- Tytuł:
- The analysis of structure-anticancer and antiviral activity relationships for macrocyclic pyridinophanes and their analogues on the basis of 4D QSAR models (simplex representation of molecular structure).
- Autorzy:
-
Kuz'min, Victor
Artemenko, Anatoly
Lozitsky, Victor
Muratov, Eugene
Fedtchouk, Alla
Dyachenko, Natalia
Nosach, Lidiya
Gridina, Tatiyana
Shitikova, Larisa
Mudrik, Liubov
Mescheriakov, Aleksey
Chelombitko, Vladislav
Zheltvay, Andrey
Vanden Eynde, Jean-Jaques - Powiązania:
- https://bibliotekanauki.pl/articles/1043822.pdf
- Data publikacji:
- 2002
- Wydawca:
- Polskie Towarzystwo Biochemiczne
- Tematy:
-
macrocyclic pyridinophanes
anticancer and antiviral activity
4D QSAR - Opis:
- A new 4D-QSAR approach has been considered. For all investigated molecules the 3D structural models have been created and the set of conformers (fourth dimension) have been used. Each conformer is represented as a system of different simplexes (tetratomic fragments of fixed structure, chirality and symmetry). The investigation of influence of molecular structure of macrocyclic pyridinophanes, their analogues and certain other compounds on anticancer and antiviral (anti-influenza, antiherpes and antiadenovirus) activity has been carried out by means of the 4D-QSAR. Statistic characteristics for QSAR of PLS (partial least squares) models are satisfactory (R = 0.92-0.97; CVR = 0.63-0.83). Molecular fragments increasing and decreasing biological activity were defined. This information may be useful for design and direct synthesis of novel anticancer and antiviral agents.
- Źródło:
-
Acta Biochimica Polonica; 2002, 49, 1; 157-168
0001-527X - Pojawia się w:
- Acta Biochimica Polonica
- Dostawca treści:
- Biblioteka Nauki
Artykuł