Molecular Docking and Pharmacological In-silico evaluation of Nitrogen and oxygen Heterocyclic Compounds as promising anticancer agents with an aim of drug repurposing

A Cancer is one of the leading causes of death among deadly diseases that occur in humans. Due to its ability to spread and the uncontrolled cell growth, it affects various organs and tissues. The present study evaluates the interactions between two receptors, 6JOR (FLT3 in complex with Gilteritinib) and HER-2 (Human epidermal growth factor receptor 2), and five existing drugs, with different biological actions and Safety Profiles. The aim is to repurpose established drugs. Molecular dynamics (MD) simulation of the ligand with the target 6JOR showed the most likely binding for Albendazole, with an IDDT value of 0.6598. The Binding affinity prediction maximum for Aripiprazole (-7.24425). Gilteritinib gave IDDT value -6.228. GROMACS was used for dynamic binding and docking using the new wrap mime platform. Pharmacokinetic evaluation based on the rule of five and Prediction of Pharmacology by PASS online. This research highlights the significance of drug repurposing and eliminates the need for drugs with an established safety profile. The study of existing drugs with established safety profiles and in silico pharmacological activity prediction using PASS online leveraged insights into biological activity. Further clinical testing should be conducted to assess anticancer activity in Humans. Keywords: Docking, Dynamics, Cancer, Heterocyclic, Nitrogen, Oxygen