1.Quantitative structure-activity relationship study of tetrahydroimidazobenzodiazepinone anti-HIV drug using three-dimensional holographic vector of atomic interaction field.
Jian-bo TONG ; Gui-zhao LIANG ; Peng ZHOU ; Sheng-wan ZHANG ; Hi ZENG ; Mei-ping LI ; Zhi-liang LI
Acta Pharmaceutica Sinica 2006;41(7):654-658
AIMTo study the quantitative structure-activity relationship ( QSAR) of 23 tetrahydroimidazobenzodiazepinone (TIBO) as anti-HIV drug.
METHODSA newly developed three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) was used to describe the chemical structure of anti-HIV drug-23 TIBO, a partial least square regression (PLS) model was built.
RESULTSThe obtained model with the cumulative multiple correlation coefficient (Rcum(2)), cumulative cross-validated (Qcum(2)) and standard error of estimation (SD) were Rcum(2) = 0. 824, Qcum(2) = 0.778 and SD = 0.56, respectively. The model had favorable estimation stability and good prediction capabilities.
CONCLUSIONSatisfactory results showed that 3D-HoVAIF with definite physic-chemical meanings and easy structural interpretation for structural characterization could preferably express information related to biological activity of TIBO.
Algorithms ; Anti-HIV Agents ; chemistry ; Benzodiazepines ; chemistry ; Holography ; methods ; Imidazoles ; chemistry ; Models, Molecular ; Quantitative Structure-Activity Relationship
2.Molecular Advances in Severe Acute Respiratory Syndrome-associated Coronavirus (SARS-CoV)
Ken Yan Ching Chow ; Hon Chau CHUNG ; Raymond Kin Hi Hui ; Raymond Tsz Yeung Wong ; Yip Wai CHI ; Zeng FANYA ; Frederick Chi Ching Leung
Genomics, Proteomics & Bioinformatics 2003;1(4):247-262
The sudden outbreak of severe acute respiratory syndrome (SARS) in 2002 prompted the establishment of a global scientific network subsuming most of the traditional rivalries in the competitive field of virology. Within months of the SARS outbreak, collaborative work revealed the identity of the disastrous pathogen as SARS-associated coronavirus (SARS-CoV). However, although the rapid identification of the agent represented an important breakthrough, our understanding of the deadly virus remains limited. Detailed biological knowledge is crucial for the development of effective countermeasures, diagnostic tests, vaccines and antiviral drugs against the SARS-CoV. This article reviews the present state of molecular knowledge about SARS-CoV, from the aspects of comparative genomics, molecular biology of viral genes, evolution, and epidemiology, and describes the diagnostic tests and the anti-viral drugs derived so far based on the available molecular information.
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