Antiproliferative activity of cardenolides on cell line A549: structure–activity relationship analysis

摘要: Since the beginning, natural products have represented an important source of bioactive molecules for cancer treatment. Among them, cardenolides attract attention different research groups due to their cardiotonic and antitumor activity. The observed biological activity is closely related Na+/K+-ATPase inhibition potency. Currently, discovery new compounds against urgent need in modern pharmaceutical research. Thus, aim this work determine physicochemical properties substituent effects that module antiproliferative on human lung cell line A549. We build curate a library with results obtained from literature; molecular descriptors were calculated PaDEL software, SAR/QSAR analysis was performed. SAR showed sensitive modifications C D steroidal ring required function hydrogen bond acceptor at C3 position. QSAR models doubly linked-type indicated as lipoaffinity atoms capacity be acceptors are involved increment A549 line. In contrast, presence position very electro-negative molecule decreased effect cells. These suggest strongly position, which must not carbohydrate. Additionally, rings remain without modifications.