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Atomic Charges of Flavone Derivatives by Semiempirical Model Calculation
Yakhak Hoeji 2017;61(4):216-221
Published online August 30, 2017
© 2017 The Pharmaceutical Society of Korea.

Kyung Lae Park and Ha Young Jang#

College of Pharmacy, Chungnam National University, Daejeon 34134, Korea
Correspondence to: Ha Young Jang
College of Pharmacy, Chungnam National University, Daejeon 34134, Korea
Tel.: 042-821-5938 Fax.: 042-821-6566 E-mail: besof@hanmail.net
Received July 19, 2017; Revised August 20, 2017; Accepted August 26, 2017.
Abstract
For the prediction of atomic properties of some flavone derivatives, semiempirical quantum mechanical calculation was performed using the structures from the protein data bank. The structures were geometrically optimized in the framework of molecular mechanics and the atomic charges were calculated with the AM1 method. These virtual compounds with explicit atomic charges shall be used for the prediction of molecular interactions in the complex with various receptors, which are known as bioactive proteins. The results showed consistent values with partial atomic charges of constituents in protein, adopted in the main molecular mechanics forcefield.
Keywords : flavonoids, partial charge, semiempirical method, molecular mechanics


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