Analiza kemijskega prostora, ki ga zavzemajo protibakterijske učinkovine

diplomsko delo univerzitetnega študijskega programa I. stopnje

Staša Velcl (Author), Urban Bren (Mentor), Marko Jukič (Co-mentor)

Abstract

Protibakterijske učinkovine so ena najbolj zastopanih skupin zdravil in predstavljajo enega večjih kliničnih uspehov v moderni medicini. Kljub temu se je zaradi široke in nepravilne klinične prakse pojavlja odpornost na vse skupine protibakterijskih učinkovin. Zaradi tega je ključnega pomena raziskovanje novih protibakterijskih učinkovin, njihovih lastnosti in mehanizmov delovanja. V diplomski nalogi smo s pomočjo molekulskih deskriptorjev opisali kemijski prostor tako protibakterijskih in ostalih učinkovin kot tudi učinkovin, ki delujejo na G+ oz. G- organizme. Problema protibakterijskega prostora smo se lotili z izvedbo bioinformacijske analize spojin s protibakterijskim delovanjem, ki so dosegljive v ChEMBL ter Drugbank bazi podatkov. S programom KNIME smo izračunali vrednosti molekulskih deskriptorjev, ki predstavljajo fizikalno-kemijske lastnosti spojin in jih med seboj primerjali z vrednostmi učinkovin z drugimi terapevtskimi indikacijami. Ugotovili smo, da se kemijski prostor protibakterijskih učinkovin razlikuje od kemijskega prostora drugih učinkovin v večini analiziranih deskriptorjev, prav tako se razlikuje kemijski prostor spojin z delovanjem na G+ organizme od tistega, ki delujejo na G-. Poleg tega smo identificirali točke podobnosti med prostori. Rezultati analize nam lahko pomagajo pri načrtovanju filtrov za načrtovanje novih knjižnic spojin, ki jih uporabljamo za virtualno rešetanje in načrtovanje novih protibakterijskih spojin.

Keywords

bakterijska rezistenca;protibakterijske učinkovine;molekulski deskriptorji;antibiotiki;kemijski prostor;virtualno rešetanje;diplomske naloge;

Data

Language:	Slovenian
Year of publishing:	2020
Typology:	2.11 - Undergraduate Thesis
Organization:	UM FKKT - Faculty of Chemistry and Chemical Engineering
Publisher:	[S. Velcl]
UDC:	577.112(043.2)
COBISS:	34030851
Views:	450
Downloads:	92
Average score:	0 (0 votes)
Metadata:

Other data

Secondary language:	English
Secondary title:	Analysis of chemical space occupied by antibacterial compounds
Secondary abstract:	Antibacterial compounds represent one of the most important interventions for the control of infectious diseases by being one of the major clinical successes in modern medicine. Nevertheless, due to widespread and incorrect clinical use, resistance to all groups of antibacterial compounds is emerging. Because of that, it is crucial to develop new antibacterial compounds and explore existing properties and mechanisms. In this diploma we described the chemical space of antibacterial compounds via calculation of molecular descriptors for both antibacterial and other drugs as well as compunds that effect G+ and G- bacteria. We performed a bioinformatics analysis of the literature data available in the ChEMBL and Drugbank database. With KNIME software, we calculated descriptor values for antibacterial compunds, which represent physicochemical properties, and compared their values to properties of compounds that have other terapeutic indications. This analysis shows that compounds with antibacterial activity have physicochemical property profiles different to other drugs. We also discovered similar for antibacterials active on G+ organisms in comparison to G-. The results of this analysis can help us design new filters to compose new chemical libraries that are used for virtual screeing and design of novel antibacterial compunds.
Secondary keywords:	bacterial resistance;antibacterial compounds;molecular descriptors;antibiotics;chemical space;virtual screening;
Type (COBISS):	Bachelor thesis/paper
Thesis comment:	Univ. v Mariboru, Fak. za kemijo in kemijsko tehnologijo
Pages:	X, 43 str.
ID:	11958379