TY - JOUR AU - Havrylyuk, D.Ya. AU - Zimenkovsky, B.S. AU - Drapak, I.V. AU - Atamanyuk, V.V. AU - Lesyk, R.B. PY - 2020/07/09 Y2 - 2024/03/28 TI - Docking and QSAR analysis of 4-(3,5-diphenyl-4,5-dihydro-pyrazol-l-yl)-l,3- thiazol-2(5H)-ones with anticancer activity in vitro JF - Farmatsevtychnyi zhurnal JA - Farm Zh VL - 0 IS - 6 SE - Original Articles DO - UR - https://pharmj.org.ua/index.php/journal/article/view/897 SP - 69-75 AB - It is established, that 4-(3,5-diaryl-4,5-dihydro-pyrazol-l-yl)-l,3-thiazol-2(5H)-ones possess consĀ­iderable antitumor activity in vitro. Docking research (OpenEye) by traditional 4-thiazolidone biotargets (Bcl-2, tubuline, PPARĪ³ receptors) have shown, that positive results of scoring functions are received only to a fragment of protein Bcl-XL molecule. These facts allow to predict the specified mechanism of action for 4-pyrazolinesubstituted 2-thiazolones. As a result of the QSAR-analysis (BuildQSAR) a number of authentic models of linear regress of antitumor activity dependence from molecular descriptors is received, which can be used for preliminary prediction of anticancer activity on a leukemia lines (CCRF, RPMI) for structurally related compounds. ER -