Designing And In Silico Screening Of Novel Umbelliferone-Imines for Anti-HIV And Anti-Cancer Activities

Abstract

HIV is a viral infection which is to be addressed with great concern. Another fatal disease is cancer responsible for high mortality. In present work we herein report designing of Umbelliferone-imine (1-16) and their in-silico screening on HIV 1 protease and Cell division protein kinase 2 enzymes using online software SwissDock. Also, theoretical molecular properties and biological activities of newly designed compounds were predicted with help of free online screening engines namely Osiris and Molinspiration. The predicted value of DG for HIV 1 protease were in range of -9.34 Kcal/mol to -8.40 Kcal/mol which indicated very high binding affinities of target and ligand. On basis of binding of ligand to protein residue and from literature it was concluded molecules bind at site of anti-HIV drugs and hence may act as potent HIV 1 protease inhibitors. The Cell division protein kinase 2 inhibition was also predicted in terms of DG which ranged from-8.24 Kcal/mol to -7.43 Kcal/mol.