Russian Journal of General Chemistry. Vol. 92, No. 12, Pages 2698-2707, 2022

Liang-liang Chi^a, Lin-lin Hao^a, Zhi-qiang Cai^a^,*, Du-lin Kong^b^,**, Ya-nan Wang^a, Wei-tao Qin^a, Yang Gao^a, and Zhi-zhuo Qu^a

^aLiaoning Province Professional and Technical Innovation Center for Fine Chemical Engineering of Aromatics Downstream, School of Petrochemical Engineering, Shenyang University of Technology, Liaoyang, 111003 China

^bKey Laboratory of Tropical Translational Medicine of Ministry of Education, Hainan Provincial Key Laboratory for Research and Development of Tropical Herbs, Haikou Key Laboratory of Li Nationality Medicine, School of Pharmacy, Hainan Medical University, Haikou, 571199 China

Abstract— Based on the molecular docking simulation and structure of larotrectinib, some larotrectinib derivatives as antitumor compounds were designed and synthesized. The antitumor activities of the synthesized compounds were tested by A549 and H1975 cell lines with larotrectinib as the positive control drugs. The molecular docking of the selected compounds with protein was carried out to further explain the binding modes and the ADME data of the compounds were predicted, which showed that the compounds had good physicochemical property and biological characteristics. The results showed that the selected compounds had further research potential.

Design, Synthesis, and Biological Evaluation of Novel Pyrazolo[1,5-a]pyrimidine and 1,3-Benzodiazine Derivatives as Potent Antitumor Agents