IN-SILICO IDENTIFICATION OF NEWER POTENTIAL LEMUR TYROSINE KINASE 3 INHIBITORS FOR THE TREATMENT OF BREAST CANCER

Breast cancer refers to cancer emerging from breast tissue, commonly from the lobules that supply the ducts with milk or from the inner linings of milk ducts. Due to the mutation of DNA or RNA from the normal cells and abnormal genes when inherited, cancer cells are evolved. LMTK3 (lemur tyrosine kinase 3) has emerged as an important player in breast cancer, contributing to the advancement of disease and the acquisition of resistance to therapy through a strikingly complex set of mechanisms. This prompted us to design newer LMTK3 inhibitors as efficient therapeutic drugs for the treatment of Breast cancer. Based on the common pharmacophoric features for the inhibition of LMTK3, a series of leads were designed using computational methods. A virtual library consisting of newly designed 100 molecules as LMTK3 inhibitors was constructed. Based on these facts, a scaffold library has been created with 100 newly designed ligands containing aromatic rings, Imidazole, pyrrole, indole, benzimidazole, morpholine, benzothiazole, pyrazine, quinoxaline, pyridine, indolinone, oxazole, quinolizine as LMTK3 inhibitors. The binding mechanism of newly designed ligands with target enzymes LMTK3 inhibitors was studied using a Autodock tools 1.5.6. The designed compounds were further subjected to optimization by drug likeliness properties and filtered by applying ADMET properties. The newly designed ligands BCI08, BCI19, BCI40, BCI42, BCI44, BCI49, BC150, BCI53, BCI73, BCI88 were found to be highly active hits. These compounds bioactive potential and prospective drug-likeness profile make them promising leads for further experimental research.