Insilico study of anti-carcinogenic lysyl oxidase-like 2 inhibitors

•Lysyl oxidase homolog 2 (LOXL2) as regulator of carcinogenesis, LOXL2 may serve as a potential therapeutic target against cancer.•In silico drug designing is a time and cost saving approach.•LOXL2 is evidently observed to be over expressed in a majority of human cancers.

Lysyl oxidase homolog 2 (LOXL2), also known as lysyl oxidase-like protein 2 is recently been explored as regulator of carcinogenesis and has been shown to be involved in tumor progression and metastasis of several carcinomas. Therefore LOXL2 has been considered as potential therapeutic target. Doing so, its inhibitors as new chemotherapeutic lead molecules: 4-amino-5-(2-hydroxyphenyl)-1,2,4-triazol-3-thione (2a) and 4-(2-hydroxybenzalidine) amine-5-(2-hydroxy) phenyl-1,2,4-triazole-3-thiol (2b) are synthesized by fusion method (refluxed at 160 °C). Spectral analysis of these triazole derivatives are characterized by FTIR and NMR. Active binding sites and quality of the LOXL2 model is assessed by Ramachandran plots and finally drug–target analysis is performed by computational virtual screening tools. Compounds 2a and 2b showed optimum target binding affinity with −6.2 kcal/mol and −8.9 kcal/mol binding energies. This insilico study will add to our understanding of the drug designing and development, and to target cancer-causing proteins more precisely and quickly than before.