| | SLO | ENG | Cookies and privacy

Bigger font | Smaller font

Show document Help

Title:Identifikacija prevladujočih funkcionalnih skupin v protibakterijskih učinkovinah : diplomsko delo univerzitetnega študijskega programa I. stopnje
Authors:ID Gimpelj, Jan (Author)
ID Bren, Urban (Mentor) More about this mentor... New window
ID Jukič, Marko (Comentor)
Files:.pdf UN_Gimpelj_Jan_2021.pdf (1,98 MB)
MD5: 0E0B457FBC568342B9D935D1BA1533A6
PID: 20.500.12556/dkum/8fdaafa3-fe06-4848-9ff9-ed9a95051a88
 
Language:Slovenian
Work type:Bachelor thesis/paper
Typology:2.11 - Undergraduate Thesis
Organization:FKKT - Faculty of Chemistry and Chemical Engineering
Abstract:Protibakterijske učinkovine predstavljajo pomembna zdravila, saj uničujejo ali zavirajo rast bakterij. Kljub temu se bakterije nenehno razvijajo, in posledično postajajo odporne na vse več protibakterijskih zdravil. Njihova nepravilna in prepogosta uporaba povzroča bakterijsko rezistenco, ki v današnjem času predstavlja veliko težavo, saj povzroča infekcije, ki so težko ozdravljive. Zato smo se v tej diplomski nalogi odločili raziskati prevladujoče funkcionalne skupine v protibakterijskih učinkovinah. Najprej smo pripravili bazo spojin, protibakterijskih in ostalih učinkovin z uporabo baze podatkov Drug Bank. Tem spojinam smo v računalniškem programu KNIME preračunali število funkcionalnih skupin v posameznih spojinah ter vrednosti kemijskih deskriptorjev. Ugotovili smo, da se protibakterijske učinkovine in ostale učinkovine z biološko aktivnostjo bistveno razlikujejo v prisotnosti pomembnih funkcionalnih skupin kot tudi vrednostih kemijskih deskriptorjev. Posledično je opazna tudi razlika v vsebnosti kislih, bazičnih in nevtralnih molekul ter zwitterionov. Rezultati tudi kažejo na različno molekulsko obliko, saj imajo protibakterijske učinkovine nekoliko bolj paličaste oblike, ostale učinkovine pa nekoliko bolj diskaste. Rezultati diplomske naloge nam lahko pomagajo pri nadaljnjih študijah in načrtovanju novih protibakterijskih učinkovin.
Keywords:protibakterijske učinkovine, funkcionalne skupine, kemoinformatika, kemijski prostor, kemijski deskriptorji, bakterijska rezistenca, KNIME
Place of publishing:Maribor
Place of performance:Maribor
Publisher:[J. Gimpelj]
Year of publishing:2021
Number of pages:VIII, 34 str.
PID:20.500.12556/DKUM-79966 New window
UDC:604.4:615.281.9(043.2)
COBISS.SI-ID:79651843 New window
Publication date in DKUM:22.09.2021
Views:818
Downloads:111
Metadata:XML DC-XML DC-RDF
Categories:KTFMB - FKKT
:
Copy citation
  
Average score:(0 votes)
Your score:Voting is allowed only for logged in users.
Share:Bookmark and Share


Hover the mouse pointer over a document title to show the abstract or click on the title to get all document metadata.

Licences

License:CC BY-NC-ND 4.0, Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International
Link:http://creativecommons.org/licenses/by-nc-nd/4.0/
Description:The most restrictive Creative Commons license. This only allows people to download and share the work for no commercial gain and for no other purposes.
Licensing start date:24.08.2021

Secondary language

Language:English
Title:Identification of dominant functional groups in antibacterial compounds
Abstract:Antibacterials represent important drugs in modern medicine as they kill or inhibit the growth of bacteria. However, bacteria are constantly evolving and developing resistance to more and more drugs. Improper and frequent use of antibacterials leads to bacterial resistance, which is a major problem as it causes infections that are near-impossible to cure. Therefore, in this work we investigated the predominant functional groups in antibacterials and compared them to the chemical space occupied by drug with other indications. First, we created a database of antibacterial compounds and other agents using the Drug Bank database. The number of functional groups in each compound and the values of chemical descriptors were calculated for these compounds using the KNIME software. It was found that antibacterials and other compounds with biological activity differ significantly in the number of important functional groups as well as in the values of chemical descriptors. We found also a profound difference in the content of acidic, basic, neutral and zwitterionic species in both studied chemical spaces. Furthermore, we observed a difference in molecular shape, as the antibacterial forms tend to be slightly more rod-shaped compared to the disk-shaped chemical space of drugs for other indications. The results of this thesis may help us in future studies and in the design of novel antibacterial agents.
Keywords:antibacterial compounds, functional groups, chemoinformatics, chemical space, chemical descriptors, bacterial resistance, KNIME


Comments

Leave comment

You must log in to leave a comment.

Comments (0)
0 - 0 / 0
 
There are no comments!

Back
Logos of partners University of Maribor University of Ljubljana University of Primorska University of Nova Gorica