Title:
皮膚膜の分子シミュレーションを使用して活性分子をテストする方法及びシステム
Document Type and Number:
Japanese Patent JP6883454
Kind Code:
B2
Abstract:
A system and method for testing of active molecules using simulation of skin membrane have been provided. The present disclosure provides a molecular level model of the skins upper protective layer Stratum-Corneum. The systems consist of a molecular model of the skin's upper layer stratum corneum and permeate molecules. A protocol have been developed to perform molecular dynamics simulations which can be automated. The system predicts the permeability, partition coefficient and diffusivity of different active molecules like drugs and cosmetics through mentioned skin model using multiple molecule in single window constrained molecular dynamics simulations.
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Inventors:
Gupta, Rakesh
Dodashi, Ballaramas Slider
Rye, Vena
Dodashi, Ballaramas Slider
Rye, Vena
Application Number:
JP2017056984A
Publication Date:
June 09, 2021
Filing Date:
March 23, 2017
Export Citation:
Assignee:
TATA Consultancy Services Limited
International Classes:
G16C10/00; G16C20/64
Domestic Patent References:
| JP8016551A |
Other References:
SHINODA Wataru,Permeability across lipid membranes,Biochimica et Biophysica Acta,2016年 4月14日,Vol.1858,pp.2254-2265
TORIN Huzil J.,Drug delivery through the skin: molecular simulations of barrier lipids to design more effective noninvasive dermal and transdermal delivery systems for small molecules, biologics, and cosmetics,Wiley Interdiscip Rev Nanomed Nanobiotechnol.,2011年,Vol.3 No.5,pp.449-462
WAN Guang,Interaction of menthol with mixed-lipid bilayer of stratum corneum: A coarse-grained simulation study,Journal of Molecular Graphics and Modelling,2015年 6月18日,Vol.60,pp.98-107
TORIN Huzil J.,Drug delivery through the skin: molecular simulations of barrier lipids to design more effective noninvasive dermal and transdermal delivery systems for small molecules, biologics, and cosmetics,Wiley Interdiscip Rev Nanomed Nanobiotechnol.,2011年,Vol.3 No.5,pp.449-462
WAN Guang,Interaction of menthol with mixed-lipid bilayer of stratum corneum: A coarse-grained simulation study,Journal of Molecular Graphics and Modelling,2015年 6月18日,Vol.60,pp.98-107
Attorney, Agent or Firm:
Yoshiyuki Inaba
Toshifumi Onuki
Akihiko Eguchi
Kazuhiko Naito
Toyotaka Abe
Toshifumi Onuki
Akihiko Eguchi
Kazuhiko Naito
Toyotaka Abe