Development of a synthesis method for the new serotonin derivative, in silico evaluation as a potential EGFR inhibitor, molecular docking, and biological properties

Abstract

This study was performed to produce new derivative of serotonin containing isothiocyanate and the biological activities and drug-like properties of a newly synthesized serotonin derivative were comprehensively evaluated using both experimental and in silico approaches. Though serotonin derivatives were important substance as a new class of potent biological activity, to our knowledge, there is no report on the isothiocyanate derivatives of serotonin in detail. A large number of efforts have been made to synthesize benzyl isothiocyanate derivative serotonin compound (SBT). Antioxidant activity was assessed via Fe+3-Fe+2 (0.856%) transformation, ABTS (92.74%) and DPPH (95.77%) scavenging assays, where SBT exhibited superior radical scavenging capacity. Antimicrobial and cytotoxic activities were evaluated against selected microorganism and cancer cell lines, demonstrating moderate inhibitory effects. To elucidate the molecular basis of its biological activity, molecular docking analysis, ADME and protein-protein interaction (PPI) analysis indicated that SBT binds to the EGFR kinase a more favourable binding energy (-8.46 kcal/mol), possesses favourable pharmacokinetic properties, and may exert biological effects through multiple intracellular pathways rather than a single molecular target, respectively.