IN SILICO PHARMACOPHORE SCREENING OF ANTI-CANCER DRUG AGAINST LEPROSY CAUSING PROTEIN SHMT

Leprosy and its interaction with man is one of suffering and misunderstanding. The newest research suggests that at least as early as 4000 B.C. individuals had been infected with Mycobacterium leprae. The disease develops slowly and results in skin lesions and deformities, most often affecting the cooler places on the body such as eyes, nose, earlobes, hands, feet, and testicles. The skin lesions and deformities can be very disfiguring and are the reason that infected individuals historically were considered outcasts in many cultures. The protein Serine hydroxyl-methyl-transferase (SHMT) play a key role in cell physiology as it participate in the different inter conversion pathway of folate coenzymes. Therefore, present work demonstrates to insilico pharmacophore screening, homology modeling and its validation, anticancer drug interaction against Leprosy causing Protein SHMT. The selected compounds were further analyzed and refined using drug-like filters and ADMET analysis. Finally, 25 hits with different scaffolds were picked out for docking studies. These seven hits were predicted to have high inhibitory activity and good ADMET properties; they may act as novel leads for SHMT inhibitors designing.