De novo design of dual acting compounds for venous thromboembolism. A molecular modeling and docking study

      Аннотация: This study describes ab initio molecular orbital calculations in conjunction with molecular docking and intermolecular interaction calculations for the design of dual TPR/COX2 and dual TPR/TxS inhibitors as drugs for venous thromboembolism and related cardiovascular diseases. It has been described in detail how these dual target drugs lead to synergistic and more beneficial effects as compared to single target drugs.

Ключевые слова: cardiovascular, bromelain, cardiovascular, bromelain, synergistic, ab initio, Allicin, TPR/COX, TPR/TxS, Balance dual inhibition