TY - JOUR
T1 - Molecular modeling of drug-DNA interactions
T2 - Virtual screening to structure-based design
AU - MA, Edmond Dik Lung
AU - Chan, Daniel Shiu Hin
AU - Lee, Paul
AU - Kwan, Maria Hiu Tung
AU - Leung, Chung Hang
N1 - Funding Information:
This work was supported by the Hong Kong Baptist University ( FRG2/09-10/070 and FRG2/10-11/008 ), Centre for Cancer and Inflammation Research, School of Chinese Medicine (CCIR-SCM, HKBU) and The Hong Kong Anti-Cancer Society (HKACS) Research Grant.
PY - 2011/8
Y1 - 2011/8
N2 - Virtual ligand screening (VLS) and structure-based design are strategies that have been routinely used for the development of pharmaceuticals, particularly those targeting enzymes and other protein targets. In recent years, an increased understanding of the role played by nucleic acids in biological systems made DNA an alternative candidate for the development of new drugs. This review highlights some successful applications of molecular modeling in virtual ligand screening and structure-based design of organic and inorganic molecules that target non-canonical nucleic acid structures such as G-quadruplex and triplex DNA.
AB - Virtual ligand screening (VLS) and structure-based design are strategies that have been routinely used for the development of pharmaceuticals, particularly those targeting enzymes and other protein targets. In recent years, an increased understanding of the role played by nucleic acids in biological systems made DNA an alternative candidate for the development of new drugs. This review highlights some successful applications of molecular modeling in virtual ligand screening and structure-based design of organic and inorganic molecules that target non-canonical nucleic acid structures such as G-quadruplex and triplex DNA.
KW - Drug-DNA interactions
KW - G-quadruplex DNA
KW - Structure-based design
KW - Virtual screening
UR - http://www.scopus.com/inward/record.url?scp=79960697801&partnerID=8YFLogxK
U2 - 10.1016/j.biochi.2011.04.002
DO - 10.1016/j.biochi.2011.04.002
M3 - Short survey
AN - SCOPUS:79960697801
SN - 0300-9084
VL - 93
SP - 1252
EP - 1266
JO - Biochimie
JF - Biochimie
IS - 8
ER -