Some new 2-(2H-chromen-3-yl)-[1,3,4]oxadiazole derivatives 8a-e using Huisgen synthesis of 1,3,4-oxadiazoles reaction. Their structures were verified by 1H NMR and and elemental analyses. Compounds 8a-e were tested against 60 human cancer cell lines for in vitro cytotoxic activities according to the international scientific programme of the US National Institute of Health – DTP (Developmental Therapeutics Program), National Cancer Institute (Bethesda, Maryland, USA). Compounds with moderate activity against certain cancer cell lines were identified. In addition, in collaboration with CO-ADD (The Community for Open Antimicrobial Drug Discovery), we have studied the antibacterial activity against the ESCAPE group of strains and the antifungal activity against C. Albicans ATCC 90028 and C. Neoformans ATCC 208821. The studies allowed us to identify 3-[5-(6-bromo-2H-chromen-3-yl)-[1,3,4]oxadiazol-2-yl]-pyridine as a compound with high antibacterial activity against E. Coli ATCC 25922 with MIC 8 μg/ml. Docking studies have shown high affinity of this compound for the bacterial DNA gyrase of Escherichia coli.

By the reaction of substituted benzaldehydes and indol-3-carbaldehydes (2E)-2-cyano-N-[5-(R-benzyl)-1,3-thiazol-2-yl]-3-(R1-phenyl)prop-2-enamides 3-(1-R¹-1H-indol-3-yl)-2-cyano-N-(5-(R-benzyl)-1,3-thiazol-2-yl)prop-2-enamides were synthesised. The antitumor activity of prepared compounds were investigated. 3-(1-Benzyl-¹H-indol-3-yl)-2-cyano-N-(5-(2-chlorobenzyl)-1,3-thiazol-2-yl)prop-2-enamide (7b) has been identified as hit compound with values of MG-MID GI50 = 3.903 µM, TGI = 29.10 µM, LC50 = 57.54 µM.

Rhodanines are recognized as privileged heterocycles in medicinal chemistry. The main achievements include the development of drug-like molecules with numerous biological activities as well as approved drugs. The Furan nucleus is considered one of the promising heterocyclic cores in medicinal chemistry that showed numerous ranges of activity. The combination of several heterocycles in a one molecule commonly provides much more interest in the enhanced activity profile of its analogs than their parent separate constituents. Such conjugates are promising objects for modern medicinal chemistry. In this review paper recent advances in the synthesis and biological activities rhodanine-furan conjugates which its application in the different field of drug discovery.

A crucial direction in the progress of modern medical chemistry is the development and improvement of theoretical investigation methods of drugs mechanisms of action, predicting their activity, and virtual design of new drugs. This review describes the history of targeted search for biologically active compounds, current in silico approaches and tools used in the rational design of potential drugs, in particular the main computational strategies used in modern drug design are presented and outlines the main methodologies for implementing these strategies.

In the present work, we presented an efficient synthesis and anticancer activity evaluation of some new 3-R-6-(5-arylfuran-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazoles. We have shown that the proposed synthetic protocols provided the possibility to design triazolothiadiazoles diversity with a considerable chemical novelty. The structures of target substances were confirmed by using 1H NMR spectroscopy, mass spectrometry and elemental analysis. The synthesized compounds were selected by the National Cancer Institute Developmental Therapeutic Program for the in vitro cell line screening. Among all the substances tested, three compounds exhibited significant cytotoxic activity.