Određivanje fizikalno-kemijskih svojstava i in silico analiza odabranih amino-1,3-benzotiazina

undergraduate thesis

• Title (english): Determination of physico-chemical properties and in silico analysis of the selected amino-1,3-benzothiazines
• Author: Ana Penava
• Mentor: Irena Škorić (mentor)
• Committee member: Irena Škorić (predsjednik povjerenstva)
• Committee member: Dragana Vuk (član povjerenstva)
• Committee member: Lidija Furač (član povjerenstva)
• Granter: University of Zagreb; Faculty of Chemical Engineering and Technology; Zagreb
• Defense date and country: 2019-09-19, Croatia
• Scientific / art field, discipline and subdiscipline: NATURAL SCIENCES; Chemistry

Abstract

Apsorpcija, distribucija, mehanizam i ekskrekcija lijekova ključni su parametri u istraživanju i razvoju lijekova koji određuju bioraspoloživost lijekova i njihov utjecaj na ljudski organizam. Potencijalna biološka aktivnost određenih spojeva može se ispitati in silico analizom. Lipofilnost je jedno od najvažnijih fizikalno-kemijskih svojstava lijekova jer opisuje odnos lijekova i njihovih bioloških, farmakokinetičkih i metaboličkih svojstava. Logaritamska vrijednost particijskog koeficijenta ispitivanog spoja pruža uvid u njegovu lipofilnost, koja opisuje raspodjelu ispitivanog spoja između organske i vodene faze. Logaritamska vrijednost particijskog koeficijenta odabranih 1,3-benzotiazina i amino-1,3-benzotiazina u ovom radu određivala se direktnom metodom, metodom protresanja tikvicom, te na temelju teorijskog proračuna. Na temelju rezultata dobivenih direktnom metodom, može se zaključiti da su određeni derivati 1,3-benzotiazina lipofilni te predstavljaju potencijalne kandidate za daljnja predklinička i klinička ispitivanja kojima se može utvrditi njihova biološka aktivnost.

Abstract (english)

Drug absorption, distribution, metabolism and excretion are key parameters in drug design and development that determine drug bioavailability and drug impact on human body. In silico analysis provides insight into potential drug candidate biological activity. Lipophilicity is one of the most important physicochemical property of a drug because it describes the relationship between drugs and their biological, pharmacokinetic and metabolic properties. Logarithmic value of partition coefficient of a test compound provides insight into its lipophilicity, which describes the distribution of the test compound between an organic and an aqueous phase. Logarithmic values of partition coefficient of selected 1,3-benzothiazines and amino-1,3-benzothiazines in this paper were determined by the direct method, the shake-flask method, and by theoretical calculation. Based on the results obtained by the direct method, it can be concluded that certain 1,3-benzothiazine derivatives are lipophilic and they can be included in further preclinical and clinical trials that can determine their biological activity.

• Keywords: ADME; in silico analiza; lipofilnost; metoda protresanja tikvicom; particijski koeficijent
• Keywords (english): ADME; in silico analysis; lipophilicity; shake-flask method; partition coefficient
• Language: croatian
• URN:NBN: urn:nbn:hr:149:697256
• Study programme: Title: Applied Chemistry - Undergraduate study; specializations in: Environmental chemistry and green technologies, Advanced materials and technologies, Applied organic chemistry; Course: Applied organic chemistry; Study programme type: university; Study level: undergraduate; Academic / professional title: sveučilišni/a prvostupnik/prvostupnica (baccalaureus/baccalaurea) primijenjene kemije (sveučilišni/a prvostupnik/prvostupnica (baccalaureus/baccalaurea) primijenjene kemije)
• Type of resource: Text
• File origin: Born digital
• Access conditions: Open access
• Created on: 2023-05-26 12:53:52