Naslov
QSAR of 1, 4-Benzoxazin-2, 3- and 3, 1-Benzoxazin-2, 4-dione Antimicrobial Analogues

Autori
Jadrijević-Mladar Takač, Milena ; Takač, Vedran ; Kos, Ivan

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

Izvornik
MATH/CHEM/COMP 2008. The Dubrovnik International Course on the Interfaces among Mathematics, Chemistry and Computer Sciences. Program and Book of Abstracts / Graovac, Ante ; Pokrić, Biserka ; Smrečki, Vilko - Zagreb : Institut Ruđer Bošković, 2008, 22-22

ISBN
978-953-6690-74-9

Skup
MATH/CHEM/COMP 2008. The Dubrovnik International Course on the Interfaces among Mathematics, Chemistry and Computer Sciences

Mjesto i datum
Dubrovnik, Hrvatska, 16.06.2008. - 21.06.2008

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
QSAR; molecular descriptors; topological indices; 1; 4-benzoxazin-2; 3-dione; 3; 1-benzoxazin-2; 4-dione; antimicrobial activity

Sažetak
Recently, different benzoxazindione analogues were investigated for their antiviral, antiallergic and tocolytic oxytocin receptor activities. The benzoxazinone analogue efavirenz, i.e. 6-chloro-4-(cycloprophylethynyl)-1, 4-dihydro-4-(trifluoromethyl)-2H-3, 1-benzoxazin-2-one, was approved as antiretroviral drug, a non-nucleoside type of reverse transcriptase inhibitor. In extension of our previous QSAR studies using topological indices, TIs (W, X1, J), the QSAR of 1, 4-benzoxazin-2, 3-dione and 3, 1-benzoxazin-2, 4-dione analogues were explored using different computed molecular descriptors (MDs) and experimentally obtained parameters for antimicrobial activity (MIC). The biological activity were evaluated using G(+) and G(-) test bacteria and Candida monosa. In this study additional TIs and other MDs were explored (CID, X1, X MOD, VRA1, BID, Sv, Se and ALOGP) using multiple linear regression analysis. Previous results have shown significant correlation between antimicrobial activity (MIC) and topological indices (TIs), while in present, which are in good agreement with previously obtained, correlations indicate the preference of biological predictability on the basis of two or more TIs. This approach allows an investigation of influences more than one descriptor on particular system such as combination of constitutional (Sv, Se, ..), topological (ISIZ, MV1, … ), and molecular properties (ALOGP, MLOGP) descriptors. The good correlation was observed using constitutional (Sv) and topological (ZM1V) descriptors and antimicrobial activity (MIC) towards Klebsiella pneumoniae. 1. F. R. Calabri, et al., Eur. J. Med. Chem. 40 (2005) 897-907. 2. USP 7, 056, 914 (J. Torrens, et al., 2006) 3. EP1122245, http://www.freepatentsonline.com/EP1122245B1.html 4. M. Movrin, M. Jadrijević-Mladar, D. Maysinger ; Acta Pharm. Jugosl. 35 (1985) 193-202. 5. M. Movrin, M. Jadrijević-Mladar ; Pharmazie 38 (H. 12) (1983) 883-885.

Izvorni jezik
Engleski

Znanstvena područja
Farmacija

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