Design, synthesis, molecular docking studies of organotin-drug derivatives as multi-target agents against antibacterial, antifungal, α-amylase, α-glucosidase and butyrylcholinesterase

Abstract

A series of organotin esters has been synthesized using a diverse array of drugs containing carboxylic function with triphenyl/tributyltin. The synthesized derivatives were bioevaluated for antibacterial, antifungal and enzyme inhibition (α-amylase, α-glucosidase and butyrylcholinesterase) activities. Interestingly, compound 3c was found to be most potent in all bioassay and showed higher activity than the standards in case of antibacterial and antifungal activity.The molecular docking was utilized to ascertain the mechanism and mode of action towards the molecular targets indicating that ligands and complexes were stabilized at the active site by electrostatic and hydrophobic forces, consistent with the corresponding experimental results. Docking simulation providing additional information about the possibilities of the inhibitory potential of the compounds against the 1j7t and 1EA1. It has been predicted by in silico calculation and investigation of the binding pattern that compound 3c can serve as the potential surrogate for hit to lead generation and design of novel antibacterial and anti-leishmanial agents.