Naslov
Comparative modeling of anesthetic activities of organic compounds by semi-empirical structural parameters and topological descriptors

Autori
Lučić, Bono ; Bešlo, Drago ; Vikić-Topić, Dražen ; Trinajstić, Nenad

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Math/Chem/Comp 2017, Book Of Abstracts / Vančik, Hrvoje and Cioslowski, Jerzy - , 2017, 29-29

Skup
Math/Chem/Comp 2017, MC2-29 (The 29th Internationale Course and Conference on the Interfaces among Mathematics, Chemistry and Computer Sciences)

Mjesto i datum
Dubrovnik, Hrvatska, 19.06.2017. - 24.06.2017

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
anesthetics ; polarizability ; ionization potential ; descriptors

Sažetak
Anesthetics can reversibly block electrical activity, and it appears that they span a large space of variety of chemical structures. The mechanism of action of local anesthetics was investigated in attempts to relate minimum blocking concentrations (MBC) of compounds to their polarizabilities and ionization potentials [1]. It was found that the logarithm of MBC, defined as the minimum anesthetic’s concentration in the external solution necessary for complete block of membrane’s excitability, is significantly correlated with a descriptor calculated as the product of polarizability and ionization potential of compounds. Later, Kier et al. [2] developed a very significant linear correlation of product- connectivity index [3] with polarizability and anesthetic activitiy expressed as log (MBC). In this work we developed models of anesthetic activities starting from polarizability, ionization potentials and other enthalpy parameters that are indicators of reactivity a molecule, and compared them with the structure- activity models based on connectivity. These models were also compared with other models based on topological descriptors and we found that anesthetic activity of 39 compounds are strongly related to size-dependent descriptors. Based on these results, suggestion for selection of data set of compounds and their properties/activites that will be used in testing the validation of usefulness of novel descriptors are proposed.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Biologija, Interdisciplinarne prirodne znanosti

POVEZANOST RADA