Abstract
Darunavir is a synthetic nonpeptidic protease inhibitor which has been tested for anticancer properties. To deduce and enhance the anticancer activity of the Darunavir, we have modified its reactive moiety in an effective way. We designed 9 analogues in ChemBioOffice 2010 and minimized using the LigPrep tool of Schrödinger 2011. These analogues can obstruct the activity of other signalling pathways which are implicated in many tumors. Results of the QikProp showed that all the analogues lied in the specified range of all the pharmacokinetic (ADMET) properties required to become the successful drug. Docking study was performed to test its anticancer activity against the biomarkers of the five main types of cancers i.e. bone, brain, breast, colon and skin cancer. Grid was generated for each oncoproteins by specifying the active site amino acids. The binding model of best scoring analogue with each protein was assessed from their G-scores and disclosed by docking analysis using the XP visualizer tool. An analysis of the receptor-ligand interaction studies revealed that these nine Darunavir analogues are active against all cancer biomarkers and have the features to prove themselves as anticancer drugs, further to be synthesized and tested against the cell lines.
Highlights
Cancer is a disease caused by normal cells changing so that they grow in an uncontrolled way
Results & Discussion: Since a long time anti-human immunodeficiency virus (HIV) drugs are being used in cancer treatments
After development of HIV protease in 1990, their potential anti-tumor properties have been under investigation because of their success in treating HIV-related Kaposi’s sarcoma [17]
Summary
Cancer is a disease caused by normal cells changing so that they grow in an uncontrolled way. Cancer is one of the most dreadful diseases in the modern era, which is taking millions of life every year worldwide [1]. Day by day it becomes more dangerous as it can affect any age group and any ethnicity. Cancer is not one disease but a conglomeration of more than 100 diseases, with lots of heterogeneity even within a single tumor type [2]. There are many known causes of cancers like exposure to chemicals, drinking excess alcohol, excessive exposure to sunlight, and genetic differences, to name a few [3]
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