Designing, In Silico Screening and Molecular Docking Studies of Some Novel 5-(4-Bromophenyl)-N-Ethyl-1,3,4-Thiadiazol-2-Amine Derivatives Targeting EGFR Kinase

Lung tumour is prevalent malignancies in population, with (EGFR) serving as critical therapeutic agent as its treatment due to its pivotal role in tumour progression and survival. The present study hypothesises that 5-(4-bromophenyl)-N-ethyl-1,3,4-thiadiazol-2-amine derivatives exhibit significant binding affinities toward EGFR, thereby representing potential anti-cancer agents. These studies we have Designed thiadiazole analogues gone through “Lipinski's rule of 5”, vebers rule, ADMET screening, drug-likeness. The molecular Docking was conducted via PyRx software to evaluate binding interactions of the synthesised derivatives with EGFR kinase domain. We performed the comparative study of docking between the designed thadiazole derivative and standard anticancer drug erlotinib. We conclude that 26 out of 33 molecule follows Lipinski’s rule of five with zero violation, also all compounds successfully passed toxicity assessment. The docking result conclude that the compound SP22, SP23, SP24, SP25, SP26, SP28, SP29, SP30, SP32 and SP33exhibited highest docking score as compared to standard anticancer drug erlotinib targeting EGFR kinase. Hence these molecules are selected for future synthesis. This study highlights the potential of thiadiazole-based scaffolds in anti-cancer drug design.