbon ; Carbon nanotubes ; Chemotherapy ; Conformation ; Drug delivery systems ; Drug resistance ; Electrons ; Encapsulation ; Functional groups ; Functionalized carbon nanotube ; Graphene ; Investigations ; Melitten - chemistry ; Melittin ; Molecular dynamics ; Molecular Dynamics Simulation ; Nanoparticles ; Nanotechnology ; Nanotubes ; Nanotubes, Carbon - chemistry ; Peptides ; Polylactic acid ; Simulation ; Toxicity</subject><ispartof>Computers in biology and medicine, 2023-11, Vol.166, p.107393, Article 107393</ispartof><rights>2023 Elsevier Ltd</rights><rights>Copyright © 2023 Elsevier Ltd. All rights reserved.</rights><rights>2023. Elsevier Ltd</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c402t-14111b41f2e51da402736a94df53037d29a2a8ec4093bb8781bf109fefdb62253</citedby><cites>FETCH-LOGICAL-c402t-14111b41f2e51da402736a94df53037d29a2a8ec4093bb8781bf109fefdb62253</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>315,786,790,27957,27958</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/37741226$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Kordzadeh, Azadeh</creatorcontrib><creatorcontrib>Ramazani SA, Ahmad</creatorcontrib><creatorcontrib>Mashayekhan, Shohreh</creatorcontrib><title>Adsorption and encapsulation of melittin on covalently functionalized carbon nanotubes; a molecular dynamics simulation study</title><title>Computers in biology and medicine</title><addtitle>Comput Biol Med</addtitle><description>For the first time, molecular dynamics (MD) simulation was used to examine melittin's adsorption and encapsulation on covalently functionalized carbon nanotubes (fCNTs). The CNT wall and terminals were functionalized with carboxy, hydroxyl, and amine functional groups. The findings demonstrated that the melittin would be adsorbed on the fCNT's outer surface when just the CNT terminal is functionalized. On the other hand, melittin is encapsulated inside the nanotube space when the CNTs' walls and terminals are functionalized. Encapsulated melittin has an alpha-helix structure similar to melittin in a water medium. With the use of parameters like root mean square fluctuations (RMSF) and radius of gyration (Rg), the melittin conformational changes were evaluated. According to the findings, the amine functional group significantly alters the melittin's conformation. The wall and terminals fCNTs with hydroxyl and carboxyl could encapsulate melittin inside them with a stable structure. This result will be useful for the design of peptide carriers.
[Display omitted]
•Molecular dynamics simulations were performed to investigate the encapsulation of melittin on covalently functionalized carbon nanotubes (CNT).•When only the terminal of the CNT is functionalized, melittin is absorbed on the outer surface of the CNT.•When the wall of the CNT is functionalized, melittin is encapsulated inside the CNT.•When melittin is encapsulated inside the CNT, its structure and characteristics are close to the aqueous environment.•It was demonstrated that the melittin structure encapsulated inside carboxyl-functionalized CNTs is similar to the aqueous solution.</description><subject>Adsorption</subject><subject>Algorithms</subject><subject>Cancer therapies</subject><subject>Carbon</subject><subject>Carbon nanotubes</subject><subject>Chemotherapy</subject><subject>Conformation</subject><subject>Drug delivery systems</subject><subject>Drug resistance</subject><subject>Electrons</subject><subject>Encapsulation</subject><subject>Functional groups</subject><subject>Functionalized carbon nanotube</subject><subject>Graphene</subject><subject>Investigations</subject><subject>Melitten - chemistry</subject><subject>Melittin</subject><subject>Molecular dynamics</subject><subject>Molecular Dynamics Simulation</subject><subject>Nanoparticles</subject><subject>Nanotechnology</subject><subject>Nanotubes</subject><subject>Nanotubes, Carbon - chemistry</subject><subject>Peptides</subject><subject>Polylactic acid</subject><subject>Simulation</subject><subject>Toxicity</subject><issn>0010-4825</issn><issn>1879-0534</issn><issn>1879-0534</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><recordid>eNqFkU1rFTEUhoNY7LX6FyTgxs1c8zEfGVzV0qpQ6EbXIR8nkEsmGZOZwhX87814exHcuEp485xzOHkQwpTsKaH9x8PepGnWPk1g94wwXuOBj_wF2lExjA3pePsS7QihpGkF6y7R61IOhJCWcPIKXfJhaClj_Q79vrYl5XnxKWIVLYZo1FzWoP4kyeEJgl8WX-8Rm_SoAsQlHLFbo9kQFfwvsNiorCsQVUzLqqF8wgpPKYCpnTK2x6gmbwoufjq3Lstqj2_QhVOhwNvn8wr9uLv9fvO1uX_48u3m-r4xLWFLQ1tKqW6pY9BRq2o28F6NrXUdJ3ywbFRMCajwyLUWg6DaUTI6cFb3jHX8Cn049Z1z-rlCWeTki4EQVIS0FslELyjrmWAVff8PekhrrntulOBs7Ae2UeJEmZxKyeDknP2k8lFSIjdF8iD_KpKbInlSVEvfPQ9Y9fZ2Ljw7qcDnEwD1Rx49ZFmMr17A-gxmkTb5_095ApAgqXs</recordid><startdate>202311</startdate><enddate>202311</enddate><creator>Kordzadeh, Azadeh</creator><creator>Ramazani SA, Ahmad</creator><creator>Mashayekhan, Shohreh</creator><general>Elsevier Ltd</general><general>Elsevier Limited</general><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>3V.</scope><scope>7RV</scope><scope>7X7</scope><scope>7XB</scope><scope>88E</scope><scope>8AL</scope><scope>8AO</scope><scope>8FD</scope><scope>8FE</scope><scope>8FG</scope><scope>8FH</scope><scope>8FI</scope><scope>8FJ</scope><scope>8FK</scope><scope>8G5</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>ARAPS</scope><scope>AZQEC</scope><scope>BBNVY</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>BHPHI</scope><scope>CCPQU</scope><scope>DWQXO</scope><scope>FR3</scope><scope>FYUFA</scope><scope>GHDGH</scope><scope>GNUQQ</scope><scope>GUQSH</scope><scope>HCIFZ</scope><scope>JQ2</scope><scope>K7-</scope><scope>K9.</scope><scope>KB0</scope><scope>LK8</scope><scope>M0N</scope><scope>M0S</scope><scope>M1P</scope><scope>M2O</scope><scope>M7P</scope><scope>M7Z</scope><scope>MBDVC</scope><scope>NAPCQ</scope><scope>P5Z</scope><scope>P62</scope><scope>P64</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>Q9U</scope><scope>7X8</scope></search><sort><creationdate>202311</creationdate><title>Adsorption and encapsulation of melittin on covalently functionalized carbon nanotubes; a molecular dynamics simulation study</title><author>Kordzadeh, Azadeh ; Ramazani SA, Ahmad ; Mashayekhan, Shohreh</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c402t-14111b41f2e51da402736a94df53037d29a2a8ec4093bb8781bf109fefdb62253</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><topic>Adsorption</topic><topic>Algorithms</topic><topic>Cancer therapies</topic><topic>Carbon</topic><topic>Carbon nanotubes</topic><topic>Chemotherapy</topic><topic>Conformation</topic><topic>Drug delivery systems</topic><topic>Drug resistance</topic><topic>Electrons</topic><topic>Encapsulation</topic><topic>Functional groups</topic><topic>Functionalized carbon nanotube</topic><topic>Graphene</topic><topic>Investigations</topic><topic>Melitten - 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Academic</collection><jtitle>Computers in biology and medicine</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Kordzadeh, Azadeh</au><au>Ramazani SA, Ahmad</au><au>Mashayekhan, Shohreh</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Adsorption and encapsulation of melittin on covalently functionalized carbon nanotubes; a molecular dynamics simulation study</atitle><jtitle>Computers in biology and medicine</jtitle><addtitle>Comput Biol Med</addtitle><date>2023-11</date><risdate>2023</risdate><volume>166</volume><spage>107393</spage><pages>107393-</pages><artnum>107393</artnum><issn>0010-4825</issn><issn>1879-0534</issn><eissn>1879-0534</eissn><notes>ObjectType-Article-1</notes><notes>SourceType-Scholarly Journals-1</notes><notes>ObjectType-Feature-2</notes><notes>content type line 23</notes><abstract>For the first time, molecular dynamics (MD) simulation was used to examine melittin's adsorption and encapsulation on covalently functionalized carbon nanotubes (fCNTs). The CNT wall and terminals were functionalized with carboxy, hydroxyl, and amine functional groups. The findings demonstrated that the melittin would be adsorbed on the fCNT's outer surface when just the CNT terminal is functionalized. On the other hand, melittin is encapsulated inside the nanotube space when the CNTs' walls and terminals are functionalized. Encapsulated melittin has an alpha-helix structure similar to melittin in a water medium. With the use of parameters like root mean square fluctuations (RMSF) and radius of gyration (Rg), the melittin conformational changes were evaluated. According to the findings, the amine functional group significantly alters the melittin's conformation. The wall and terminals fCNTs with hydroxyl and carboxyl could encapsulate melittin inside them with a stable structure. This result will be useful for the design of peptide carriers.
[Display omitted]
•Molecular dynamics simulations were performed to investigate the encapsulation of melittin on covalently functionalized carbon nanotubes (CNT).•When only the terminal of the CNT is functionalized, melittin is absorbed on the outer surface of the CNT.•When the wall of the CNT is functionalized, melittin is encapsulated inside the CNT.•When melittin is encapsulated inside the CNT, its structure and characteristics are close to the aqueous environment.•It was demonstrated that the melittin structure encapsulated inside carboxyl-functionalized CNTs is similar to the aqueous solution.</abstract><cop>United States</cop><pub>Elsevier Ltd</pub><pmid>37741226</pmid><doi>10.1016/j.compbiomed.2023.107393</doi></addata></record> |
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| subjects | Adsorption Algorithms Cancer therapies Carbon Carbon nanotubes Chemotherapy Conformation Drug delivery systems Drug resistance Electrons Encapsulation Functional groups Functionalized carbon nanotube Graphene Investigations Melitten - chemistry Melittin Molecular dynamics Molecular Dynamics Simulation Nanoparticles Nanotechnology Nanotubes Nanotubes, Carbon - chemistry Peptides Polylactic acid Simulation Toxicity |
| title | Adsorption and encapsulation of melittin on covalently functionalized carbon nanotubes; a molecular dynamics simulation study |
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