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3DIS : An expert system for in silico drug design and discovery


Starčević, Antonio; Diminić, Janko; Zucko, Jurica; Long, Paul F.; Cullum, John; Hranueli, Daslav
3DIS : An expert system for in silico drug design and discovery // Proceedings of the 7th International Congress of Food Technologists, Biotechnologists and Nutritionists / Medić, Helga (ur.).
Zagreb: Croatian Society of Food Technologists, Biotechnologists and Nutritionists, 2011. str. 10-15 (predavanje, međunarodna recenzija, cjeloviti rad (in extenso), znanstveni)


Naslov
3DIS : An expert system for in silico drug design and discovery

Autori
Starčević, Antonio ; Diminić, Janko ; Zucko, Jurica ; Long, Paul F. ; Cullum, John ; Hranueli, Daslav

Vrsta, podvrsta i kategorija rada
Radovi u zbornicima skupova, cjeloviti rad (in extenso), znanstveni

Izvornik
Proceedings of the 7th International Congress of Food Technologists, Biotechnologists and Nutritionists / Medić, Helga - Zagreb : Croatian Society of Food Technologists, Biotechnologists and Nutritionists, 2011, 10-15

ISBN
978-953-99725-4-5

Skup
International Congress of Food Technologists, Biotechnologists and Nutritionists (7 ; 2011)

Mjesto i datum
Opatija, Hrvatska, 20-23. 09. 2011

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
Natural products; gene-clusters; annotation; recombinatorial biosynthesis; databases

Sažetak
Bacterial natural products are important sources of chemical diversity for commercial exploitation by the pharmaceutical industry. In the past few years there has been a lot of interest in generating new compounds as potential drug candidates by manipulating the programming of biosynthetic gene-clusters in vitro. In order to assist this process a novel expert system for in silico drug design and discovery was developed (3DIS). Te expert system has server-client architecture, with analysis being carried out on the server and a Java user interface for the client which can be a PC, Mac or Linux. 3DIS consist of two program packages: for semi-automatic DNA sequence analysis (ClustScan) and for the generation of novel gene-clusters by virtual homeologous recombination (CompGen). ClustScan and CompGen were used to generate two specialised databases. CSDB is a ClustScan database of well characterised polyketide and nonribosomal peptide natural products. Te database contains 170 uniformly annotated natural product gene-clusters. In contrast, r-CSDB is a virtual compound database for molecular modelling studies produced by the CompGen program package and contains more than 11, 796 novel compounds. In silico studies are only useful if it is possible to generate strains producing them. Continuing progress in synthetic biology will improve methods to achieve that. A major issue for the pharmaceutical industry is maintaining a continuous supply of promising new leads for drug development. We propose that recombinatorial biosynthesis ofers a new and exciting strategy whereby large and chemically diverse libraries of polyketides can frst be screened in silico and then gener-ated in the laboratory for further new lead development. Given that many polyketides are used clinically as antimicrobials, the 3DIS comes at an important time when with ever increasing numbers of pathogens are becoming resistant to our current antibiotic armamentarium.

Izvorni jezik
Engleski

Znanstvena područja
Biotehnologija



POVEZANOST RADA


Projekt / tema
058-0000000-3475 - Generiranje potencijalnih lijekova u uvjetima in silico (Daslav Hranueli, )

Ustanove
Prehrambeno-biotehnološki fakultet, Zagreb