Exploring the Mechanism of Conversion of Monosulfiram into Disulfiram

Exploring the Mechanism of Conversion of Monosulfiram into Disulfiram

Singh, Vineet Kumar; Gupta, Sukirti ; GUPTA, ASHUTOSH

Abstract

Monosulfiram is a drug used topically in treatment of scabies. Upon its application it shows similar effects as seen in case of disulfiram inhalation, a drug which is used in alcohol aversion therapy. Previous reports have concluded a light induced conversion of monosulfiram (MS) into disulfiram (DS). In the present study a computational approach is being taken to investigate the mechanism of the conversion. Structures have been optimized using MP2 and DFT approach. Insights on their reactivities have been assessed through conceptual DFT. Time-dependent DFT investigation is undertaken to obtain excitation energies for singlet and triplet states. Bond dissociation energies of both molecules are also obtained and analyzed. It is found that conversion of MS into DS occurs in both thermal and photochemical situations.


Keyword(s)

Monosulfiram, Disulfiram, ab initio and DFT Computations, Bond Dissociation Energy, Natural Population Analysis (NPA), Conceptual DFT, Potential Energy Surface, TD-DFT.


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