Identifikacija prevladujočih funkcionalnih skupin v protibakterijskih učinkovinah

diplomsko delo univerzitetnega študijskega programa I. stopnje

Jan Gimpelj (Author), Urban Bren (Mentor), Marko Jukič (Co-mentor)

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;diplomske naloge;

Data

Language:	Slovenian
Year of publishing:	2021
Typology:	2.11 - Undergraduate Thesis
Organization:	UM FKKT - Faculty of Chemistry and Chemical Engineering
Publisher:	[J. Gimpelj]
UDC:	604.4:615.281.9(043.2)
COBISS:	79651843
Views:	239
Downloads:	43
Average score:	0 (0 votes)
Metadata:

Other data

Secondary language:	English
Secondary title:	Identification of dominant functional groups in antibacterial compounds
Secondary 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.
Secondary keywords:	antibacterial compounds;functional groups;chemoinformatics;chemical space;chemical descriptors;bacterial resistance;KNIME;
Type (COBISS):	Bachelor thesis/paper
Thesis comment:	Univ. v Mariboru, Fak. za kemijo in kemijsko tehnologijo
Pages:	VIII, 34 str.
ID:	13276610