PMID- 35520196
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20220716
IS  - 2046-2069 (Electronic)
IS  - 2046-2069 (Linking)
VI  - 9
IP  - 8
DP  - 2019 Jan 30
TI  - Relevance of silica surface morphology in Ampyra adsorption. Insights from 
      quantum chemical calculations.
PG  - 4415-4421
LID - 10.1039/c8ra08792j [doi]
AB  - Theoretical calculations are performed using the Vienna Ab-initio simulation 
      package (VASP) to understand the mechanisms that control the adsorption of Ampyra 
      drug on the different crystallographic planes of beta-cristobalite: the hydroxylated 
      (111) and (100) surfaces. The Ampyra-silica interaction is most favored on the 
      (100) surface where the entire ring of the molecule interacts with the surface 
      while on the (111) face, lesser exchange and fewer non-polar atoms are involved. 
      Calculations show that the interactions mainly occur at the interface between the 
      Ampyra and the closest silanol groups, according to the formation of the 
      H-bonding interactions. The results indicate that the H-bonds have an important 
      influence on the adsorption of the Ampyra. In consequence, adsorption on the 
      (111) surface is observed to a lesser extent than on the (100) surface according 
      the smaller hydroxyl density.
CI  - This journal is (c) The Royal Society of Chemistry.
FAU - Grau, E Noseda
AU  - Grau EN
AD  - Instituto de Fisica del Sur (IFISUR), Departamento de Fisica, Universidad 
      Nacional del Sur (UNS), CONICET Av. L. N. Alem 1253 B8000CPB - Bahia Blanca 
      Argentina ssimonet@uns.edu.ar.
AD  - Comision de Investigaciones Cientificas (CIC) Calle 526 e/10 y 11 1900 - La Plata 
      Argentina.
FAU - Roman, G
AU  - Roman G
AD  - Instituto de Fisica del Sur (IFISUR), Departamento de Fisica, Universidad 
      Nacional del Sur (UNS), CONICET Av. L. N. Alem 1253 B8000CPB - Bahia Blanca 
      Argentina ssimonet@uns.edu.ar.
FAU - Company, A Diaz
AU  - Company AD
AD  - Instituto de Fisica del Sur (IFISUR), Departamento de Fisica, Universidad 
      Nacional del Sur (UNS), CONICET Av. L. N. Alem 1253 B8000CPB - Bahia Blanca 
      Argentina ssimonet@uns.edu.ar.
AD  - Comision de Investigaciones Cientificas (CIC) Calle 526 e/10 y 11 1900 - La Plata 
      Argentina.
FAU - Brizuela, G
AU  - Brizuela G
AD  - Instituto de Fisica del Sur (IFISUR), Departamento de Fisica, Universidad 
      Nacional del Sur (UNS), CONICET Av. L. N. Alem 1253 B8000CPB - Bahia Blanca 
      Argentina ssimonet@uns.edu.ar.
FAU - Juan, A
AU  - Juan A
AD  - Instituto de Fisica del Sur (IFISUR), Departamento de Fisica, Universidad 
      Nacional del Sur (UNS), CONICET Av. L. N. Alem 1253 B8000CPB - Bahia Blanca 
      Argentina ssimonet@uns.edu.ar.
FAU - Simonetti, S
AU  - Simonetti S
AUID- ORCID: 0000-0001-6599-3099
AD  - Instituto de Fisica del Sur (IFISUR), Departamento de Fisica, Universidad 
      Nacional del Sur (UNS), CONICET Av. L. N. Alem 1253 B8000CPB - Bahia Blanca 
      Argentina ssimonet@uns.edu.ar.
AD  - Universidad Tecnologica Nacional (UTN) 11 de Abril 461 B8000LMI - Bahia Blanca 
      Argentina.
LA  - eng
PT  - Journal Article
DEP - 20190205
PL  - England
TA  - RSC Adv
JT  - RSC advances
JID - 101581657
PMC - PMC9060630
COIS- There are no conflicts of interest to declare.
EDAT- 2019/02/05 00:00
MHDA- 2019/02/05 00:01
PMCR- 2019/02/05
CRDT- 2022/05/06 06:10
PHST- 2018/10/25 00:00 [received]
PHST- 2019/01/14 00:00 [accepted]
PHST- 2022/05/06 06:10 [entrez]
PHST- 2019/02/05 00:00 [pubmed]
PHST- 2019/02/05 00:01 [medline]
PHST- 2019/02/05 00:00 [pmc-release]
AID - c8ra08792j [pii]
AID - 10.1039/c8ra08792j [doi]
PST - epublish
SO  - RSC Adv. 2019 Feb 5;9(8):4415-4421. doi: 10.1039/c8ra08792j. eCollection 2019 Jan 
      30.