The computational study, thermodynamic parameters, and partial inhibition of spermatogenesis exhibited by toxicophores scaffolds of an organic–inorganic hybrid complex of tributyltin (IV)

Abstract

The present investigation focused on the structure and demonstration of partial inhibition of spermatogenesis in male albino rats through pentacoordinate tributyltin (IV) complex of sterically blocked Schiff base of heterocyclic β‐diketone having the general formula Bu3SnL (where ). The aid of physicochemical and spectral analysis suggested the plausible structure of this complex. The density functional theory (DFT) provides the optimized structure of the tributyltin (IV) complex. The computational study of the tributyltin (IV) complex evaluated the thermodynamic parameters, molecular orbitals, principal quantum chemical descriptors, and chemical reactivity. The experimental animals contain three groups, each consisting of nine animals. The male fertility of albino rats of groups II and III treated with tributyltin (IV) complex of sterically blocked Schiff base of heterocyclic β ‐diketone at 10 and 20 mg/kg body wt/day compared with group I during 90 days of the investigation was impaired consistently. Accordingly, the quality and quantity of sperms obtained from cauda epididymis deteriorated in both treatment groups compared with control animals. Blood testes barrier ruptured in the seminiferous tubules as a result of disordered germinal epithelium, substantial loss of germ cells, and remaining germ cell bursting, which stopped spermatogenesis at stage 13 of spermiogenesis. The findings of the study suggest that this complex partially inhibits spermatogenesis. Identifying some toxicophores scaffolds of the complex appears to be a significant contributor to the complete inhibition of spermatogenesis.

Synthesis, characterization, and computational study of N‐protected amino acid inhibitors as well as assessment of corrosion resistance properties on mild steel in .5 M H2SO4 solution

“…The decrease in E gap means easier polarization of molecules. The high value of E gap provides the stability index of the molecule 29 . The literature cites that high E HOMO values possess high electron donating ability, whereas acceptor molecules have low energy empty molecular orbitals.…”

“…The high value of E gap provides the stability index of the molecule. 29 The literature cites that high E HOMO values possess high electron donating ability, whereas acceptor molecules have low energy empty molecular orbitals. The inhibitors, which include the lesser value of E LUMO , accept electrons easily from donor molecules.…”