Theoretical Study on Antitumor Activities of Naphthoquinone Derivatives

doi:10.7503/cjcu20120985

Chem. J. Chinese Universities ›› 2013, Vol. 34 ›› Issue (7): 1731.doi: 10.7503/cjcu20120985

• Physical Chemistry • Previous Articles Next Articles

Theoretical Study on Antitumor Activities of Naphthoquinone Derivatives

FAN Wen-Hai^1,4, ZHANG Li-Hong², ZHANG Zi-Long³, GUO Jing-Fu², REN Ai-Min³, GE Peng-Fei⁴

1. Zhongshan Hospital Affiliated to Dalian University, Dalian 116001, China;
2. School of Physics, Northeast Normal University, Changchun 130024, China;
3. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, China;
4. The First Hospital of Jilin University, Changchun 130021, China

Received:2012-10-30 Online:2013-07-10 Published:2013-06-21

Abstract

Abstract:

A systematic theoretical investigation included 39 kinds natural alkannin derivatives were performed by means of quantum chemical computation method. The ionization potential(IP), electronic affinity(EA) and bond disassociation energy(BDE) of the hydrogen atom in the hydroxyl(O—H) were calculated. The relationship between these physical quantities and the hydroxyl-free radical scavenging activities were analyzed, including the spin density of 5-, 7-, 9-site carbon in the compounds and O14, O16 oxygen, and the effect of EA of molecules on the antitumor activity. The research proves that introducing side chain and unsaturated bond will lead to the decrease of BDE, IP and EA values. All these changes will result in the increase of free radical scavenging activities, which shows that the effect of antineoplastic activity will become more obvious. While introducing large volume group into branch of side chain groups will increase of BDE and IP of the compounds.

Key words: Naphthoquinone derivative, Antitumor activity, Bond disassociation enthalpy, Ionization potential, Electron affinity

CLC Number:

O641

TrendMD:

FAN Wen-Hai, ZHANG Li-Hong, ZHANG Zi-Long, GUO Jing-Fu, REN Ai-Min, GE Peng-Fei. Theoretical Study on Antitumor Activities of Naphthoquinone Derivatives[J]. Chem. J. Chinese Universities, 2013, 34(7): 1731.

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Theoretical Study on Antitumor Activities of Naphthoquinone Derivatives

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