PAMAM and polyester dendrimers as favipiravir nanocarriers: a comparative study using DFT method
The electronic sensitivity and reactivity of polyamidoamine (PAMAM) and polyester dendrimers toward favipiravir (T705) were inspected using density functional theory method. The T705 drug is adsorbed on the surface of PAMAM and polyester dendrimers with the binding energy of -27.26 and -26.80 kcal m...
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| Veröffentlicht in: | Journal of nanoparticle research : an interdisciplinary forum for nanoscale science and technology 2021-10, Vol.23 (10), p.231-231, Article 231 |
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| container_title | Journal of nanoparticle research : an interdisciplinary forum for nanoscale science and technology |
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| creator | Bazyari-Delavar, Sekineh Badalkhani-Khamseh, Farideh Ebrahim-Habibi, Azadeh Hadipour, Nasser L. |
| description | The electronic sensitivity and reactivity of polyamidoamine (PAMAM) and polyester dendrimers toward favipiravir (T705) were inspected using density functional theory method. The T705 drug is adsorbed on the surface of PAMAM and polyester dendrimers with the binding energy of -27.26 and -26.80 kcal mol
−1
, respectively, in the solvent phase. The energy gap of PAMAM and polyester dendrimers reduced by about 32% and 27%, indicating that the electrical conductance of carriers become 8.16 × 10
23
and 4.41 × 10
22
times higher, upon T705 adsorption. The work function (Φ) value of PAMAM and polyester is changed about 1.53 and 0.71 eV, respectively. Thus, PAMAM dendrimer is about 2.5 times stronger Φ-type sensor than polyester dendrimer. The recovery time for T705 desorption from the PAMAM and polyester surface is predicted to be 9.2 × 10
3
and 4.2 × 10
3
s, respectively, at physiological environment. |
| doi_str_mv | 10.1007/s11051-021-05245-x |
| format | Article |
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−1
, respectively, in the solvent phase. The energy gap of PAMAM and polyester dendrimers reduced by about 32% and 27%, indicating that the electrical conductance of carriers become 8.16 × 10
23
and 4.41 × 10
22
times higher, upon T705 adsorption. The work function (Φ) value of PAMAM and polyester is changed about 1.53 and 0.71 eV, respectively. Thus, PAMAM dendrimer is about 2.5 times stronger Φ-type sensor than polyester dendrimer. The recovery time for T705 desorption from the PAMAM and polyester surface is predicted to be 9.2 × 10
3
and 4.2 × 10
3
s, respectively, at physiological environment.</description><identifier>ISSN: 1388-0764</identifier><identifier>EISSN: 1572-896X</identifier><identifier>DOI: 10.1007/s11051-021-05245-x</identifier><identifier>PMID: 34690536</identifier><language>eng</language><publisher>Dordrecht: Springer Netherlands</publisher><subject>Characterization and Evaluation of Materials ; Chemistry and Materials Science ; Comparative studies ; Dendrimers ; Density functional theory ; Electrical resistivity ; Energy gap ; Inorganic Chemistry ; Lasers ; Materials Science ; Nanoparticles ; Nanotechnology ; Optical Devices ; Optics ; Photonics ; Physical Chemistry ; Polyesters ; Recovery time ; Research Paper ; Work functions</subject><ispartof>Journal of nanoparticle research : an interdisciplinary forum for nanoscale science and technology, 2021-10, Vol.23 (10), p.231-231, Article 231</ispartof><rights>The Author(s), under exclusive licence to Springer Nature B.V. 2021</rights><rights>The Author(s), under exclusive licence to Springer Nature B.V. 2021.</rights><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c451t-21dc577d01a4a2ddbc7a8fc99cdb00e418285db8325b0ca6f55462c251f4e0bb3</citedby><cites>FETCH-LOGICAL-c451t-21dc577d01a4a2ddbc7a8fc99cdb00e418285db8325b0ca6f55462c251f4e0bb3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s11051-021-05245-x$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s11051-021-05245-x$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>230,314,780,784,885,27924,27925,41488,42557,51319</link.rule.ids></links><search><creatorcontrib>Bazyari-Delavar, Sekineh</creatorcontrib><creatorcontrib>Badalkhani-Khamseh, Farideh</creatorcontrib><creatorcontrib>Ebrahim-Habibi, Azadeh</creatorcontrib><creatorcontrib>Hadipour, Nasser L.</creatorcontrib><title>PAMAM and polyester dendrimers as favipiravir nanocarriers: a comparative study using DFT method</title><title>Journal of nanoparticle research : an interdisciplinary forum for nanoscale science and technology</title><addtitle>J Nanopart Res</addtitle><description>The electronic sensitivity and reactivity of polyamidoamine (PAMAM) and polyester dendrimers toward favipiravir (T705) were inspected using density functional theory method. The T705 drug is adsorbed on the surface of PAMAM and polyester dendrimers with the binding energy of -27.26 and -26.80 kcal mol
−1
, respectively, in the solvent phase. The energy gap of PAMAM and polyester dendrimers reduced by about 32% and 27%, indicating that the electrical conductance of carriers become 8.16 × 10
23
and 4.41 × 10
22
times higher, upon T705 adsorption. The work function (Φ) value of PAMAM and polyester is changed about 1.53 and 0.71 eV, respectively. Thus, PAMAM dendrimer is about 2.5 times stronger Φ-type sensor than polyester dendrimer. The recovery time for T705 desorption from the PAMAM and polyester surface is predicted to be 9.2 × 10
3
and 4.2 × 10
3
s, respectively, at physiological environment.</description><subject>Characterization and Evaluation of Materials</subject><subject>Chemistry and Materials Science</subject><subject>Comparative studies</subject><subject>Dendrimers</subject><subject>Density functional theory</subject><subject>Electrical resistivity</subject><subject>Energy gap</subject><subject>Inorganic Chemistry</subject><subject>Lasers</subject><subject>Materials Science</subject><subject>Nanoparticles</subject><subject>Nanotechnology</subject><subject>Optical Devices</subject><subject>Optics</subject><subject>Photonics</subject><subject>Physical Chemistry</subject><subject>Polyesters</subject><subject>Recovery time</subject><subject>Research Paper</subject><subject>Work 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L.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>PAMAM and polyester dendrimers as favipiravir nanocarriers: a comparative study using DFT method</atitle><jtitle>Journal of nanoparticle research : an interdisciplinary forum for nanoscale science and technology</jtitle><stitle>J Nanopart Res</stitle><date>2021-10-01</date><risdate>2021</risdate><volume>23</volume><issue>10</issue><spage>231</spage><epage>231</epage><pages>231-231</pages><artnum>231</artnum><issn>1388-0764</issn><eissn>1572-896X</eissn><abstract>The electronic sensitivity and reactivity of polyamidoamine (PAMAM) and polyester dendrimers toward favipiravir (T705) were inspected using density functional theory method. The T705 drug is adsorbed on the surface of PAMAM and polyester dendrimers with the binding energy of -27.26 and -26.80 kcal mol
−1
, respectively, in the solvent phase. The energy gap of PAMAM and polyester dendrimers reduced by about 32% and 27%, indicating that the electrical conductance of carriers become 8.16 × 10
23
and 4.41 × 10
22
times higher, upon T705 adsorption. The work function (Φ) value of PAMAM and polyester is changed about 1.53 and 0.71 eV, respectively. Thus, PAMAM dendrimer is about 2.5 times stronger Φ-type sensor than polyester dendrimer. The recovery time for T705 desorption from the PAMAM and polyester surface is predicted to be 9.2 × 10
3
and 4.2 × 10
3
s, respectively, at physiological environment.</abstract><cop>Dordrecht</cop><pub>Springer Netherlands</pub><pmid>34690536</pmid><doi>10.1007/s11051-021-05245-x</doi><tpages>1</tpages><oa>free_for_read</oa></addata></record> |
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| issn | 1388-0764 1572-896X |
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| source | SpringerLink Journals - AutoHoldings |
| subjects | Characterization and Evaluation of Materials Chemistry and Materials Science Comparative studies Dendrimers Density functional theory Electrical resistivity Energy gap Inorganic Chemistry Lasers Materials Science Nanoparticles Nanotechnology Optical Devices Optics Photonics Physical Chemistry Polyesters Recovery time Research Paper Work functions |
| title | PAMAM and polyester dendrimers as favipiravir nanocarriers: a comparative study using DFT method |
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