Estimation of admet properties of DFH4 and its novel derivatives
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2023-05-18 12:37
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547.2:615.015 (1)
Chimie organică (484)
Farmacologie. Terapeutică. Toxicologie (1592)
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BOLOCAN (SECARA), Natalia, DUKA, Gh.. Estimation of admet properties of DFH4 and its novel derivatives. In: Life sciences in the dialogue of generations: connections between universities, academia and business community, Ed. 2, 29-30 septembrie 2022, Chişinău. Chișinău, Republica Moldova: Moldova State University, 2022, p. 206. ISBN 978-9975-159-80-7.
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Life sciences in the dialogue of generations: connections between universities, academia and business community 2022
Conferința "Life sciences in the dialogue of generations: connections between universities, academia and business community"
2, Chişinău, Moldova, 29-30 septembrie 2022

Estimation of admet properties of DFH4 and its novel derivatives

CZU: 547.2:615.015

Pag. 206-206

Bolocan (Secara) Natalia, Duka Gh.
 
Institute of Chemistry
 
 
Disponibil în IBN: 24 noiembrie 2022


Rezumat

Computer assisted prediction of absorption, distribution, metabolism, excretion and toxicity (ADMET) was performed using the SwissADME online tool, for the dihydroxyfumaric acid (DFH4) and its synthesized derivatives, which showed good antiradical activities in previous studies (Fig. 1). The colored part of the radar shows the desired physico-chemical surface suitable for oral bioavailability of the compound: LIPO (lipofilicity): -0,7 < XLOGP3 < +5,0; SIZE: 150g/mol < molecular weight < 500g/mol; POLAR (polarity): 20Å2 < TPSA < 130Å2; INSOLU (insolubility): -6 < log S (ESOL) < 0; INSATU (insaturation): 0.25 < ration of sp3 C atoms < 1; FLEX (flexibility): 0 < number of rotatable bonds < 9. All studied compounds satisfy Lipiski’s rule of five, and have a good estimated bioavailability (0.56), while Fig.1. also shows a good drug-likeness. a) DFH4 b) dimethyl 2,3- dihidroxifumarate c) (E)-methyl 2,3-dihydroxy-4-oxo-4-(phenylamino)but- 2-enoate d) 2,3-dihydroxy-N1,N4- di(pyridin-2- il)fumaramide e) (E)-3-(1H-benzo [d]imidazol-2-il)- 2,3- dihydroxiacrylic acid (a) (E)-1,2-di(1H-benzo [d]imidazol-2-il)etene-1,2- diol Fig.1. Bioavailability radars for the studied compounds.

Cuvinte-cheie
dihydroxyfumaric acid, DPPH• assay, functional groups, newly obtained derivates, kinetic behaviors.