Computational approaches are widely used in drug design, in the finding and optimization of lead compounds. The Way2Drug platform [http://www.way2drug.com/dr] provides access to information about drugs launched in U.S. and Russian Federation, and the opportunities of computer-aided prediction of biological activity for drug-like compounds. Using the computational tools of the platform such as PASS, Cell Line Cytotoxicity Predictor, Acute Rat Toxicity for prediction, we selected the most promising "hits" for the synthesis and testing of biological activity for the search of potential low toxic drug-like compounds with antitumor, antioxidant, antibacterial, antifungal, antiviral, anticonvulsant activities, etc. among 9,10-anthaquinone dithiocarbamates. Experimental tests in vitro showed 10 perspective dithiocarbamates of 9,10-anthaquinone with cytotoxicity to the human lines of lung carcinoma (A549), larynx carcinoma (Hep-2), cervix carcinoma (HeLa), Burkitt′s lymphoma (Raji), primary culture from B-cell lymphoma (BL) and hamster chinese ovary (CHO) cells. Six compounds showed high antimicrobial activity against test-cultures of Escherichia coli B-906, Staphylococcus aureus 209-P, Mycobacterium luteum B-917, Candida tenuis VKM Y-70 and Aspergillus niger VKM F-1119. Three dithiocarbamates revealed antiviral action against Herpes simplex virus type 2 and two compounds – against Epstein-Barr virus. The experimental study of anticonvulsant activity indicated the presence of a moderate effect on short intervals of time (6 hours) for five synthesized compounds. The study of acute oral toxicity shows LD50 &gt;1000 mg/kg for five potential drug-like compounds. Therefore, predicted cytotoxic, antimicrobial, antifungal, antiviral, anticonvulsant activities and acute oral toxicity using tools of the Way2Drug platform were confirmed in in vitro studies.

Discovery of pharmacological potential of 9,10-anthaquinone dithiocarbamates: Virtual screening and experimental study

256th National Meeting (2018)

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