Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation

Search Page

Filters

My NCBI Filters

Results by year

Table representation of search results timeline featuring number of search results per year.

Year Number of Results
1999 1
2004 1
2006 1
2008 2
2009 2
2011 1
2012 2
2014 2
2015 2
2016 4
2018 1
2021 1
2023 3
2024 1

Text availability

Article attribute

Article type

Publication date

Search Results

22 results

Results by year

Filters applied: . Clear all
Page 1
Combinatorial QSAR modeling of P-glycoprotein substrates.
de Cerqueira Lima P, Golbraikh A, Oloff S, Xiao Y, Tropsha A. de Cerqueira Lima P, et al. J Chem Inf Model. 2006 May-Jun;46(3):1245-54. doi: 10.1021/ci0504317. J Chem Inf Model. 2006. PMID: 16711744
Recently, we have begun to explore a combinatorial QSAR approach which employs various combinations of optimization methods and descriptor types and includes rigorous and consistent model validation (Kovatcheva, A.; Golbraikh, A.; Oloff, S.; Xiao, Y.; Zheng, W.; Wolschann, …
Recently, we have begun to explore a combinatorial QSAR approach which employs various combinations of optimization methods and descriptor t …
Identification of Promising Sulfonamide Chalcones as Inhibitors of SARS-CoV-2 3CLpro through Structure-Based Virtual Screening and Experimental Approaches.
Pojtanadithee P, Hengphasatporn K, Suroengrit A, Boonyasuppayakorn S, Wilasluck P, Deetanya P, Wangkanont K, Sukanadi IP, Chavasiri W, Wolschann P, Langer T, Shigeta Y, Maitarad P, Sanachai K, Rungrotmongkol T. Pojtanadithee P, et al. J Chem Inf Model. 2023 Aug 28;63(16):5244-5258. doi: 10.1021/acs.jcim.3c00663. Epub 2023 Aug 15. J Chem Inf Model. 2023. PMID: 37581276
Enhancing solubility and stability of sorafenib through cyclodextrin-based inclusion complexation: in silico and in vitro studies.
Aman A, Ali S, Mahalapbutr P, Krusong K, Wolschann P, Rungrotmongkol T. Aman A, et al. RSC Adv. 2023 Sep 11;13(39):27244-27254. doi: 10.1039/d3ra03867j. eCollection 2023 Sep 8. RSC Adv. 2023. PMID: 37701271 Free PMC article.
The 200 ns molecular dynamics simulations revealed that SOR could form inclusion complexes with all CDs in two possible orientations: pyridine group insertion (P-form) and chlorobenzotrifluoride group insertion (C-form), primarily driven by van der Waals interactions. ...
The 200 ns molecular dynamics simulations revealed that SOR could form inclusion complexes with all CDs in two possible orientations: pyridi …
Stability improvement of UV-filter between methoxy cinnamic acid derivatives and cyclodextrins inclusion complexes based on DFT and TD-DFT investigations.
Promkatkaew M, Boonsri P, Suramitr S, Karpkird T, Wolschann P, Hannongbua S. Promkatkaew M, et al. J Mol Graph Model. 2023 Dec;125:108619. doi: 10.1016/j.jmgm.2023.108619. Epub 2023 Aug 30. J Mol Graph Model. 2023. PMID: 37666055
All geometries of MCA derivatives (4-MCA, 245-MCA, 246-MCA), three types of CD (alphaCD, betaCD, gammaCD), and five host-guest inclusion complexes between MCA and CD consisting of 4-MCA/alphaCD (1), 4-MCA/betaCD (2), 245-MCA/betaCD (3), 246-MCA/betaCD (4), and 246-MCA/gammaCD (5) …
All geometries of MCA derivatives (4-MCA, 245-MCA, 246-MCA), three types of CD (alphaCD, betaCD, gammaCD), and five host-guest inclusion com …
Theoretical and Experimental Studies on Inclusion Complexes of Pinostrobin and β-Cyclodextrins.
Kicuntod J, Sangpheak K, Mueller M, Wolschann P, Viernstein H, Yanaka S, Kato K, Chavasiri W, Pongsawasdi P, Kungwan N, Rungrotmongkol T. Kicuntod J, et al. Sci Pharm. 2018 Jan 30;86(1):5. doi: 10.3390/scipharm86010005. Sci Pharm. 2018. PMID: 29385698 Free PMC article.
Two-dimensional nuclear magnetic resonance (2D-NMR) and steered molecular dynamics (SMD) simulation revealed two different binding modes of PNS, i.e., its phenyl- (P-PNS) and chromone- (C-PNS) rings preferably inserted into the cavity of betaCD derivatives whilst only one …
Two-dimensional nuclear magnetic resonance (2D-NMR) and steered molecular dynamics (SMD) simulation revealed two different binding modes of …
Inclusion complexation of pinostrobin with various cyclodextrin derivatives.
Kicuntod J, Khuntawee W, Wolschann P, Pongsawasdi P, Chavasiri W, Kungwan N, Rungrotmongkol T. Kicuntod J, et al. J Mol Graph Model. 2016 Jan;63:91-8. doi: 10.1016/j.jmgm.2015.11.005. Epub 2015 Nov 12. J Mol Graph Model. 2016. PMID: 26709752
PNS was able to form complexes with betaCD and all four of its derivatives by either the chromone (C-PNS) or phenyl (P-PNS) ring dipping toward the cavity. According to the molecular mechanics-generalized Born surface area binding free energy values, the stability of the d …
PNS was able to form complexes with betaCD and all four of its derivatives by either the chromone (C-PNS) or phenyl (P-PNS) ring dipp …
Enhancing solubility and stability of piperine using β-cyclodextrin derivatives: computational and experimental investigations.
Ali S, Saokaew P, Aman A, Todsaporn D, Sanachai K, Krusong K, Hannongbua S, Wolschann P, Mahalapbutr P, Rungrotmongkol T. Ali S, et al. J Biomol Struct Dyn. 2024 Jan 23:1-14. doi: 10.1080/07391102.2024.2305696. Online ahead of print. J Biomol Struct Dyn. 2024. PMID: 38260962
The results revealed the formation of two types of inclusion complexes: the P-form and M-form involving the insertion of piperidine moiety and the methylene-di-oxy-phenyl moiety, respectively. ...
The results revealed the formation of two types of inclusion complexes: the P-form and M-form involving the insertion of piperidine m …
Effect of Cyclodextrin Types and Co-Solvent on Solubility of a Poorly Water Soluble Drug.
Charumanee S, Okonogi S, Sirithunyalug J, Wolschann P, Viernstein H. Charumanee S, et al. Sci Pharm. 2016 Oct 18;84(4):694-704. doi: 10.3390/scipharm84040694. Sci Pharm. 2016. PMID: 27763573 Free PMC article.
The phase solubility measurements of the drug in aqueous solutions of CDs, beta-CD and gamma-CD exhibited diagrams of A(L)-type, whereas 2,6-dimethyl-beta-CD revealed A(P)-type. The destabilizing effect of ethanol as a co-solvent was observed for all complexes regardless o …
The phase solubility measurements of the drug in aqueous solutions of CDs, beta-CD and gamma-CD exhibited diagrams of A(L)-type, whereas 2,6 …
22 results