Journal of Antivirals & Antiretrovirals
Open Access
ISSN: 1948-5964
ISSN: 1948-5964
Dong-Qing Wei
Scientific Tracks Abstracts: JAA
Structural bioinformatics tools and databases have been developed and applied to study diversifi ed biological problems. Molecular modeling tools were developed to generate 3D structure from sequences of novel gene. It allows us pursue structure based drug design. Applications were made to drug design for SARS, H5N1 and HIV. A octapeptide AVLQSGFR designed by us was synthesized and its antiviral potential against SARS coronavirus (BJ-01) was assessed, which demonstrates that AVLQSGFR is the most active in inhibiting replication of the SARS coronavirus compared with other compounds reported so far(EC50 is 2.7�10-2mg/L, and its selectivity index is more than 3704). We have built an eff ective component Database of the Traditional Chinese Medicine(TCMD), which contains 3-D structures of 10000 diff erent compounds from various sources of traditional Chinese medicines. Th e database is screened with various cheminformatics tools, many promising molecules were obtained, for example, agaritine and gx-50 was singled out through similarity search, molecular docking and molecular dynamics simulations. Experimental studies were carried out to test the eff ectiveness of these molecules. In our structural bioinformatics studies, the three-dimensional (3D) structures of selected enzymes were built, for example, 2C19, 2E1. By a series of docking studies and MD simulations, the binding affi nities of existing drugs with various CYP enzymes were analyzed to understand role of SNPs, which accord well with the results obtained from photo-affi nity labeling studies, and will be very useful for conducting mutagenesis studies, providing useful information for drug metabolism and personalization of drug treatments, as well as stimulating novel strategies for fi nding desired personalized drugs.
Prof. Dong-Qing Wei, obtained his Ph.D. at the age 24, is the deputy director at the Luc Montagnier BioMedical Research Institute and acting head, Department of Bioinformatics and Biostatistics, College of Life Science and Biotechnology, Shanghai Jiaotong University, Shanghai, China, editor-in-Chief, ?Interdisciplinary Sciences- Computational Life Sciences?, chairman, International Association of Scientists in the Interdisciplinary Areas(IASIA). Prof. Wei?s research is in the general area of structural bioinformatics and computational physics. He has made many important contributions to sciences. With more than 100 journal papers and SCI 2700 citations, he is becoming a leading fi gure in the area of structural bioinformatics and computational physics.